# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b70631de-6342-4933-859b-9d4af7868608/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 Er2O3 / Ia-3 (206) / materials id 679](https://mdr.nims.go.jp/datasets/25ae5e12-8e4e-4c41-a808-0a7f5be77fd8)

## 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-3"  number: 206  Hall_symbol: "-I 2b 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:  - [    -5.208182820000000,     5.208182820000000,     5.208182820000000 ] # a  - [     5.208182820000000,    -5.208182820000000,     5.208182820000000 ] # b  - [     5.208182820000000,     5.208182820000000,    -5.208182820000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.457205140000000,  0.488681740000000,  0.227992480000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.042794860000000,  0.270787340000000,  0.031476600000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.760689260000000,  0.229212660000000,  0.272007520000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.229212660000000,  0.272007520000000,  0.760689260000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.031476600000000,  0.042794860000000,  0.270787340000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.272007520000000,  0.760689260000000,  0.229212660000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.488681740000000,  0.227992480000000,  0.457205140000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.227992480000000,  0.457205140000000,  0.488681740000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.270787340000000,  0.031476600000000,  0.042794860000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.468523400000000,  0.739310740000000,  0.011318260000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.011318260000000,  0.468523400000000,  0.739310740000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.739310740000000,  0.011318260000000,  0.468523400000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.542794860000000,  0.511318260000000,  0.772007520000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.957205140000000,  0.729212660000000,  0.968523400000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.239310740000000,  0.770787340000000,  0.727992480000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.770787340000000,  0.727992480000000,  0.239310740000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.260689260000000,  0.988681740000000,  0.531476600000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.988681740000000,  0.531476600000000,  0.260689260000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.531476600000000,  0.260689260000000,  0.988681740000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.729212660000000,  0.968523400000000,  0.957205140000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.772007520000000,  0.542794860000000,  0.511318260000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.511318260000000,  0.772007520000000,  0.542794860000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.727992480000000,  0.239310740000000,  0.770787340000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.968523400000000,  0.957205140000000,  0.729212660000000 ]    mass: 15.999400  - symbol: Er # 25    coordinates: [  0.783109560000000,  0.250000000000000,  0.033109560000000 ]    mass: 167.259000  - symbol: Er # 26    coordinates: [  0.033109560000000,  0.783109560000000,  0.250000000000000 ]    mass: 167.259000  - symbol: Er # 27    coordinates: [  0.250000000000000,  0.033109560000000,  0.783109560000000 ]    mass: 167.259000  - symbol: Er # 28    coordinates: [  0.466890440000000,  0.716890440000000,  0.750000000000000 ]    mass: 167.259000  - symbol: Er # 29    coordinates: [  0.750000000000000,  0.466890440000000,  0.716890440000000 ]    mass: 167.259000  - symbol: Er # 30    coordinates: [  0.716890440000000,  0.750000000000000,  0.466890440000000 ]    mass: 167.259000  - symbol: Er # 31    coordinates: [  0.216890440000000,  0.750000000000000,  0.966890440000000 ]    mass: 167.259000  - symbol: Er # 32    coordinates: [  0.966890440000000,  0.216890440000000,  0.750000000000000 ]    mass: 167.259000  - symbol: Er # 33    coordinates: [  0.750000000000000,  0.966890440000000,  0.216890440000000 ]    mass: 167.259000  - symbol: Er # 34    coordinates: [  0.533109560000000,  0.283109560000000,  0.250000000000000 ]    mass: 167.259000  - symbol: Er # 35    coordinates: [  0.250000000000000,  0.533109560000000,  0.283109560000000 ]    mass: 167.259000  - symbol: Er # 36    coordinates: [  0.283109560000000,  0.250000000000000,  0.533109560000000 ]    mass: 167.259000  - symbol: Er # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 167.259000  - symbol: Er # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 167.259000  - symbol: Er # 39    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 167.259000  - symbol: Er # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 167.259000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.096002774341934,     0.096002774341934 ] # a*  - [     0.096002774341934,     0.000000000000000,     0.096002774341934 ] # b*  - [     0.096002774341934,     0.096002774341934,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    10.416365640000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.416365640000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.416365640000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.629734540000000,  0.598257940000000,  0.858947200000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.629734540000000,  0.401742060000000,  0.641052800000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.370265460000000,  0.901742060000000,  0.858947200000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.401742060000000,  0.358947200000000,  0.870265460000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.641052800000000,  0.629734540000000,  0.401742060000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.358947200000000,  0.870265460000000,  0.401742060000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.598257940000000,  0.858947200000000,  0.629734540000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.858947200000000,  0.629734540000000,  0.598257940000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.401742060000000,  0.641052800000000,  0.629734540000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.141052800000000,  0.870265460000000,  0.598257940000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.598257940000000,  0.141052800000000,  0.870265460000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.370265460000000,  0.098257940000000,  0.641052800000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.870265460000000,  0.901742060000000,  0.641052800000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.870265460000000,  0.098257940000000,  0.858947200000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.129734540000000,  0.598257940000000,  0.641052800000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.098257940000000,  0.141052800000000,  0.629734540000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.129734540000000,  0.401742060000000,  0.858947200000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.901742060000000,  0.358947200000000,  0.629734540000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.358947200000000,  0.629734540000000,  0.901742060000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.098257940000000,  0.858947200000000,  0.870265460000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.641052800000000,  0.870265460000000,  0.901742060000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.901742060000000,  0.641052800000000,  0.870265460000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.141052800000000,  0.629734540000000,  0.098257940000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.858947200000000,  0.870265460000000,  0.098257940000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.129734540000000,  0.098257940000000,  0.358947200000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.129734540000000,  0.901742060000000,  0.141052800000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.870265460000000,  0.401742060000000,  0.358947200000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.901742060000000,  0.858947200000000,  0.370265460000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.141052800000000,  0.129734540000000,  0.901742060000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.858947200000000,  0.370265460000000,  0.901742060000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.098257940000000,  0.358947200000000,  0.129734540000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.358947200000000,  0.129734540000000,  0.098257940000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.901742060000000,  0.141052800000000,  0.129734540000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.641052800000000,  0.370265460000000,  0.098257940000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.098257940000000,  0.641052800000000,  0.370265460000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.870265460000000,  0.598257940000000,  0.141052800000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 37    coordinates: [  0.370265460000000,  0.401742060000000,  0.141052800000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.370265460000000,  0.598257940000000,  0.358947200000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 39    coordinates: [  0.629734540000000,  0.098257940000000,  0.141052800000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.598257940000000,  0.641052800000000,  0.129734540000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 41    coordinates: [  0.629734540000000,  0.901742060000000,  0.358947200000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.401742060000000,  0.858947200000000,  0.129734540000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 43    coordinates: [  0.858947200000000,  0.129734540000000,  0.401742060000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.598257940000000,  0.358947200000000,  0.370265460000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 45    coordinates: [  0.141052800000000,  0.370265460000000,  0.401742060000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.401742060000000,  0.141052800000000,  0.370265460000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 47    coordinates: [  0.641052800000000,  0.129734540000000,  0.598257940000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.358947200000000,  0.370265460000000,  0.598257940000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Er # 49    coordinates: [  0.250000000000000,  0.783109560000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 