# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/19821945-611f-4952-a215-8a7053ba64e3/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 ZrCoBi / F-43m (216) / materials id 31451](https://mdr.nims.go.jp/datasets/38d240e6-d970-4e27-9a9f-f48a62bd0c78)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "F-43m"  number: 216  Hall_symbol: "F -4 2 3"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     0.000000000000000,     3.069353015000000,     3.069353015000000 ] # a  - [     3.069353015000000,     0.000000000000000,     3.069353015000000 ] # b  - [     3.069353015000000,     3.069353015000000,     0.000000000000000 ] # c  points:  - symbol: Co # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 58.933195  - symbol: Zr # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 91.224000  - symbol: Bi # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 208.980400  reciprocal_lattice: # without 2pi  - [    -0.162900779922182,     0.162900779922182,     0.162900779922182 ] # a*  - [     0.162900779922182,    -0.162900779922182,     0.162900779922182 ] # b*  - [     0.162900779922182,     0.162900779922182,    -0.162900779922182 ] # c*unit_cell:  lattice:  - [     6.138706030000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.138706030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.138706030000000 ] # c  points:  - symbol: Co # 1    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 58.933195    reduced_to: 1  - symbol: Co # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 58.933195    reduced_to: 1  - symbol: Co # 3    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 58.933195    reduced_to: 1  - symbol: Co # 4    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 58.933195    reduced_to: 1  - symbol: Zr # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 5  - symbol: Zr # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 5  - symbol: Zr # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 5  - symbol: Zr # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 5  - symbol: Bi # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 9supercell:  lattice:  - [    12.277412060000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.277412060000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.277412060000000 ] # c  points:  - symbol: Co # 1    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 58.933195    reduced_to: 1  - symbol: Co # 2    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 58.933195    reduced_to: 1  - symbol: Co # 3    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 58.933195    reduced_to: 1  - symbol: Co # 4    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 58.933195    reduced_to: 1  - symbol: Co # 5    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 58.933195    reduced_to: 1  - symbol: Co # 6    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 58.933195    reduced_to: 1  - symbol: Co # 7    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 58.933195    reduced_to: 1  - symbol: Co # 8    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 58.933195    reduced_to: 1  - symbol: Co # 9    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 58.933195    reduced_to: 1  - symbol: Co # 10    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 58.933195    reduced_to: 1  - symbol: Co # 11    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 58.933195    reduced_to: 1  - symbol: Co # 12    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 58.933195    reduced_to: 1  - symbol: Co # 13    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 58.933195    reduced_to: 1  - symbol: Co # 14    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 58.933195    reduced_to: 1  - symbol: Co # 15    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 58.933195    reduced_to: 1  - symbol: Co # 16    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 58.933195    reduced_to: 1  - symbol: Co # 17    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 58.933195    reduced_to: 1  - symbol: Co # 18    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 58.933195    reduced_to: 1  - symbol: Co # 19    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 58.933195    reduced_to: 1  - symbol: Co # 20    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 58.933195    reduced_to: 1  - symbol: Co # 21    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 58.933195    reduced_to: 1  - symbol: Co # 22    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 58.933195    reduced_to: 1  - symbol: Co # 23    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 58.933195    reduced_to: 1  - symbol: Co # 24    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 58.933195    reduced_to: 1  - symbol: Co # 25    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 58.933195    reduced_to: 1  - symbol: Co # 26    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 58.933195    reduced_to: 1  - symbol: Co # 27    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 58.933195    reduced_to: 1  - symbol: Co # 28    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 58.933195    reduced_to: 1  - symbol: Co # 29    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 58.933195    reduced_to: 1  - symbol: Co # 30    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 58.933195    reduced_to: 1  - symbol: Co # 31    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 58.933195    reduced_to: 1  - symbol: Co # 32    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 58.933195    reduced_to: 1  - symbol: Zr # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 33  - symbol: Zr # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 33  - symbol: Zr # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 33  - symbol: Zr # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 33  - symbol: Zr # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 33  - symbol: Zr # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 33  - symbol: Zr # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 33  - symbol: Zr # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 33  - symbol: Zr # 41    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 33  - symbol: Zr # 42    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 33  - symbol: Zr # 43    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 33  - symbol: Zr # 44    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 33  - symbol: Zr # 45    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 33  - symbol: Zr # 46    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 33  - symbol: Zr # 47    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 33  - symbol: Zr # 48    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 33  - symbol: Zr # 49    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 33  - symbol: Zr # 50    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 33  - symbol: Zr # 51    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 33  - symbol: Zr # 52    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 33  - symbol: Zr # 53    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 33  - symbol: Zr # 54    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 33  - symbol: Zr # 55    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 33  - symbol: Zr # 56    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 33  - symbol: Zr # 57    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 33  - symbol: Zr # 58    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 33  - symbol: Zr # 59    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 33  - symbol: Zr # 60    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 33  - symbol: Zr # 61    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 33  - symbol: Zr # 62    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 33  - symbol: Zr # 63    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 33  - symbol: Zr # 64    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 33  - symbol: Bi # 65    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 65  - symbol: Bi # 66    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 65  - symbol: Bi # 67    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 65  - symbol: Bi # 68    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 65  - symbol: Bi # 69    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 65  - symbol: Bi # 70    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 65  - symbol: Bi # 71    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 65  - symbol: Bi # 72    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 65  - symbol: Bi # 73    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 65  - symbol: Bi # 74    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 65  - symbol: Bi # 75    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 65  - symbol: Bi # 76    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 65  - symbol: Bi # 77    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 65  - symbol: Bi # 78    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 65  - symbol: Bi # 79    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 65  - symbol: Bi # 80    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 65  - symbol: Bi # 81    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 65  - symbol: Bi # 82    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 65  - symbol: Bi # 83    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 65  - symbol: Bi # 84    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 65  - symbol: Bi # 85    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 65  - symbol: Bi # 86    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 65  - symbol: Bi # 87    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 65  - symbol: Bi # 88    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 65  - symbol: Bi # 89    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 65  - symbol: Bi # 90    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 65  - symbol: Bi # 91    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 65  - symbol: Bi # 92    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 65  - symbol: Bi # 93    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 65  - symbol: Bi # 94    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 65  - symbol: Bi # 95    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 65  - symbol: Bi # 96    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 65born_effective_charge:- # 1 (Co)  - [ -4.926118640000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -4.926118640000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -4.926118640000000 ]- # 2 (Zr)  - [  2.849431190000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  2.849431190000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.849431190000000 ]- # 3 (Bi)  - [  2.076687450000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  2.076687450000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.076687450000000 ]dielectric_constant:  - [ 20.851795090000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 20.851795090000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, 20.851795090000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0948797000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0030072900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0013863800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0011050000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0013863800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0011050000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0007954900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0004377900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0049814100000000,  0.0012885400000000, -0.0012885400000000 ]  - [   0.0012203400000000, -0.0001155100000000,  0.0001155100000000 ]  - [  -0.0049680800000000,  0.0012884200000000,  0.0012884200000000 ]  - [   0.0012230800000000, -0.0001136300000000, -0.0001136300000000 ]  - [  -0.0049680800000000, -0.0012884200000000, -0.0012884200000000 ]  - [   0.0012230800000000,  0.0001136300000000,  0.0001136300000000 ]  - [  -0.0049814100000000, -0.0012885400000000,  0.0012885400000000 ]  - [   0.0012203400000000,  0.0001155100000000, -0.0001155100000000 ]  - [   0.0026643000000000, -0.0012990400000000,  0.0034944400000000 ]  - [   0.0026830200000000, -0.0012779300000000, -0.0035323400000000 ]  - [   0.0002184000000000,  0.0001146800000000,  0.0004120900000000 ]  - [   0.0002182800000000,  0.0001147900000000, -0.0004122600000000 ]  - [   0.0026643000000000,  0.0012990400000000, -0.0034944400000000 ]  - [   0.0026830200000000,  0.0012779300000000,  0.0035323400000000 ]  - [   0.0002184000000000, -0.0001146800000000, -0.0004120900000000 ]  - [   0.0002182800000000, -0.0001147900000000,  0.0004122600000000 ]  - [   0.0026643000000000, -0.0034944400000000,  0.0012990400000000 ]  - [   0.0026830200000000,  0.0035323400000000,  0.0012779300000000 ]  - [   0.0026643000000000,  0.0034944400000000, -0.0012990400000000 ]  - [   0.0026830200000000, -0.0035323400000000, -0.0012779300000000 ]  - [   0.0002184000000000, -0.0004120900000000, -0.0001146800000000 ]  - [   0.0002182800000000,  0.0004122600000000, -0.0001147900000000 ]  - [   0.0002184000000000,  0.0004120900000000,  0.0001146800000000 ]  - [   0.0002182800000000, -0.0004122600000000,  0.0001147900000000 ]  - [  -0.0005501800000000,  0.0001477000000000, -0.0002193200000000 ]  - [   0.0009124700000000,  0.0005415400000000,  0.0009208900000000 ]  - [  -0.0001477200000000,  0.0000651600000000, -0.0000651600000000 ]  - [  -0.0001405200000000, -0.0005246000000000,  0.0005246000000000 ]  - [  -0.0021234700000000,  0.0001335000000000, -0.0001335000000000 ]  - [   0.0113807200000000,  0.0000588800000000, -0.0000588800000000 ]  - [  -0.0005501800000000,  0.0002193200000000, -0.0001477000000000 ]  - [   0.0009124700000000, -0.0009208900000000, -0.0005415400000000 ]  - [  -0.0021234700000000, -0.0001335000000000,  0.0001335000000000 ]  - [   0.0113807200000000, -0.0000588800000000,  0.0000588800000000 ]  - [  -0.0005501800000000, -0.0002193200000000,  0.0001477000000000 ]  - [   0.0009124700000000,  0.0009208900000000,  0.0005415400000000 ]  - [  -0.0005501800000000, -0.0001477000000000,  0.0002193200000000 ]  - [   0.0009124700000000, -0.0005415400000000, -0.0009208900000000 ]  - [  -0.0001477200000000, -0.0000651600000000,  0.0000651600000000 ]  - [  -0.0001405200000000,  0.0005246000000000, -0.0005246000000000 ]  - [   0.0110791100000000, -0.0001672000000000, -0.0001672000000000 ]  - [  -0.0021219100000000, -0.0001336900000000, -0.0001336900000000 ]  - [   0.0009152200000000,  0.0009284300000000, -0.0005380500000000 ]  - [  -0.0005513000000000, -0.0002257900000000, -0.0001525300000000 ]  - [   0.0009152200000000, -0.0005380500000000,  0.0009284300000000 ]  - [  -0.0005513000000000, -0.0001525300000000, -0.0002257900000000 ]  - [  -0.0001298700000000,  0.0005266900000000,  0.0005266900000000 ]  - [  -0.0001432900000000, -0.0000680000000000, -0.0000680000000000 ]  - [   0.0009152200000000,  0.0005380500000000, -0.0009284300000000 ]  - [  -0.0005513000000000,  0.0001525300000000,  0.0002257900000000 ]  - [  -0.0001298700000000, -0.0005266900000000, -0.0005266900000000 ]  - [  -0.0001432900000000,  0.0000680000000000,  0.0000680000000000 ]  - [   0.0110791100000000,  0.0001672000000000,  0.0001672000000000 ]  - [  -0.0021219100000000,  0.0001336900000000,  0.0001336900000000 ]  - [   0.0009152200000000, -0.0009284300000000,  0.0005380500000000 ]  - [  -0.0005513000000000,  0.0002257900000000,  0.0001525300000000 ]  - [   0.0123377600000000, -0.0081746800000000,  0.0081746800000000 ]  - [  -0.0010084700000000,  0.0002195800000000, -0.0002195800000000 ]  - [   0.0005806700000000, -0.0002204800000000, -0.0000665100000000 ]  - [  -0.0005243700000000,  0.0002410300000000,  0.0002812500000000 ]  - [   0.0005806700000000,  0.0000665100000000,  0.0002204800000000 ]  - [  -0.0005243700000000, -0.0002812500000000, -0.0002410300000000 ]  - [   0.0001971700000000,  0.0000647200000000, -0.0000647200000000 ]  - [  -0.0001657000000000,  0.0000202300000000, -0.0000202300000000 ]  - [   0.0005806700000000, -0.0000665100000000, -0.0002204800000000 ]  - [  -0.0005243700000000,  0.0002812500000000,  0.0002410300000000 ]  - [   0.0001971700000000, -0.0000647200000000,  0.0000647200000000 ]  - [  -0.0001657000000000, -0.0000202300000000,  0.0000202300000000 ]  - [   0.0123377600000000,  0.0081746800000000, -0.0081746800000000 ]  - [  -0.0010084700000000, -0.0002195800000000,  0.0002195800000000 ]  - [   0.0005806700000000,  0.0002204800000000,  0.0000665100000000 ]  - [  -0.0005243700000000, -0.0002410300000000, -0.0002812500000000 ]  - [  -0.0005252000000000,  0.0002829700000000, -0.0002407100000000 ]  - [   0.0005785300000000, -0.0000700600000000,  0.0002105500000000 ]  - [  -0.0001681200000000, -0.0000199100000000, -0.0000199100000000 ]  - [   0.0001967400000000, -0.0000659100000000, -0.0000659100000000 ]  - [  -0.0010057300000000, -0.0002211600000000, -0.0002211600000000 ]  - [   0.0126261500000000,  0.0085035600000000,  0.0085035600000000 ]  - [  -0.0005252000000000, -0.0002407100000000,  0.0002829700000000 ]  - [   0.0005785300000000,  0.0002105500000000, -0.0000700600000000 ]  - [  -0.0010057300000000,  0.0002211600000000,  0.0002211600000000 ]  - [   0.0126261500000000, -0.0085035600000000, -0.0085035600000000 ]  - [  -0.0005252000000000,  0.0002407100000000, -0.0002829700000000 ]  - [   0.0005785300000000, -0.0002105500000000,  0.0000700600000000 ]  - [  -0.0005252000000000, -0.0002829700000000,  0.0002407100000000 ]  - [   0.0005785300000000,  0.0000700600000000, -0.0002105500000000 ]  - [  -0.0001681200000000,  0.0000199100000000,  0.0000199100000000 ]  - [   0.0001967400000000,  0.0000659100000000,  0.0000659100000000 ]- atom:   33  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0005499100000000