49  - symbol: Er # 50    coordinates: [  0.500000000000000,  0.750000000000000,  0.283109560000000 ]    mass: 167.259000    reduced_to: 50  - symbol: Er # 51    coordinates: [  0.283109560000000,  0.500000000000000,  0.750000000000000 ]    mass: 167.259000    reduced_to: 51  - symbol: Er # 52    coordinates: [  0.000000000000000,  0.750000000000000,  0.716890440000000 ]    mass: 167.259000    reduced_to: 52  - symbol: Er # 53    coordinates: [  0.216890440000000,  0.500000000000000,  0.250000000000000 ]    mass: 167.259000    reduced_to: 53  - symbol: Er # 54    coordinates: [  0.250000000000000,  0.216890440000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 54  - symbol: Er # 55    coordinates: [  0.250000000000000,  0.716890440000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 55  - symbol: Er # 56    coordinates: [  0.000000000000000,  0.750000000000000,  0.216890440000000 ]    mass: 167.259000    reduced_to: 56  - symbol: Er # 57    coordinates: [  0.216890440000000,  0.000000000000000,  0.750000000000000 ]    mass: 167.259000    reduced_to: 57  - symbol: Er # 58    coordinates: [  0.500000000000000,  0.750000000000000,  0.783109560000000 ]    mass: 167.259000    reduced_to: 58  - symbol: Er # 59    coordinates: [  0.283109560000000,  0.000000000000000,  0.250000000000000 ]    mass: 167.259000    reduced_to: 59  - symbol: Er # 60    coordinates: [  0.250000000000000,  0.283109560000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 60  - symbol: Er # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 61  - symbol: Er # 62    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 62  - symbol: Er # 63    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 63  - symbol: Er # 64    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 64  - symbol: Er # 65    coordinates: [  0.750000000000000,  0.283109560000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 49  - symbol: Er # 66    coordinates: [  0.000000000000000,  0.250000000000000,  0.783109560000000 ]    mass: 167.259000    reduced_to: 50  - symbol: Er # 67    coordinates: [  0.783109560000000,  0.000000000000000,  0.250000000000000 ]    mass: 167.259000    reduced_to: 51  - symbol: Er # 68    coordinates: [  0.500000000000000,  0.250000000000000,  0.216890440000000 ]    mass: 167.259000    reduced_to: 52  - symbol: Er # 69    coordinates: [  0.716890440000000,  0.000000000000000,  0.750000000000000 ]    mass: 167.259000    reduced_to: 53  - symbol: Er # 70    coordinates: [  0.750000000000000,  0.716890440000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 54  - symbol: Er # 71    coordinates: [  0.750000000000000,  0.216890440000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 55  - symbol: Er # 72    coordinates: [  0.500000000000000,  0.250000000000000,  0.716890440000000 ]    mass: 167.259000    reduced_to: 56  - symbol: Er # 73    coordinates: [  0.716890440000000,  0.500000000000000,  0.250000000000000 ]    mass: 167.259000    reduced_to: 57  - symbol: Er # 74    coordinates: [  0.000000000000000,  0.250000000000000,  0.283109560000000 ]    mass: 167.259000    reduced_to: 58  - symbol: Er # 75    coordinates: [  0.783109560000000,  0.500000000000000,  0.750000000000000 ]    mass: 167.259000    reduced_to: 59  - symbol: Er # 76    coordinates: [  0.750000000000000,  0.783109560000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 60  - symbol: Er # 77    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 61  - symbol: Er # 78    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 62  - symbol: Er # 79    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 63  - symbol: Er # 80    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 64supercell:  lattice:  - [    10.416365640000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.416365640000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.416365640000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.629734540000000,  0.598257940000000,  0.858947200000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.629734540000000,  0.401742060000000,  0.641052800000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.370265460000000,  0.901742060000000,  0.858947200000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.401742060000000,  0.358947200000000,  0.870265460000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.641052800000000,  0.629734540000000,  0.401742060000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.358947200000000,  0.870265460000000,  0.401742060000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.598257940000000,  0.858947200000000,  0.629734540000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.858947200000000,  0.629734540000000,  0.598257940000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.401742060000000,  0.641052800000000,  0.629734540000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.141052800000000,  0.870265460000000,  0.598257940000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.598257940000000,  0.141052800000000,  0.870265460000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.370265460000000,  0.098257940000000,  0.641052800000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.870265460000000,  0.901742060000000,  0.641052800000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.870265460000000,  0.098257940000000,  0.858947200000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.129734540000000,  0.598257940000000,  0.641052800000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.098257940000000,  0.141052800000000,  0.629734540000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.129734540000000,  0.401742060000000,  0.858947200000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.901742060000000,  0.358947200000000,  0.629734540000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.358947200000000,  0.629734540000000,  0.901742060000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.098257940000000,  0.858947200000000,  0.870265460000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.641052800000000,  0.870265460000000,  0.901742060000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.901742060000000,  0.641052800000000,  0.870265460000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.141052800000000,  0.629734540000000,  0.098257940000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.858947200000000,  0.870265460000000,  0.098257940000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.129734540000000,  0.098257940000000,  0.358947200000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.129734540000000,  0.901742060000000,  0.141052800000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.870265460000000,  0.401742060000000,  0.358947200000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.901742060000000,  0.858947200000000,  0.370265460000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.141052800000000,  0.129734540000000,  0.901742060000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.858947200000000,  0.370265460000000,  0.901742060000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.098257940000000,  0.358947200000000,  0.129734540000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.358947200000000,  0.129734540000000,  0.098257940000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.901742060000000,  0.141052800000000,  0.129734540000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.641052800000000,  0.370265460000000,  0.098257940000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.098257940000000,  0.641052800000000,  0.370265460000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.870265460000000,  0.598257940000000,  0.141052800000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 37    coordinates: [  0.370265460000000,  0.401742060000000,  0.141052800000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.370265460000000,  0.598257940000000,  0.358947200000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 39    coordinates: [  0.629734540000000,  0.098257940000000,  0.141052800000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.598257940000000,  0.641052800000000,  0.129734540000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 41    coordinates: [  0.629734540000000,  0.901742060000000,  0.358947200000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.401742060000000,  0.858947200000000,  0.129734540000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 43    coordinates: [  0.858947200000000,  0.129734540000000,  0.401742060000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.598257940000000,  0.358947200000000,  0.370265460000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 45    coordinates: [  0.141052800000000,  0.370265460000000,  0.401742060000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.401742060000000,  0.141052800000000,  0.370265460000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 47    coordinates: [  0.641052800000000,  0.129734540000000,  0.598257940000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.358947200000000,  0.370265460000000,  0.598257940000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Er # 49    coordinates: [  0.250000000000000,  0.783109560000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 49  - symbol: Er # 50    coordinates: [  0.500000000000000,  0.750000000000000,  0.283109560000000 ]    mass: 167.259000    reduced_to: 50  - symbol: Er # 51    coordinates: [  0.283109560000000,  0.500000000000000,  0.750000000000000 ]    mass: 167.259000    reduced_to: 51  - symbol: Er # 52    coordinates: [  0.000000000000000,  0.750000000000000,  0.716890440000000 ]    mass: 167.259000    reduced_to: 52  - symbol: Er # 53    coordinates: [  0.216890440000000,  0.500000000000000,  0.250000000000000 ]    mass: 167.259000    reduced_to: 53  - symbol: Er # 54    coordinates: [  0.250000000000000,  0.216890440000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 54  - symbol: Er # 55    coordinates: [  0.250000000000000,  0.716890440000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 55  - symbol: Er # 56    coordinates: [  0.000000000000000,  0.750000000000000,  0.216890440000000 ]    mass: 167.259000    reduced_to: 56  - symbol: Er # 57    coordinates: [  0.216890440000000,  0.000000000000000,  0.750000000000000 ]    mass: 167.259000    reduced_to: 57  - symbol: Er # 58    coordinates: [  0.500000000000000,  0.750000000000000,  0.783109560000000 ]    mass: 167.259000    reduced_to: 58  - symbol: Er # 59    coordinates: [  0.283109560000000,  0.000000000000000,  0.250000000000000 ]    mass: 167.259000    reduced_to: 59  - symbol: Er # 60    coordinates: [  0.250000000000000,  0.283109560000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 60  - symbol: Er # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 61  - symbol: Er # 62    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 62  - symbol: Er # 63    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 63  - symbol: Er # 64    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 64  - symbol: Er # 65    coordinates: [  0.750000000000000,  0.283109560000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 49  - symbol: Er # 66    coordinates: [  0.000000000000000,  0.250000000000000,  0.783109560000000 ]    mass: 167.259000    reduced_to: 50  - symbol: Er # 67    coordinates: [  0.783109560000000,  0.000000000000000,  0.250000000000000 ]    mass: 167.259000    reduced_to: 51  - symbol: Er # 68    coordinates: [  0.500000000000000,  0.250000000000000,  0.216890440000000 ]    mass: 167.259000    reduced_to: 52  - symbol: Er # 69    coordinates: [  0.716890440000000,  0.000000000000000,  0.750000000000000 ]    mass: 167.259000    reduced_to: 53  - symbol: Er # 70    coordinates: [  0.750000000000000,  0.716890440000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 54  - symbol: Er # 71    coordinates: [  0.750000000000000,  0.216890440000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 55  - symbol: Er # 72    coordinates: [  0.500000000000000,  0.250000000000000,  0.716890440000000 ]    mass: 167.259000    reduced_to: 56  - symbol: Er # 73    coordinates: [  0.716890440000000,  0.500000000000000,  0.250000000000000 ]    mass: 167.259000    reduced_to: 57  - symbol: Er # 74    coordinates: [  0.000000000000000,  0.250000000000000,  0.283109560000000 ]    mass: 167.259000    reduced_to: 58  - symbol: Er # 75    coordinates: [  0.783109560000000,  0.500000000000000,  0.750000000000000 ]    mass: 167.259000    reduced_to: 59  - symbol: Er # 76    coordinates: [  0.750000000000000,  0.783109560000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 60  - symbol: Er # 77    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 61  - symbol: Er # 78    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 62  - symbol: Er # 79    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 63  - symbol: Er # 80    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 64displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1294909400000000,  0.0174314800000000,  0.0200647200000000 ]  - [  -0.0068200200000000, -0.0017665100000000, -0.0020544900000000 ]  - [   0.0048809900000000, -0.0067228200000000, -0.0042550800000000 ]  - [   0.0031514600000000,  0.0053407100000000,  0.0016810200000000 ]  - [  -0.0014825600000000,  0.0000467600000000, -0.0004669100000000 ]  - [   0.0001950800000000, -0.0002883300000000,  0.0000657500000000 ]  - [  -0.0053026300000000, -0.0023346100000000,  0.0039843800000000 ]  - [   0.0024480100000000,  0.0039994000000000, -0.0062456600000000 ]  - [   0.0036552400000000,  0.0015536300000000,  0.0061872800000000 ]  - [   0.0018947800000000,  0.0003344900000000, -0.0003173700000000 ]  - [  -0.0015736300000000, -0.0001764500000000, -0.0000493300000000 ]  - [   0.0003503300000000, -0.0002349400000000,  0.0004450900000000 ]  - [  -0.0009377500000000,  0.0013693300000000, -0.0005226300000000 ]  - [  -0.0005470600000000, -0.0009329500000000,  0.0000034900000000 ]  - [   0.0037117000000000, -0.0004205100000000,  0.0002684300000000 ]  - [   0.0017201300000000, -0.0011551500000000, -0.0002666600000000 ]  - [   0.0040073000000000,  0.0002389300000000, -0.0002736800000000 ]  - [   0.0055949500000000, -0.0083723700000000, -0.0071418200000000 ]  - [   0.0205631900000000, -0.0031900000000000, -0.0033787100000000 ]  - [   0.0034056900000000,  0.0010217700000000,  0.0008050700000000 ]  - [  -0.0073722400000000,  0.0010953100000000, -0.0019470400000000 ]  - [   0.0215646800000000,  0.0034496500000000,  0.0011773900000000 ]  - [   0.0035311300000000,  0.0006828000000000, -0.0003651900000000 ]  - [   0.0049370100000000,  0.0071033000000000,  0.0039341600000000 ]  - [   0.0009093200000000, -0.0001230200000000, -0.0002034300000000 ]  - [   0.0023309100000000, -0.0002725100000000, -0.0008071600000000 ]  - [  -0.0004876800000000, -0.0002083700000000, -0.0009636000000000 ]  - [  -0.0000239100000000,  0.0001279600000000,  0.0003295200000000 ]  - [   0.0019766100000000,  0.0001867200000000,  0.0002897900000000 ]  - [   0.0033086900000000, -0.0062123000000000,  0.0041430300000000 ]  - [   0.0028548400000000, -0.0009971400000000,  0.0005410400000000 ]  - [   0.0000158600000000,  0.0005506200000000, -0.0002543400000000 ]  - [   0.0000750000000000,  0.0004101400000000,  0.0002858400000000 ]  - [  -0.0046235400000000,  0.0016849000000000, -0.0009907000000000 ]  - [   0.0019635900000000,  0.0002334700000000, -0.0001870000000000 ]  - [   0.0008469900000000, -0.0011928400000000,  0.0033359900000000 ]  - [   0.0066635900000000,  0.0055262800000000, -0.0072358400000000 ]  - [   0.0001724800000000, -0.0000768000000000,  0.0001687700000000 ]  - [  -0.0016883000000000,  0.0002302600000000,  0.0000276000000000 ]  - [  -0.0073521100000000, -0.0029384300000000, -0.0032643200000000 ]  - [  -0.0012726200000000, -0.0001448800000000,  0.0002545600000000 ]  - [  -0.0003439600000000, -0.0005824300000000, -0.0013331200000000 ]  - [   0.0001296100000000, -0.0002645700000000, -0.0001740200000000 ]  - [  -0.0015334300000000,  0.0003777300000000, -0.0006817500000000 ]  - [   0.0015600800000000, -0.0002116300000000, -0.0008216200000000 ]  - [   0.0001870700000000,  0.0000511800000000, -0.0002072800000000 ]  - [  -0.0011682900000000, -0.0007991600000000,  0.0003161800000000 ]  - [  -0.0004407400000000,  0.0013362700000000,  0.0014589700000000 ]  - [  -0.0065092100000000,  0.0032436600000000,  0.0041462000000000 ]  - [   0.0008907600000000,  0.0004811700000000,  0.0010327500000000 ]  - [  -0.0074476500000000, -0.0041286000000000, -0.0045312000000000 ]  - [  -0.0057835500000000, -0.0048835700000000,  0.0034153800000000 ]  - [  -0.0030556300000000,  0.0008579100000000,  0.0017283900000000 ]  - [  -0.0017873500000000, -0.0003092700000000, -0.0001063600000000 ]  - [  -0.0033621200000000,  0.0004062900000000, -0.0014180300000000 ]  - [  -0.0028351500000000,  0.0001682400000000, -0.0012388800000000 ]  - [  -0.0032478000000000,  0.0013075200000000, -0.0015755300000000 ]  - [   0.0248743500000000, -0.0063417000000000,  0.0067737800000000 ]  - [  -0.0010627300000000,  0.0001592200000000,  0.0005747800000000 ]  - [  -0.0041539800000000, -0.0015057900000000, -0.0002821400000000 ]  - [  -0.0024983700000000, -0.0012641800000000,  0.0007766300000000 ]  - [  -0.0076126300000000,  0.0030342700000000, -0.0048450100000000 ]  - [  -0.0009954900000000,  0.0000621900000000,  0.0002196800000000 ]  - [  -0.0038310800000000, -0.0006613300000000,  0.0030314100000000 ]  - [   0.0029684500000000,  0.0013423400000000,  0.0021012500000000 ]  - [  -0.0038356600000000,  0.0030561300000000, -0.0009295400000000 ]  - [   0.0016874500000000, -0.0010087700000000, -0.0012481000000000 ]  - [   0.0020562700000000, -0.0016746100000000,  0.0010879900000000 ]  - [   0.0023506300000000,  0.0004008400000000,  0.0006613900000000 ]  - [   0.0170215500000000, -0.0008079800000000,  0.0007516300000000 ]  - [   0.0034219900000000,  0.0018137900000000, -0.0020291900000000 ]  - [   0.0028739000000000, -0.0011859400000000, -0.0022305600000000 ]  - [   0.0029525400000000,  0.0004450600000000, -0.0001294600000000 ]  - [  -0.0010060400000000,  0.0001224800000000,  0.0002507100000000 ]  - [   0.0314110900000000, -0.0059170300000000, -0.0073109200000000 ]  - [   0.0037631200000000, -0.0022964800000000,  0.0012646600000000 ]  - [   0.0031575300000000, -0.0024413900000000, -0.0017029100000000 ]  - [   0.0003534100000000,  0.0010744500000000, -0.0009602700000000 ]  - [   0.0202172500000000,  0.0002507100000000, -0.0037833000000000 ]  - [   0.0028792600000000,  0.0014360300000000,  0.0011454700000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.1290225400000000, -0.0173003100000000, -0.0198110100000000 ]  - [   0.0067848500000000,  0.0018062400000000,  0.0020881600000000 ]  - [  -0.0048532100000000,  0.0067297600000000,  0.0042808100000000 ]  - [  -0.0031482100000000, -0.0053300000000000, -0.0016515500000000 ]  - [   0.0014613300000000, -0.0000748900000000,  0.0004507300000000 ]  - [  -0.0001569100000000,  0.0003128500000000, -0.0000684000000000 ]  - [   0.0053321100000000,  0.0023506800000000, -0.0040166700000000 ]  - [  -0.0024389800000000, -0.0040074900000000,  0.0062272900000000 ]  - [  -0.0036553900000000, -0.0015908300000000, -0.0062269600000000 ]  - [  -0.0019235100000000, -0.0003022200000000,  0.0003196800000000 ]  - [   0.0015839000000000,  0.0001519400000000,  0.0000727000000000 ]  - [  -0.0003193900000000,  0.0002457600000000, -0.0004806200000000 ]  - [   0.0009355500000000, -0.0013666900000000,  0.0004808000000000 ]  - [   0.0005614000000000,  0.0009384300000000,  0.0000343800000000 ]  - [  -0.0037260100000000,  0.0004216600000000, -0.0003190100000000 ]  - [  -0.0017136100000000,  0.0011286300000000,  0.0002467200000000 ]  - [  -0.0040270600000000, -0.0002623700000000,  0.0003039600000000 ]  - [  -0.0055460600000000,  0.0083209200000000,  0.0070682700000000 ]  - [  -0.0208368200000000,  0.0032291800000000,  0.0034358000000000 ]  - [  -0.0033970700000000, -0.0009617600000000, -0.0007752000000000 ]  - [   0.0073533100000000, -0.0011992500000000,  0.0019294400000000 ]  - [  -0.0212433300000000, -0.0033992700000000, -0.0011222000000000 ]  - [  -0.0035668300000000, -0.0007006000000000,  0.0003932800000000 ]  - [  -0.0049054400000000, -0.0071036100000000, -0.0039435900000000 ]  - [  -0.0009286400000000,  0.0001356800000000,  0.0002355900000000 ]  - [  -0.0023666600000000,  0.0002801500000000,  0.0007914000000000 ]  - [   0.0004927600000000,  0.0002056200000000,  0.0009806600000000 ]  - [   0.0000146900000000, -0.0001011500000000, -0.0003084400000000 ]  - [  -0.0020187400000000, -0.0002010900000000, -0.0002979000000000 ]  - [  -0.0032892300000000,  0.0062000900000000, -0.0041425900000000 ]  - [  -0.0028384300000000,  0.0010147000000000, -0.0005664600000000 ]  - [   0.0000236900000000, -0.0005630700000000,  0.0002590800000000 ]  - [  -0.0000797000000000, -0.0004398500000000, -0.0003137600000000 ]  - [   0.0046058200000000, -0.0016469700000000,  0.0009757500000000 ]  - [  -0.0019674100000000, -0.0002620300000000,  0.0002001200000000 ]  - [  -0.0008506200000000,  0.0012077500000000, -0.0033613200000000 ]  - [  -0.0066515600000000, -0.0055368600000000,  0.0072256400000000 ]  - [  -0.0001387100000000,  0.0000887700000000, -0.0001351100000000 ]  - [   0.0016580600000000, -0.0002210800000000, -0.0000535700000000 ]  - [   0.0073907000000000,  0.0029017100000000,  0.0031498500000000 ]  - [   0.0012480400000000,  0.0001384700000000, -0.0002210700000000 ]  - [   0.0003482100000000,  0.0006218200000000,  0.0013207800000000 ]  - [  -0.0001043700000000,  0.0002487000000000,  0.0001630300000000 ]  - [   0.0015409000000000, -0.0003554300000000,  0.0006984700000000 ]  - [  -0.0015907300000000,  0.0002251000000000,  0.0008108400000000 ]  - [  -0.0001859600000000, -0.0000847800000000,  0.0002288300000000 ]  - [   0.0011418100000000,  0.0007771400000000, -0.0003123900000000 ]  - [   0.0004843900000000, -0.0013234500000000, -0.0014657800000000 ]  - [   0.0065134100000000, -0.0032473500000000, -0.0041563300000000 ]  - [  -0.0009321400000000, -0.0004516600000000, -0.0009837500000000 ]  - [   0.0075053500000000,  0.0041812700000000,  0.0045577200000000 ]  - [   0.0057967900000000,  0.0048714000000000, -0.0034353800000000 ]  - [   0.0029991200000000, -0.0008359100000000, -0.0017169200000000 ]  - [   0.0017899000000000,  0.0002703100000000,  0.0000763100000000 ]  - [   0.0033583300000000, -0.0004530700000000,  0.0014438600000000 ]  - [   0.0028383500000000, -0.0001858000000000,  0.0011999400000000 ]  - [   0.0031818800000000, -0.0013191500000000,  0.0015822000000000 ]  - [  -0.0255546800000000,  0.0072045700000000, -0.0071810100000000 ]  - [   0.0011078200000000, -0.0001452100000000, -0.0005788100000000 ]  - [   0.0041442700000000,  0.0015359800000000,  0.0002676800000000 ]  - [   0.0025203000000000,  0.0012678400000000, -0.0008067500000000 ]  - [   0.0076102500000000, -0.0030009700000000,  0.0048314600000000 ]  - [   0.0009841100000000, -0.0000707800000000, -0.0002286600000000 ]  - [   0.0038482900000000,  0.0006715800000000, -0.0030209800000000 ]  - [  -0.0029400700000000, -0.0013418500000000, -0.0021193000000000 ]  - [   0.0038329800000000, -0.0030578800000000,  0.0009904600000000 ]  - [  -0.0016345400000000,  0.0010078500000000,  0.0012904200000000 ]  - [  -0.0020746700000000,  0.0016504300000000, -0.0011034000000000 ]  - [  -0.0023599300000000, -0.0003771400000000, -0.0006946800000000 ]  - [  -0.0166309000000000,  0.0011963300000000, -0.0002195400000000 ]  - [  -0.0033900100000000, -0.0018620200000000,  0.0020054500000000 ]  - [  -0.0028995600000000,  0.0011739800000000,  0.0021975800000000 ]  - [  -0.0029588100000000, -0.0004503600000000,  0.0001429800000000 ]  - [   0.0010174400000000, -0.0001284900000000, -0.0001946100000000 ]  - [  -0.0301857600000000,  0.0050183800000000,  0.0063037400000000 ]  - [  -0.0037262800000000,  0.0023479200000000, -0.0012762300000000 ]  - [  -0.0032018900000000,  0.0024619000000000,  0.0016847300000000 ]  - [  -0.0003602000000000, -0.0010552000000000,  0.0009484200000000 ]  - [  -0.0207917300000000, -0.0007964900000000,  0.0045288100000000 ]  - [  -0.0029229100000000, -0.0014271200000000, -0.0011138600000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [   0.0175973200000000, -0.0971429700000000, -0.0050579300000000 ]  - [   0.0017752500000000,  0.0054188100000000,  0.0095408700000000 ]  - [  -0.0067280400000000,  0.0066627300000000,  0.0050477800000000 ]  - [   0.0051732400000000,  0.0033598100000000,  0.0010020400000000 ]  - [   0.0002494700000000, -0.0015957800000000,  0.0000694100000000 ]  - [  -0.0003024700000000,  0.0000886100000000, -0.0002394000000000 ]  - [   0.0026821000000000,  0.0040461700000000, -0.0062723800000000 ]  - [  -0.0003875900000000, -0.0053292700000000,  0.0026725700000000 ]  - [  -0.0025562700000000, -0.0055314600000000, -0.0041611000000000 ]  - [  -0.0003293400000000, -0.0000065300000000, -0.0004116100000000 ]  - [  -0.0000770800000000,  0.0046802500000000, -0.0004483900000000 ]  - [   0.0002578700000000,  0.0019219200000000, -0.0000373900000000 ]  - [   0.0013842000000000, -0.0001580400000000, -0.0008426300000000 ]  - [   0.0009588000000000,  0.0026788700000000,  0.0003060000000000 ]  - [  -0.0004320700000000, -0.0010501600000000, -0.0000957200000000 ]  - [  -0.0007928500000000,  0.0015601800000000,  0.0001536600000000 ]  - [  -0.0002644500000000, -0.0007427300000000,  0.0000965100000000 ]  - [  -0.0034562000000000,  0.0048986600000000,  0.0039321100000000 ]  - [  -0.0020674900000000, -0.0074051500000000,  0.0027207100000000 ]  - [  -0.0007554700000000,  0.0000374700000000, -0.0002958400000000 ]  - [   0.0010846400000000,  0.0215803200000000,  0.0040177900000000 ]  - [   0.0039233000000000, -0.0063956400000000, -0.0019204500000000 ]  - [  -0.0002528200000000, -0.0015482300000000,  0.0004114800000000 ]  - [   0.0041299900000000,  0.0055715100000000,  0.0034400800000000 ]  - [  -0.0001449200000000,  0.0007145000000000,  0.0000880500000000 ]  - [   0.0002576500000000,  0.0002392700000000,  0.0002879000000000 ]  - [  -0.0001931600000000, -0.0003575100000000,  0.0007976800000000 ]  - [   0.0004132500000000,  0.0002478500000000,  0.0003262400000000 ]  - [   0.0000215000000000,  0.0019546500000000,  0.0000611400000000 ]  - [  -0.0051205800000000,  0.0036736000000000, -0.0025638300000000 ]  - [   0.0009827300000000, -0.0004496400000000, -0.0002749700000000 ]  - [  -0.0008691700000000,  0.0028386000000000,  0.0009853300000000 ]  - [  -0.0002325700000000,  0.0016515800000000, -0.0000804600000000 ]  - [  -0.0014149600000000,  0.0031693900000000, -0.0051786500000000 ]  - [  -0.0000653900000000, -0.0012211900000000,  0.0003038200000000 ]  - [   0.0012169100000000, -0.0033970000000000,  0.0015591000000000 ]  - [   0.0055541400000000,  0.0051145000000000, -0.0059748000000000 ]  - [   0.0000983400000000, -0.0013367400000000, -0.0002531200000000 ]  - [   0.0002070300000000,  0.0028739100000000,  0.0009045000000000 ]  - [  -0.0027207900000000, -0.0065824000000000,  0.0033457300000000 ]  - [   0.0001253000000000,  0.0000320100000000, -0.0003842000000000 ]  - [  -0.0005693300000000, -0.0000562600000000,  0.0014542200000000 ]  - [  -0.0002770900000000,  0.0017032500000000,  0.0007852600000000 ]  - [   0.0004149600000000, -0.0003948300000000,  0.0003930900000000 ]  - [  -0.0000928600000000,  0.0002003100000000, -0.0000125800000000 ]  - [  -0.0000126900000000,  0.0014626900000000, -0.0008018600000000 ]  - [  -0.0003949200000000,  0.0033909600000000, -0.0007626500000000 ]  - [   0.0010420500000000, -0.0003290300000000,  0.0005587500000000 ]  - [   0.0021431300000000,  0.0018864700000000, -0.0018015900000000 ]  - [   0.0002962700000000,  0.0010875000000000, -0.0008915600000000 ]  - [  -0.0013596400000000,  0.0037594600000000, -0.0017298300000000 ]  - [  -0.0002263500000000,  0.0014960600000000,  0.0014368200000000 ]  - [  -0.0015563600000000,  0.0020746000000000,  0.0010535100000000 ]  - [   0.0001140400000000, -0.0009914300000000,  0.0000063500000000 ]  - [   0.0013599100000000,  0.0005240300000000,  0.0012347400000000 ]  - [  -0.0013272000000000,  0.0013341600000000, -0.0011759500000000 ]  - [   0.0022748300000000, -0.0026646700000000,  0.0019215600000000 ]  - [  -0.0088909200000000,  0.0270643800000000, -0.0093248400000000 ]  - [   0.0002052100000000, -0.0012050000000000, -0.0006164600000000 ]  - [  -0.0022229000000000, -0.0023446400000000,  0.0001139500000000 ]  - [  -0.0011749500000000, -0.0022996900000000,  0.0006299800000000 ]  - [   0.0011145400000000,  0.0036436200000000,  0.0014924900000000 ]  - [  -0.0003252800000000, -0.0014316900000000,  0.0003608300000000 ]  - [   0.0017066400000000,  0.0016051300000000, -0.0013094900000000 ]  - [   0.0006400400000000, -0.0031295800000000, -0.0025247700000000 ]  - [   0.0020864500000000, -0.0033880900000000,  0.0002216800000000 ]  - [   0.0001039300000000, -0.0020552700000000, -0.0015321100000000 ]  - [  -0.0003301900000000, -0.0040048000000000,  0.0012449300000000 ]  - [  -0.0028944200000000, -0.0066263700000000,  0.0034516600000000 ]  - [  -0.0006408400000000,  0.0168455700000000,  0.0011479200000000 ]  - [   0.0003903600000000, -0.0063568900000000,  0.0007529300000000 ]  - [  -0.0018213200000000, -0.0068112800000000, -0.0017374400000000 ]  - [   0.0009290700000000,  0.0034101000000000,  0.0008922100000000 ]  - [   0.0000987400000000, -0.0009905700000000, -0.0000448200000000 ]  - [  -0.0105466900000000,  0.0182011700000000,  0.0048085900000000 ]  - [  -0.0026533300000000,  0.0020454000000000,  0.0021603300000000 ]  - [  -0.0032080600000000,  0.0043019100000000, -0.0014149100000000 ]  - [   0.0013544100000000, -0.0029078600000000,  0.0017931000000000 ]  - [   0.0029732800000000,  0.0139093700000000, -0.0049005800000000 ]  - [   0.0023481500000000, -0.0067229400000000, -0.0049110800000000 ]- atom:    1  displacement:    [   0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]  forces:  - [  -0.0171245200000000,  0.0958879200000000,  0.0052646100000000 ]  - [  -0.0017865500000000, -0.0054203300000000, -0.0096260200000000 ]  - [   0.0067123600000000, -0.0066337000000000, -0.0049955800000000 ]  - [  -0.0052147800000000, -0.0033415000000000, -0.0009750100000000 ]  - [  -0.0002696700000000,  0.0015714800000000, -0.0000807800000000 ]  - [   0.0003226700000000, -0.0000741100000000,  0.0002387800000000 ]  - [  -0.0026633000000000, -0.0040192800000000,  0.0062087500000000 ]  - [   0.0003988200000000,  0.0053190400000000, -0.0026726200000000 ]  - [   0.0025567900000000,  0.0054539400000000,  0.0041331900000000 ]  - [   0.0002993500000000,  0.0000218200000000,  0.0004081000000000 ]  - [   0.0000736100000000, -0.0046828700000000,  0.0004583900000000 ]  - [  -0.0002344800000000, -0.0019148000000000,  0.0000053900000000 ]  - [  -0.0013573300000000,  0.0001470600000000,  0.0007997700000000 ]  - [  -0.0009195900000000, -0.0026675700000000, -0.0002750800000000 ]  - [   0.0004170700000000,  0.0010517200000000,  0.0000634000000000 ]  - [   0.0007843300000000, -0.0015755200000000, -0.0001779800000000 ]  - [   0.0002478900000000,  0.0007468400000000, -0.0000730900000000 ]  - [   0.0034360800000000, -0.0048748300000000, -0.0039330300000000 ]  - [   0.0021886300000000,  0.0073480400000000, -0.0027302800000000 ]  - [   0.0007510400000000, -0.0000186400000000,  0.0003245000000000 ]  - [  -0.0010749900000000, -0.0212431500000000, -0.0039402600000000 ]  - [  -0.0040346300000000,  0.0063559700000000,  0.0019459500000000 ]  - [   0.0002285900000000,  0.0015331200000000, -0.0004121700000000 ]  - [  -0.0041188600000000, -0.0055813000000000, -0.0034548400000000 ]  - [   0.0001225300000000, -0.0007089800000000, -0.0000638200000000 ]  - [  -0.0002845600000000, -0.0002423900000000, -0.0003048500000000 ]  - [   0.0002080500000000,  0.0003561400000000, -0.0007734500000000 ]  - [  -0.0004085300000000, -0.0002302600000000, -0.0003139500000000 ]  - [  -0.0000617300000000, -0.0019677800000000, -0.0000620000000000 ]  - [   0.0051818600000000, -0.0036480500000000,  0.0025471500000000 ]  - [  -0.0009762600000000,  0.0004769200000000,  0.0002483200000000 ]  - [   0.0008801600000000, -0.0028421900000000, -0.0009729200000000 ]  - [   0.0002426300000000, -0.0016825000000000,  0.0000633100000000 ]  - [   0.0013889800000000, -0.0031431500000000,  0.0052129200000000 ]  - [   0.0000591200000000,  0.0012017100000000, -0.0002909200000000 ]  - [  -0.0011932300000000,  0.0033974100000000, -0.0015831400000000 ]  - [  -0.0055230000000000, -0.0051193500000000,  0.0059521600000000 ]  - [  -0.0000765900000000,  0.0013487500000000,  0.0002779700000000 ]  - [  -0.0002308200000000, -0.0028667800000000, -0.0009067700000000 ]  - [   0.0027312500000000,  0.0065510200000000, -0.0034573200000000 ]  - [  -0.0001476700000000, -0.0000386600000000,  0.0004079600000000 ]  - [   0.0005534500000000,  0.0000758600000000, -0.0014593800000000 ]  - [   0.0002973700000000, -0.0017202800000000, -0.0007863000000000 ]  - [  -0.0004094200000000,  0.0004090000000000, -0.0003729300000000 ]  - [   0.0000635700000000, -0.0001788100000000,  0.0000068400000000 ]  - [   0.0000086500000000, -0.0014923600000000,  0.0008218900000000 ]  - [   0.0003756700000000, -0.0033991300000000,  0.0007455800000000 ]  - [  -0.0010221300000000,  0.0003534300000000, -0.0005613500000000 ]  - [  -0.0021306800000000, -0.0018283600000000,  0.0018063200000000 ]  - [  -0.0003180000000000, -0.0010609400000000,  0.0009436900000000 ]  - [   0.0014028700000000, -0.0037643700000000,  0.0017110800000000 ]  - [   0.0002392300000000, -0.0014604900000000, -0.0015006200000000 ]  - [   0.0015158600000000, -0.0020687500000000, -0.0010383700000000 ]  - [  -0.0001031900000000,  0.0009465800000000, -0.0000234800000000 ]  - [  -0.0013490500000000, -0.0005593700000000, -0.0012190200000000 ]  - [   0.0013211200000000, -0.0013434700000000,  0.0011515300000000 ]  - [  -0.0023023000000000,  0.0026593000000000, -0.0019092300000000 ]  - [   0.0078066800000000, -0.0259966200000000,  0.0087032400000000 ]  - [  -0.0001646900000000,  0.0012239600000000,  0.0006152300000000 ]  - [   0.0022302500000000,  0.0023669900000000, -0.0001204900000000 ]  - [   0.0011779100000000,  0.0023237600000000, -0.0006576000000000 ]  - [  -0.0011080100000000, -0.0036708300000000, -0.0014685600000000 ]  - [   0.0003169600000000,  0.0014249800000000, -0.0003644200000000 ]  - [  -0.0016933800000000, -0.0015980600000000,  0.0012988600000000 ]  - [  -0.0006543100000000,  0.0031407500000000,  0.0025129400000000 ]  - [  -0.0020900700000000,  0.0033646600000000, -0.0001586900000000 ]  - [  -0.0000758600000000,  0.0020632100000000,  0.0015508800000000 ]  - [   0.0003320400000000,  0.0039886500000000, -0.0012776300000000 ]  - [   0.0028447200000000,  0.0066086500000000, -0.0034259300000000 ]  - [   0.0010705300000000, -0.0165289200000000, -0.0006368500000000 ]  - [  -0.0004048100000000,  0.0063199600000000, -0.0007808800000000 ]  - [   0.0018374000000000,  0.0068194100000000,  0.0017286000000000 ]  - [  -0.0009483600000000, -0.0034272900000000, -0.0008887700000000 ]  - [  -0.0000891600000000,  0.0009849400000000,  0.0000881700000000 ]  - [   0.0111549900000000, -0.0184341000000000, -0.0051964000000000 ]  - [   0.0026559600000000, -0.0019875900000000, -0.0021556800000000 ]  - [   0.0031896800000000, -0.0043062900000000,  0.0014039900000000 ]  - [  -0.0013499800000000,  0.0029136000000000, -0.0017857300000000 ]  - [  -0.0033821500000000, -0.0140972700000000,  0.0053283300000000 ]  - [  -0.0023300700000000,  0.0067044400000000,  0.0048863900000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0198552300000000, -0.0050315700000000, -0.0991338400000000 ]  - [   0.0020539100000000,  0.0095358400000000,  0.0074556300000000 ]  - [   0.0042833900000000, -0.0050262400000000, -0.0051997600000000 ]  - [  -0.0013986200000000, -0.0023163000000000, -0.0046066400000000 ]  - [   0.0000855100000000,  0.0001494100000000,  0.0046826500000000 ]  - [  -0.0007002400000000,  0.0004453400000000,  0.0016715300000000 ]  - [  -0.0004064700000000, -0.0039919500000000,  0.0024372900000000 ]  - [  -0.0039872300000000, -0.0023641000000000,  0.0040350800000000 ]  - [   0.0051347500000000,  0.0001497400000000,  0.0032902500000000 ]  - [   0.0001395600000000, -0.0000960700000000,  0.0002422400000000 ]  - [  -0.0002561600000000,  0.0000827400000000, -0.0014542200000000 ]  - [   0.0004822000000000,  0.0000242800000000,  0.0005269700000000 ]  - [  -0.0004863000000000, -0.0008217600000000,  0.0001035600000000 ]  - [   0.0000340000000000,  0.0002956900000000, -0.0013264600000000 ]  - [  -0.0003072300000000,  0.0000812000000000, -0.0002768600000000 ]  - [  -0.0002884100000000,  0.0002314900000000,  0.0001055300000000 ]  - [  -0.0003038700000000, -0.0000878400000000, -0.0011938900000000 ]  - [  -0.0041278300000000,  0.0057612600000000,  0.0049030400000000 ]  - [  -0.0034480400000000,  0.0029022300000000, -0.0065889000000000 ]  - [   0.0003880300000000, -0.0001051600000000, -0.0011351400000000 ]  - [  -0.0022629200000000,  0.0033930000000000, -0.0063952900000000 ]  - [   0.0010320500000000, -0.0022618700000000, -0.0073464900000000 ]  - [   0.0001681600000000,  0.0003525100000000, -0.0004067500000000 ]  - [   0.0057815700000000,  0.0083816900000000,  0.0049040900000000 ]  - [  -0.0002368200000000,  0.0000800400000000,  0.0006947600000000 ]  - [   0.0007823200000000,  0.0002933400000000, -0.0002247000000000 ]  - [   0.0009901800000000, -0.0007933200000000,  0.0026594100000000 ]  - [  -0.0003126600000000, -0.0001409300000000,  0.0019234600000000 ]  - [  -0.0000218200000000, -0.0002622700000000, -0.0012156800000000 ]  - [  -0.0001482100000000,  0.0015934500000000, -0.0054901100000000 ]  - [  -0.0008687400000000, -0.0001303200000000, -0.0000254800000000 ]  - [  -0.0001285600000000, -0.0010198600000000, -0.0004632400000000 ]  - [   0.0003117400000000,  0.0006964900000000,  0.0001576600000000 ]  - [   0.0023216000000000, -0.0053335400000000,  0.0033537200000000 ]  - [  -0.0000431700000000, -0.0000132900000000,  0.0020126200000000 ]  - [   0.0033730400000000, -0.0015666700000000,  0.0016619500000000 ]  - [  -0.0072237200000000, -0.0059776000000000,  0.0079257300000000 ]  - [  -0.0001356100000000, -0.0002619500000000,  0.0026234300000000 ]  - [  -0.0000593800000000, -0.0009025300000000, -0.0005415300000000 ]  - [  -0.0021508100000000,  0.0035347700000000,  0.0208511400000000 ]  - [   0.0002215800000000,  0.0003984300000000,  0.0021085700000000 ]  - [  -0.0010391600000000,  0.0012483400000000, -0.0004858500000000 ]  - [  -0.0002313700000000,  0.0011245700000000,  0.0015698100000000 ]  - [   0.0002416700000000, -0.0001741700000000,  0.0035659000000000 ]  - [  -0.0007998000000000,  0.0000821200000000,  0.0014769600000000 ]  - [  -0.0000792700000000, -0.0008001800000000,  0.0015911000000000 ]  - [   0.0001079800000000,  0.0009703100000000,  0.0000292900000000 ]  - [   0.0012400500000000,  0.0006172700000000, -0.0000605200000000 ]  - [  -0.0000887900000000, -0.0019362500000000,  0.0017837000000000 ]  - [   0.0031327600000000, -0.0034535000000000, -0.0053488200000000 ]  - [  -0.0018058300000000, -0.0015155700000000,  0.0033704000000000 ]  - [   0.0015571500000000,  0.0012020100000000,  0.0019047000000000 ]  - [   0.0021967700000000, -0.0013456500000000, -0.0024729600000000 ]  - [   0.0000282700000000, -0.0001747100000000, -0.0012717400000000 ]  - [  -0.0010226800000000,  0.0003409400000000, -0.0024679400000000 ]  - [  -0.0021527900000000,  0.0001928800000000, -0.0022277600000000 ]  - [  -0.0014462300000000,  0.0008388800000000, -0.0000587900000000 ]  - [   0.0037456500000000, -0.0048011200000000,  0.0224226700000000 ]  - [   0.0002389800000000, -0.0001870400000000, -0.0009223000000000 ]  - [   0.0020355700000000,  0.0016087400000000,  0.0019286300000000 ]  - [  -0.0017772900000000, -0.0014920200000000,  0.0022151900000000 ]  - [  -0.0007502000000000,  0.0013914100000000,  0.0023995400000000 ]  - [   0.0001154200000000, -0.0000450900000000, -0.0010809400000000 ]  - [   0.0024398300000000, -0.0001279200000000, -0.0035162400000000 ]  - [   0.0006597600000000, -0.0021216300000000, -0.0044814000000000 ]  - [   0.0014768500000000, -0.0014029600000000,  0.0021456900000000 ]  - [   0.0003669400000000, -0.0014784500000000, -0.0027980400000000 ]  - [  -0.0002833100000000,  0.0030393700000000, -0.0026148900000000 ]  - [   0.0008332200000000,  0.0008683200000000,  0.0027428800000000 ]  - [  -0.0016140000000000, -0.0003403900000000,  0.0189131500000000 ]  - [  -0.0019392900000000,  0.0013736600000000,  0.0027331900000000 ]  - [  -0.0031074300000000, -0.0024515300000000,  0.0026864600000000 ]  - [  -0.0029856200000000,  0.0030513500000000, -0.0071983400000000 ]  - [   0.0000320500000000,  0.0001548400000000, -0.0012346300000000 ]  - [  -0.0112293500000000,  0.0044615700000000,  0.0192340300000000 ]  - [   0.0005250600000000,  0.0022879700000000, -0.0054578600000000 ]  - [  -0.0024065400000000, -0.0003410700000000, -0.0075813400000000 ]  - [  -0.0011438400000000,  0.0007522100000000, -0.0027343900000000 ]  - [  -0.0048702800000000, -0.0014871200000000,  0.0216725300000000 ]  - [   0.0016631300000000,  0.0001918000000000,  0.0023235700000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]  forces:  - [  -0.0200050300000000,  0.0052957100000000,  0.0978859800000000 ]  - [  -0.0020741100000000, -0.0096271100000000, -0.0074975400000000 ]  - [  -0.0042661800000000,  0.0050233300000000,  0.0052210900000000 ]  - [   0.0014083800000000,  0.0023454900000000,  0.0046110600000000 ]  - [  -0.0001033600000000, -0.0001678600000000, -0.0046754900000000 ]  - [   0.0007119800000000, -0.0004165800000000, -0.0016614200000000 ]  - [   0.0003750400000000,  0.0040287700000000, -0.0024444300000000 ]  - [   0.0040365600000000,  0.0023337300000000, -0.0040377900000000 ]  - [  -0.0051679400000000, -0.0001538100000000, -0.0032990700000000 ]  - [  -0.0001639800000000,  0.0001184900000000, -0.0002404600000000 ]  - [   0.0002551400000000, -0.0001054500000000,  0.0014713500000000 ]  - [  -0.0004586600000000, -0.0000235200000000, -0.0005500400000000 ]  - [   0.0005026600000000,  0.0008228400000000, -0.0001328600000000 ]  - [  -0.0000088200000000, -0.0002902200000000,  0.0013525400000000 ]  - [   0.0002964600000000, -0.0000808800000000,  0.0002509600000000 ]  - [   0.0002853900000000, -0.0002524900000000, -0.0001198600000000 ]  - [   0.0002900800000000,  0.0000859100000000,  0.0012168600000000 ]  - [   0.0041233800000000, -0.0057497400000000, -0.0049280200000000 ]  - [   0.0035655800000000, -0.0029254500000000,  0.0065488900000000 ]  - [  -0.0003834000000000,  0.0001270600000000,  0.0011614700000000 ]  - [   0.0022267500000000, -0.0034654200000000,  0.0063614000000000 ]  - [  -0.0011218900000000,  0.0022287200000000,  0.0073684700000000 ]  - [  -0.0001871600000000, -0.0003648700000000,  0.0003968000000000 ]  - [  -0.0057258900000000, -0.0083237800000000, -0.0048708900000000 ]  - [   0.0002157100000000, -0.0000775300000000, -0.0006703200000000 ]  - [  -0.0007997500000000, -0.0002931200000000,  0.0002012400000000 ]  - [  -0.0009664600000000,  0.0007844600000000, -0.0026314600000000 ]  - [   0.0003193000000000,  0.0001613500000000, -0.0019052700000000 ]  - [  -0.0000118100000000,  0.0002457800000000,  0.0012122400000000 ]  - [   0.0001577300000000, -0.0015690900000000,  0.0054973500000000 ]  - [   0.0008756100000000,  0.0001504600000000, -0.0000039700000000 ]  - [   0.0001508800000000,  0.0010022900000000,  0.0004599100000000 ]  - [  -0.0003070000000000, -0.0007230400000000, -0.0001795500000000 ]  - [  -0.0023430800000000,  0.0053256200000000, -0.0033511000000000 ]  - [   0.0000374500000000, -0.0000047700000000, -0.0019979400000000 ]  - [  -0.0033341200000000,  0.0015708300000000, -0.0016880600000000 ]  - [   0.0072219100000000,  0.0059580300000000, -0.0078979100000000 ]  - [   0.0001484400000000,  0.0002667900000000, -0.0025913600000000 ]  - [   0.0000322200000000,  0.0008999700000000,  0.0005199700000000 ]  - [   0.0020998000000000, -0.0034811600000000, -0.0205341900000000 ]  - [  -0.0002423200000000, -0.0003909400000000, -0.0020762200000000 ]  - [   0.0010265000000000, -0.0012131700000000,  0.0004573200000000 ]  - [   0.0002508500000000, -0.0011446500000000, -0.0015635100000000 ]  - [  -0.0002419700000000,  0.0001833100000000, -0.0035447900000000 ]  - [   0.0007740200000000, -0.0000665500000000, -0.0014812400000000 ]  - [   0.0000782800000000,  0.0007692100000000, -0.0015701900000000 ]  - [  -0.0001250300000000, -0.0009955900000000, -0.0000312300000000 ]  - [  -0.0012221300000000, -0.0005978500000000,  0.0000674200000000 ]  - [   0.0000820200000000,  0.0019835800000000, -0.0017535200000000 ]  - [  -0.0031138400000000,  0.0034299200000000,  0.0053653200000000 ]  - [   0.0018463200000000,  0.0015201700000000, -0.0034051900000000 ]  - [  -0.0015493600000000, -0.0011850400000000, -0.0019726300000000 ]  - [  -0.0022342100000000,  0.0013534400000000,  0.0024930100000000 ]  - [  -0.0000208700000000,  0.0001354600000000,  0.0012460100000000 ]  - [   0.0010296000000000, -0.0003832100000000,  0.0024717000000000 ]  - [   0.0021351500000000, -0.0002015400000000,  0.0021996800000000 ]  - [   0.0013917200000000, -0.0008330600000000,  0.0000562700000000 ]  - [  -0.0039796700000000,  0.0050707000000000, -0.0224710600000000 ]  - [  -0.0001955300000000,  0.0002020000000000,  0.0009278500000000 ]  - [  -0.0020356300000000, -0.0015772700000000, -0.0019221400000000 ]  - [   0.0017777300000000,  0.0015022100000000, -0.0022235900000000 ]  - [   0.0007506700000000, -0.0013973000000000, -0.0023639600000000 ]  - [  -0.0001268500000000,  0.0000388700000000,  0.0010656300000000 ]  - [  -0.0024327400000000,  0.0001408800000000,  0.0035088900000000 ]  - [  -0.0006707300000000,  0.0021416000000000,  0.0044705700000000 ]  - [  -0.0014772700000000,  0.0013855800000000, -0.0020912700000000 ]  - [  -0.0003271100000000,  0.0014724300000000,  0.0028213700000000 ]  - [   0.0002806900000000, -0.0030408300000000,  0.0025904400000000 ]  - [  -0.0008556500000000, -0.0008516100000000, -0.0027754500000000 ]  - [   0.0021913500000000,  0.0008491800000000, -0.0183027900000000 ]  - [   0.0019428900000000, -0.0014199100000000, -0.0027294100000000 ]  - [   0.0031150400000000,  0.0024500700000000, -0.0027417500000000 ]  - [   0.0029299500000000, -0.0030152500000000,  0.0071765600000000 ]  - [  -0.0000262100000000, -0.0001573800000000,  0.0012858800000000 ]  - [   0.0119615500000000, -0.0048813000000000, -0.0195417800000000 ]  - [  -0.0005239100000000, -0.0022677100000000,  0.0054679200000000 ]  - [   0.0024170000000000,  0.0003654600000000,  0.0075905000000000 ]  - [   0.0011442600000000, -0.0007396300000000,  0.0027197700000000 ]  - [   0.0040524500000000,  0.0008603600000000, -0.0209644700000000 ]  - [  -0.0016848100000000, -0.0001743900000000, -0.0022845200000000 ]- atom:   49  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0065072000000000,  0.0021452800000000, -0.0000733000000000 ]  - [  -0.0017874900000000, -0.0001088800000000, -0.0000273900000000 ]  - [   0.0169943100000000, -0.0006987800000000,  0.0017426100000000 ]  - [   0.0010768600000000,  0.0034435600000000,  0.0004829500000000 ]  - [  -0.0028106300000000,  0.0012524300000000, -0.0015458100000000 ]  - [   0.0027682700000000, -0.0006693500000000, -0.0034368700000000 ]  - [  -0.0033772700000000, -0.0013869800000000,  0.0030485600000000 ]  - [  -0.0028089500000000, -0.0012735000000000, -0.0015393900000000 ]  - [   0.0014841700000000,  0.0011838000000000,  0.0048675900000000 ]  - [   0.0027489000000000,  0.0006912100000000, -0.0034365000000000 ]  - [  -0.0039958600000000, -0.0030533500000000,  0.0016792000000000 ]  - [   0.0029624600000000, -0.0006445000000000,  0.0006542000000000 ]  - [  -0.0033576000000000,  0.0013538400000000, -0.0010399300000000 ]  - [  -0.0041382000000000,  0.0022246100000000, -0.0020230500000000 ]  - [   0.0037320800000000, -0.0026534700000000, -0.0005390000000000 ]  - [   0.0013354500000000, -0.0002029500000000,  0.0001647500000000 ]  - [   0.0033929600000000, -0.0004063200000000, -0.0019343100000000 ]  - [  -0.0009872700000000, -0.0001525200000000, -0.0001292600000000 ]  - [   0.0196155400000000, -0.0071153300000000, -0.0052000500000000 ]  - [   0.0259243200000000, -0.0046053900000000,  0.0062680500000000 ]  - [  -0.0072041700000000, -0.0001382200000000,  0.0008999800000000 ]  - [  -0.0068053000000000, -0.0024476700000000, -0.0011531700000000 ]  - [   0.0191631600000000,  0.0064981900000000, -0.0048053500000000 ]  - [  -0.0071681800000000,  0.0001380600000000,  0.0008795500000000 ]  - [   0.0029428200000000,  0.0006503200000000,  0.0006801800000000 ]  - [   0.0166569000000000,  0.0010113100000000,  0.0020622200000000 ]  - [  -0.0017839400000000,  0.0001091900000000, -0.0000200800000000 ]  - [  -0.0033781300000000,  0.0013996800000000,  0.0030607600000000 ]  - [   0.0033693700000000,  0.0045331100000000, -0.0017191000000000 ]  - [  -0.0024786500000000, -0.0017207100000000, -0.0010536200000000 ]  - [   0.0010740800000000, -0.0034419800000000,  0.0004540300000000 ]  - [   0.0034005300000000, -0.0045573500000000, -0.0017234000000000 ]  - [  -0.0039936500000000,  0.0030232800000000,  0.0016529500000000 ]  - [  -0.0024850200000000,  0.0017390100000000, -0.0010433700000000 ]  - [   0.0014683300000000, -0.0011977100000000,  0.0048781400000000 ]  - [  -0.0065049800000000, -0.0021246500000000, -0.0000944300000000 ]  - [   0.0034278400000000,  0.0003953000000000, -0.0019445900000000 ]  - [   0.0037636100000000,  0.0026585000000000, -0.0005115500000000 ]  - [  -0.0041582900000000, -0.0022327300000000, -0.0020459700000000 ]  - [  -0.0068244000000000,  0.0024600100000000, -0.0011954000000000 ]  - [  -0.0033627700000000, -0.0013549900000000, -0.0010152700000000 ]  - [   0.0271360300000000,  0.0052728800000000,  0.0073054000000000 ]  - [  -0.0009193400000000,  0.0005609300000000,  0.0006135800000000 ]  - [  -0.0009827600000000,  0.0001617000000000, -0.0001165900000000 ]  - [  -0.0000728200000000, -0.0015774000000000,  0.0019189400000000 ]  - [   0.0013368200000000,  0.0001823100000000,  0.0001835900000000 ]  - [  -0.0009276400000000, -0.0005887300000000,  0.0006148800000000 ]  - [  -0.0000500800000000,  0.0015883000000000,  0.0019103500000000 ]  - [  -0.1682188800000000, -0.0004628100000000,  0.0096982000000000 ]  - [   0.0082335900000000, -0.0062824400000000,  0.0142297100000000 ]  - [  -0.0075793400000000, -0.0051852200000000, -0.0062714300000000 ]  - [   0.0082434800000000,  0.0062984800000000,  0.0141280600000000 ]  - [  -0.0076190600000000,  0.0052391600000000, -0.0063074300000000 ]  - [  -0.0030799400000000, -0.0000187600000000, -0.0012199200000000 ]  - [  -0.0066411900000000, -0.0000207700000000, -0.0013954000000000 ]  - [   0.0191604900000000,  0.0032801300000000, -0.0186185800000000 ]  - [  -0.0191908000000000, -0.0033397600000000,  0.0033519600000000 ]  - [   0.0192691100000000, -0.0033653700000000, -0.0188153000000000 ]  - [  -0.0191685200000000,  0.0033000900000000,  0.0032949400000000 ]  - [  -0.0062707700000000,  0.0000228400000000,  0.0000683500000000 ]  - [   0.0204600800000000, -0.0232364300000000, -0.0007743100000000 ]  - [   0.0080454500000000,  0.0124272200000000,  0.0040289200000000 ]  - [   0.0000656700000000, -0.0017620700000000, -0.0005029300000000 ]  - [   0.0010039600000000,  0.0014413800000000, -0.0009644500000000 ]  - [   0.0023308700000000,  0.0000135100000000, -0.0003449400000000 ]  - [   0.0000873300000000, -0.0012000900000000,  0.0013129700000000 ]  - [   0.0055836400000000, -0.0011652900000000, -0.0011804100000000 ]  - [   0.0000761600000000,  0.0011945700000000,  0.0012758600000000 ]  - [   0.0055587200000000,  0.0011755000000000, -0.0012085800000000 ]  - [   0.0120446000000000, -0.0000304900000000,  0.0007258900000000 ]  - [   0.0053643900000000, -0.0000186800000000, -0.0003900200000000 ]  - [   0.0006895100000000,  0.0003986600000000, -0.0017058600000000 ]  - [   0.0045391400000000, -0.0005839400000000,  0.0004029200000000 ]  - [   0.0007072100000000, -0.0003925900000000, -0.0016670100000000 ]  - [   0.0045652200000000,  0.0005677600000000,  0.0003912900000000 ]  - [   0.0051922100000000,  0.0000192900000000,  0.0000192300000000 ]  - [   0.0009806000000000, -0.0014338900000000, -0.0009609400000000 ]  - [   0.0000559800000000,  0.0017679500000000, -0.0005072000000000 ]  - [   0.0080089600000000, -0.0124830100000000,  0.0039861200000000 ]  - [   0.0205979100000000,  0.0235117200000000, -0.0007354000000000 ]- atom:   49  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [   0.0032137500000000,  0.0018589400000000, -0.0019379300000000 ]  - [   0.0002632500000000, -0.0009805000000000, -0.0001704100000000 ]  - [  -0.0007561300000000,  0.0169163100000000,  0.0003637400000000 ]  - [   0.0008951200000000, -0.0053325300000000, -0.0009629500000000 ]  - [  -0.0003587500000000,  0.0016267100000000, -0.0000999400000000 ]  - [  -0.0008297500000000,  0.0023846100000000, -0.0028668600000000 ]  - [   0.0002019500000000,  0.0021272600000000, -0.0009782800000000 ]  - [   0.0003587500000000,  0.0016267100000000,  0.0000999400000000 ]  - [   0.0014519900000000,  0.0019157600000000, -0.0034386400000000 ]  - [   0.0008297500000000,  0.0023846100000000,  0.0028668600000000 ]  - [  -0.0012526500000000, -0.0026059000000000,  0.0011270700000000 ]  - [  -0.0013056300000000, -0.0031106700000000,  0.0021102400000000 ]  - [   0.0004474700000000,  0.0005339000000000,  0.0003380300000000 ]  - [   0.0015587000000000, -0.0023308300000000,  0.0016076700000000 ]  - [  -0.0023371600000000,  0.0020134100000000, -0.0022893200000000 ]  - [   0.0011717600000000, -0.0022171900000000,  0.0012020500000000 ]  - [  -0.0018560900000000, -0.0063332700000000, -0.0013676000000000 ]  - [   0.0000603600000000, -0.0012520500000000,  0.0002042000000000 ]  - [  -0.0111052300000000,  0.0302127400000000,  0.0104075900000000 ]  - [  -0.0092147000000000,  0.0225018700000000, -0.0071200400000000 ]  - [  -0.0029694500000000,  0.0029826300000000,  0.0009262100000000 ]  - [  -0.0017426900000000,  0.0026828400000000, -0.0021711000000000 ]  - [   0.0111052300000000,  0.0302127400000000, -0.0104075900000000 ]  - [   0.0029694500000000,  0.0029826300000000, -0.0009262100000000 ]  - [   0.0013056300000000, -0.0031106700000000, -0.0021102400000000 ]  - [   0.0007561300000000,  0.0169163100000000, -0.0003637400000000 ]  - [  -0.0002632500000000, -0.0009805000000000,  0.0001704100000000 ]  - [  -0.0002019500000000,  0.0021272600000000,  0.0009782800000000 ]  - [   0.0018337300000000, -0.0075099200000000,  0.0013893600000000 ]  - [  -0.0021906600000000, -0.0029937900000000, -0.0015454300000000 ]  - [  -0.0008951200000000, -0.0053325300000000,  0.0009629500000000 ]  - [  -0.0018337300000000, -0.0075099200000000, -0.0013893600000000 ]  - [   0.0012526500000000, -0.0026059000000000, -0.0011270700000000 ]  - [   0.0021906600000000, -0.0029937900000000,  0.0015454300000000 ]  - [  -0.0014519900000000,  0.0019157600000000,  0.0034386400000000 ]  - [  -0.0032137500000000,  0.0018589400000000,  0.0019379300000000 ]  - [   0.0018560900000000, -0.0063332700000000,  0.0013676000000000 ]  - [   0.0023371600000000,  0.0020134100000000,  0.0022893200000000 ]  - [  -0.0015587000000000, -0.0023308300000000, -0.0016076700000000 ]  - [   0.0017426900000000,  0.0026828400000000,  0.0021711000000000 ]  - [  -0.0004474700000000,  0.0005339000000000, -0.0003380300000000 ]  - [   0.0092147000000000,  0.0225018700000000,  0.0071200400000000 ]  - [   0.0002318600000000, -0.0010986600000000, -0.0001941200000000 ]  - [  -0.0000603600000000, -0.0012520500000000, -0.0002042000000000 ]  - [  -0.0014295400000000, -0.0031852400000000,  0.0022678400000000 ]  - [  -0.0011717600000000, -0.0022171900000000, -0.0012020500000000 ]  - [  -0.0002318600000000, -0.0010986600000000,  0.0001941200000000 ]  - [   0.0014295400000000, -0.0031852400000000, -0.0022678400000000 ]  - [   0.0000000000000000, -0.1675709600000000,  0.0000000000000000 ]  - [   0.0009705300000000, -0.0075535300000000,  0.0007128800000000 ]  - [   0.0007501300000000,  0.0109263000000000,  0.0140931400000000 ]  - [  -0.0009705300000000, -0.0075535300000000, -0.0007128800000000 ]  - [  -0.0007501300000000,  0.0109263000000000, -0.0140931400000000 ]  - [   0.0000000000000000,  0.0039633600000000,  0.0000000000000000 ]  - [   0.0000000000000000, -0.0051314500000000,  0.0000000000000000 ]  - [   0.0042195900000000, -0.0191427400000000, -0.0053427600000000 ]  - [  -0.0053466600000000,  0.0115489200000000, -0.0187879300000000 ]  - [  -0.0042195900000000, -0.0191427400000000,  0.0053427600000000 ]  - [   0.0053466600000000,  0.0115489200000000,  0.0187879300000000 ]  - [   0.0000000000000000,  0.0112943800000000,  0.0000000000000000 ]  - [  -0.0203192900000000,  0.0120866100000000, -0.0023417600000000 ]  - [   0.0142440500000000,  0.0111378300000000,  0.0048032900000000 ]  - [  -0.0016710800000000, -0.0000133200000000,  0.0002104400000000 ]  - [   0.0020033400000000,  0.0007221200000000, -0.0004624200000000 ]  - [   0.0000000000000000,  0.0014218100000000,  0.0000000000000000 ]  - [  -0.0005749300000000,  0.0055442700000000, -0.0003748800000000 ]  - [  -0.0003681800000000, -0.0000015500000000,  0.0013072900000000 ]  - [   0.0005749300000000,  0.0055442700000000,  0.0003748800000000 ]  - [   0.0003681800000000, -0.0000015500000000, -0.0013072900000000 ]  - [   0.0000000000000000, -0.0045316800000000,  0.0000000000000000 ]  - [   0.0000000000000000,  0.0032563900000000,  0.0000000000000000 ]  - [  -0.0007451500000000,  0.0045350100000000,  0.0002518900000000 ]  - [   0.0002753600000000,  0.0006369700000000, -0.0016864800000000 ]  - [   0.0007451500000000,  0.0045350100000000, -0.0002518900000000 ]  - [  -0.0002753600000000,  0.0006369700000000,  0.0016864800000000 ]  - [   0.0000000000000000, -0.0011684800000000,  0.0000000000000000 ]  - [  -0.0020033400000000,  0.0007221200000000,  0.0004624200000000 ]  - [   0.0016710800000000, -0.0000133200000000, -0.0002104400000000 ]  - [  -0.0142440500000000,  0.0111378300000000, -0.0048032900000000 ]  - [   0.0203192900000000,  0.0120866100000000,  0.0023417600000000 ]- atom:   49  displacement:    [   0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]  forces:  - [  -0.0032390600000000, -0.0018673700000000,  0.0019787200000000 ]  - [  -0.0002811600000000,  0.0009670100000000,  0.0001449700000000 ]  - [   0.0012094500000000, -0.0164530400000000, -0.0008316400000000 ]  - [  -0.0009259700000000,  0.0053760700000000,  0.0010062500000000 ]  - [   0.0003417600000000, -0.0016677700000000,  0.0000942900000000 ]  - [   0.0008529700000000, -0.0023641500000000,  0.0028822700000000 ]  - [  -0.0001945200000000, -0.0021139100000000,  0.0009603600000000 ]  - [  -0.0003417600000000, -0.0016677700000000, -0.0000942900000000 ]  - [  -0.0014680400000000, -0.0019585100000000,  0.0034341900000000 ]  - [  -0.0008529700000000, -0.0023641500000000, -0.0028822700000000 ]  - [   0.0012601600000000,  0.0026028600000000, -0.0011122300000000 ]  - [   0.0013322900000000,  0.0031467000000000, -0.0021482500000000 ]  - [  -0.0004421800000000, -0.0005360100000000, -0.0003848900000000 ]  - [  -0.0015298700000000,  0.0023672500000000, -0.0015856400000000 ]  - [   0.0023395400000000, -0.0020318300000000,  0.0022654600000000 ]  - [  -0.0011697000000000,  0.0022063300000000, -0.0012114900000000 ]  - [   0.0018597200000000,  0.0063520600000000,  0.0014179600000000 ]  - [  -0.0000619400000000,  0.0012658000000000, -0.0002148400000000 ]  - [   0.0120851700000000, -0.0313422900000000, -0.0112939000000000 ]  - [   0.0087935900000000, -0.0223875100000000,  0.0067827600000000 ]  - [   0.0029498800000000, -0.0029694300000000, -0.0009386700000000 ]  - [   0.0017372500000000, -0.0027431100000000,  0.0022094700000000 ]  - [  -0.0120851700000000, -0.0313422900000000,  0.0112939000000000 ]  - [  -0.0029498800000000, -0.0029694300000000,  0.0009386700000000 ]  - [  -0.0013322900000000,  0.0031467000000000,  0.0021482500000000 ]  - [  -0.0012094500000000, -0.0164530400000000,  0.0008316400000000 ]  - [   0.0002811600000000,  0.0009670100000000, -0.0001449700000000 ]  - [   0.0001945200000000, -0.0021139100000000, -0.0009603600000000 ]  - [  -0.0018192500000000,  0.0074728600000000, -0.0013616900000000 ]  - [   0.0022395100000000,  0.0030269400000000,  0.0015410600000000 ]  - [   0.0009259700000000,  0.0053760700000000, -0.0010062500000000 ]  - [   0.0018192500000000,  0.0074728600000000,  0.0013616900000000 ]  - [  -0.0012601600000000,  0.0026028600000000,  0.0011122300000000 ]  - [  -0.0022395100000000,  0.0030269400000000, -0.0015410600000000 ]  - [   0.0014680400000000, -0.0019585100000000, -0.0034341900000000 ]  - [   0.0032390600000000, -0.0018673700000000, -0.0019787200000000 ]  - [  -0.0018597200000000,  0.0063520600000000, -0.0014179600000000 ]  - [  -0.0023395400000000, -0.0020318300000000, -0.0022654600000000 ]  - [   0.0015298700000000,  0.0023672500000000,  0.0015856400000000 ]  - [  -0.0017372500000000, -0.0027431100000000, -0.0022094700000000 ]  - [   0.0004421800000000, -0.0005360100000000,  0.0003848900000000 ]  - [  -0.0087935900000000, -0.0223875100000000, -0.0067827600000000 ]  - [  -0.0002102000000000,  0.0010910600000000,  0.0001894700000000 ]  - [   0.0000619400000000,  0.0012658000000000,  0.0002148400000000 ]  - [   0.0014094200000000,  0.0032208600000000, -0.0022973100000000 ]  - [   0.0011697000000000,  0.0022063300000000,  0.0012114900000000 ]  - [   0.0002102000000000,  0.0010910600000000, -0.0001894700000000 ]  - [  -0.0014094200000000,  0.0032208600000000,  0.0022973100000000 ]  - [   0.0000000000000000,  0.1687443000000000,  0.0000000000000000 ]  - [  -0.0010360400000000,  0.0076375600000000, -0.0007328600000000 ]  - [  -0.0006924000000000, -0.0109594200000000, -0.0142527400000000 ]  - [   0.0010360400000000,  0.0076375600000000,  0.0007328600000000 ]  - [   0.0006924000000000, -0.0109594200000000,  0.0142527400000000 ]  - [   0.0000000000000000, -0.0040116700000000,  0.0000000000000000 ]  - [   0.0000000000000000,  0.0051191100000000,  0.0000000000000000 ]  - [  -0.0041679500000000,  0.0192244100000000,  0.0052830400000000 ]  - [   0.0052922000000000, -0.0115668400000000,  0.0186429100000000 ]  - [   0.0041679500000000,  0.0192244100000000, -0.0052830400000000 ]  - [  -0.0052922000000000, -0.0115668400000000, -0.0186429100000000 ]  - [   0.0000000000000000, -0.0112936700000000,  0.0000000000000000 ]  - [   0.0201757300000000, -0.0121092300000000,  0.0023292000000000 ]  - [  -0.0143882900000000, -0.0111924100000000, -0.0047886200000000 ]  - [   0.0016639700000000,  0.0000054600000000, -0.0002078100000000 ]  - [  -0.0019908200000000, -0.0006964500000000,  0.0004621600000000 ]  - [   0.0000000000000000, -0.0014335600000000,  0.0000000000000000 ]  - [   0.0005481000000000, -0.0055826100000000,  0.0003893900000000 ]  - [   0.0003942600000000, -0.0000089900000000, -0.0012859100000000 ]  - [  -0.0005481000000000, -0.0055826100000000, -0.0003893900000000 ]  - [  -0.0003942600000000, -0.0000089900000000,  0.0012859100000000 ]  - [   0.0000000000000000,  0.0045231900000000,  0.0000000000000000 ]  - [   0.0000000000000000, -0.0033003200000000,  0.0000000000000000 ]  - [   0.0007590300000000, -0.0045647500000000, -0.0002946400000000 ]  - [  -0.0002886100000000, -0.0006283000000000,  0.0016883200000000 ]  - [  -0.0007590300000000, -0.0045647500000000,  0.0002946400000000 ]  - [   0.0002886100000000, -0.0006283000000000, -0.0016883200000000 ]  - [   0.0000000000000000,  0.0012140000000000,  0.0000000000000000 ]  - [   0.0019908200000000, -0.0006964500000000, -0.0004621600000000 ]  - [  -0.0016639700000000,  0.0000054600000000,  0.0002078100000000 ]  - [   0.0143882900000000, -0.0111924100000000,  0.0047886200000000 ]  - [  -0.0201757300000000, -0.0121092300000000, -0.0023292000000000 ]- atom:   49  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0041485900000000, -0.0018011700000000,  0.0017666000000000 ]  - [   0.0000910400000000,  0.0000113500000000, -0.0012654000000000 ]  - [  -0.0002392900000000, -0.0006452200000000,  0.0183503700000000 ]  - [   0.0003052300000000, -0.0031211500000000,  0.0009121600000000 ]  - [  -0.0014811800000000,  0.0009963000000000, -0.0020571500000000 ]  - [  -0.0008622500000000,  0.0004007600000000, -0.0066217000000000 ]  - [   0.0020792900000000,  0.0014831600000000, -0.0038484800000000 ]  - [  -0.0014677700000000, -0.0010241000000000, -0.0020640800000000 ]  - [   0.0002263500000000, -0.0015542000000000, -0.0057944200000000 ]  - [  -0.0008615100000000, -0.0003816900000000, -0.0066086700000000 ]  - [   0.0003332900000000, -0.0002852300000000,  0.0020721000000000 ]  - [   0.0021131400000000,  0.0025087700000000, -0.0044828700000000 ]  - [  -0.0014146900000000,  0.0012267100000000, -0.0024878300000000 ]  - [   0.0002938400000000,  0.0001205700000000,  0.0019372600000000 ]  - [  -0.0012705000000000, -0.0021473000000000, -0.0054677100000000 ]  - [  -0.0013239400000000,  0.0021313500000000, -0.0028510000000000 ]  - [  -0.0020347700000000, -0.0007742000000000,  0.0027331500000000 ]  - [  -0.0000887500000000,  0.0000327900000000, -0.0010262900000000 ]  - [  -0.0044766900000000,  0.0052025200000000,  0.0181242000000000 ]  - [   0.0078953000000000, -0.0036352300000000,  0.0248539600000000 ]  - [   0.0030204600000000,  0.0004545400000000,  0.0034173900000000 ]  - [  -0.0018334000000000, -0.0031166000000000,  0.0028953400000000 ]  - [  -0.0048637200000000, -0.0057254300000000,  0.0185176500000000 ]  - [   0.0030514400000000, -0.0004381100000000,  0.0034210500000000 ]  - [   0.0021006900000000, -0.0025271200000000, -0.0044658400000000 ]  - [  -0.0007390100000000,  0.0011396500000000,  0.0188636100000000 ]  - [   0.0001089800000000, -0.0000099300000000, -0.0012484800000000 ]  - [   0.0020938800000000, -0.0014669200000000, -0.0038210400000000 ]  - [  -0.0015308300000000,  0.0041386600000000,  0.0037545200000000 ]  - [   0.0013551500000000,  0.0008547700000000,  0.0020606700000000 ]  - [   0.0003082000000000,  0.0031214600000000,  0.0008935700000000 ]  - [  -0.0015108800000000, -0.0041645100000000,  0.0037700200000000 ]  - [   0.0003331700000000,  0.0002727900000000,  0.0020524700000000 ]  - [   0.0013449900000000, -0.0008445700000000,  0.0020733500000000 ]  - [   0.0002319700000000,  0.0015521200000000, -0.0057673600000000 ]  - [   0.0041624400000000,  0.0018106000000000,  0.0017651500000000 ]  - [  -0.0020035400000000,  0.0007630500000000,  0.0027336000000000 ]  - [  -0.0012665800000000,  0.0021794100000000, -0.0054633700000000 ]  - [   0.0002658500000000, -0.0001199400000000,  0.0019177100000000 ]  - [  -0.0018290600000000,  0.0031075600000000,  0.0028863100000000 ]  - [  -0.0014358800000000, -0.0012254400000000, -0.0024516800000000 ]  - [   0.0087953100000000,  0.0040956100000000,  0.0255770800000000 ]  - [   0.0002064400000000, -0.0001665600000000, -0.0012146000000000 ]  - [  -0.0000954400000000, -0.0000239800000000, -0.0010035300000000 ]  - [   0.0008235300000000,  0.0013175300000000, -0.0026552500000000 ]  - [  -0.0013257600000000, -0.0021657500000000, -0.0028299100000000 ]  - [   0.0001835100000000,  0.0001395000000000, -0.0012210600000000 ]  - [   0.0008469800000000, -0.0013060100000000, -0.0026719200000000 ]  - [   0.0097042000000000, -0.0005325900000000, -0.1598000500000000 ]  - [   0.0114484800000000, -0.0052040300000000,  0.0109628300000000 ]  - [   0.0010503600000000,  0.0113874200000000,  0.0082589300000000 ]  - [   0.0113639200000000,  0.0052247000000000,  0.0109098900000000 ]  - [   0.0009758100000000, -0.0114300000000000,  0.0082244500000000 ]  - [   0.0012145800000000, -0.0000105000000000,  0.0043783600000000 ]  - [  -0.0013986900000000, -0.0000221800000000,  0.0102023800000000 ]  - [  -0.0210721200000000, -0.0033631500000000,  0.0115545000000000 ]  - [   0.0041363800000000, -0.0208447600000000,  0.0191432800000000 ]  - [  -0.0208863800000000,  0.0032618100000000,  0.0115601900000000 ]  - [   0.0042510000000000,  0.0211118000000000,  0.0192892000000000 ]  - [  -0.0000660300000000,  0.0000217300000000, -0.0053942100000000 ]  - [  -0.0001264500000000, -0.0003163900000000, -0.0195521300000000 ]  - [  -0.0046761500000000, -0.0038925600000000, -0.0100894200000000 ]  - [   0.0006559700000000, -0.0011179400000000,  0.0057473100000000 ]  - [  -0.0003176700000000,  0.0005847900000000,  0.0046247700000000 ]  - [  -0.0003439400000000,  0.0000052100000000,  0.0014244500000000 ]  - [   0.0017030000000000, -0.0011738900000000,  0.0000337700000000 ]  - [  -0.0005462500000000,  0.0017062200000000,  0.0000877700000000 ]  - [   0.0017040000000000,  0.0011699600000000, -0.0000127000000000 ]  - [  -0.0005708400000000, -0.0017039800000000,  0.0000827600000000 ]  - [  -0.0007212500000000, -0.0000205200000000, -0.0058536000000000 ]  - [  -0.0003805200000000, -0.0000143400000000, -0.0011521200000000 ]  - [  -0.0018937100000000, -0.0005677000000000,  0.0006275000000000 ]  - [  -0.0007631800000000, -0.0018916800000000,  0.0006888400000000 ]  - [  -0.0018893500000000,  0.0005782800000000,  0.0006470400000000 ]  - [  -0.0007417300000000,  0.0018928200000000,  0.0007059100000000 ]  - [  -0.0000105600000000,  0.0000188900000000,  0.0039977900000000 ]  - [  -0.0003165200000000, -0.0005917200000000,  0.0046330100000000 ]  - [   0.0006751600000000,  0.0011281700000000,  0.0057475100000000 ]  - [  -0.0047388100000000,  0.0039439900000000, -0.0101315700000000 ]  - [  -0.0001863000000000,  0.0002709500000000, -0.0195062700000000 ]- atom:   61  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0025251200000000, -0.0011728200000000, -0.0017718700000000 ]  - [  -0.0010013600000000,  0.0003177900000000, -0.0001338200000000 ]  - [  -0.0076003100000000,  0.0011193400000000,  0.0007702100000000 ]  - [  -0.0029106200000000, -0.0007359700000000,  0.0010844100000000 ]  - [  -0.0010813300000000, -0.0002363300000000,  0.0003634800000000 ]  - [  -0.0027159300000000,  0.0009705900000000, -0.0017880500000000 ]  - [  -0.0023170900000000, -0.0014882700000000, -0.0012707100000000 ]  - [   0.0022248300000000,  0.0007734700000000,  0.0006420300000000 ]  - [  -0.0014241000000000, -0.0000510000000000, -0.0000695600000000 ]  - [   0.0022934700000000,  0.0011463300000000,  0.0048976300000000 ]  - [  -0.0067140100000000, -0.0001973500000000, -0.0014102000000000 ]  - [  -0.0038179500000000, -0.0017022100000000,  0.0024252300000000 ]  - [   0.0031744000000000, -0.0031962700000000, -0.0024247400000000 ]  - [   0.0202295200000000, -0.0029269800000000,  0.0041264500000000 ]  - [   0.0003530700000000,  0.0013474800000000,  0.0011274700000000 ]  - [   0.0036575500000000, -0.0014013600000000,  0.0030036400000000 ]  - [   0.0028961400000000, -0.0023341700000000,  0.0016869300000000 ]  - [   0.0016057100000000,  0.0001408100000000,  0.0006516600000000 ]  - [  -0.0034985200000000,  0.0030217900000000,  0.0013066200000000 ]  - [   0.0141147100000000, -0.0012957500000000, -0.0006268200000000 ]  - [  -0.0075752300000000, -0.0016696900000000, -0.0013996300000000 ]  - [   0.0042936500000000, -0.0003640500000000, -0.0024290800000000 ]  - [   0.0023749100000000,  0.0048228300000000, -0.0014819700000000 ]  - [   0.0209397600000000,  0.0037898100000000, -0.0047917600000000 ]  - [   0.0031736400000000, -0.0031986100000000, -0.0024012100000000 ]  - [   0.0207863500000000, -0.0034267300000000,  0.0047995500000000 ]  - [   0.0003612000000000,  0.0013530100000000,  0.0011545800000000 ]  - [   0.0036550400000000, -0.0013844000000000,  0.0030287400000000 ]  - [   0.0217042400000000,  0.0045378900000000, -0.0054434600000000 ]  - [   0.0023876000000000,  0.0048418000000000, -0.0014844500000000 ]  - [   0.0043147900000000, -0.0003458100000000, -0.0024580200000000 ]  - [  -0.0075959800000000, -0.0017088100000000, -0.0014185700000000 ]  - [   0.0138969500000000, -0.0010441200000000, -0.0004091500000000 ]  - [  -0.0035249300000000,  0.0030319500000000,  0.0013055700000000 ]  - [   0.0016010000000000,  0.0001240600000000,  0.0006741300000000 ]  - [   0.0029053700000000, -0.0023418500000000,  0.0016597200000000 ]  - [  -0.0024963000000000, -0.0011819200000000, -0.0017852100000000 ]  - [  -0.0009790300000000,  0.0003228600000000, -0.0001110200000000 ]  - [  -0.0076236100000000,  0.0011040000000000,  0.0007356000000000 ]  - [  -0.0029095900000000, -0.0007556200000000,  0.0010555400000000 ]  - [  -0.0038479400000000, -0.0016974900000000,  0.0024453600000000 ]  - [  -0.0067165100000000, -0.0001601100000000, -0.0014431200000000 ]  - [   0.0023049900000000,  0.0011224900000000,  0.0048954300000000 ]  - [  -0.0014324400000000, -0.0000381400000000, -0.0000596800000000 ]  - [   0.0022117000000000,  0.0007980200000000,  0.0006424100000000 ]  - [  -0.0023070800000000, -0.0015066800000000, -0.0012594000000000 ]  - [  -0.0027353400000000,  0.0009427300000000, -0.0017914800000000 ]  - [  -0.0010602300000000, -0.0002141000000000,  0.0003619400000000 ]  - [   0.0205899300000000, -0.0203656200000000, -0.0001521400000000 ]  - [   0.0046251400000000, -0.0009610900000000,  0.0004803200000000 ]  - [   0.0007154700000000, -0.0005830900000000, -0.0014434000000000 ]  - [  -0.0101019000000000, -0.0039861600000000, -0.0047919200000000 ]  - [  -0.0000330400000000, -0.0011092900000000,  0.0017706700000000 ]  - [   0.0000617600000000,  0.0016524300000000, -0.0006764600000000 ]  - [   0.0009897300000000, -0.0020094200000000, -0.0003158400000000 ]  - [  -0.0195313000000000, -0.0007162200000000, -0.0023702400000000 ]  - [   0.0120869000000000, -0.0002905200000000, -0.0234700300000000 ]  - [   0.0057424800000000,  0.0004791200000000,  0.0002097100000000 ]  - [   0.0111925500000000,  0.0039111200000000,  0.0124996500000000 ]  - [   0.0080238100000000,  0.0143558600000000,  0.0046914900000000 ]  - [  -0.1490547800000000,  0.0239342200000000,  0.0239306200000000 ]  - [  -0.0056973100000000, -0.0013432400000000, -0.0004798000000000 ]  - [  -0.0067502300000000,  0.0004859900000000, -0.0008365300000000 ]  - [  -0.0019619700000000, -0.0014293900000000, -0.0007107000000000 ]  - [   0.0009985400000000, -0.0019897900000000, -0.0003233700000000 ]  - [  -0.0195236000000000, -0.0007934700000000, -0.0022817200000000 ]  - [   0.0121068100000000, -0.0003011300000000, -0.0232596700000000 ]  - [   0.0057482000000000,  0.0005084000000000,  0.0002102700000000 ]  - [   0.0111408900000000,  0.0039337600000000,  0.0123963400000000 ]  - [   0.0080342600000000,  0.0142660600000000,  0.0047220000000000 ]  - [   0.0204713900000000, -0.0201402900000000, -0.0001583800000000 ]  - [   0.0046325000000000, -0.0009547500000000,  0.0004457400000000 ]  - [   0.0007027600000000, -0.0005883400000000, -0.0014392600000000 ]  - [  -0.0101108000000000, -0.0040253100000000, -0.0047833000000000 ]  - [   0.0000020200000000, -0.0011227200000000,  0.0017609300000000 ]  - [   0.0000785300000000,  0.0016823500000000, -0.0006691600000000 ]  - [   0.0018537700000000, -0.0003524400000000, -0.0003531700000000 ]  - [   0.0047148400000000, -0.0007027700000000,  0.0001266500000000 ]  - [   0.0044863700000000, -0.0001307800000000,  0.0014262500000000 ]  - [   0.0127162400000000,  0.0008340800000000, -0.0013369100000000 ]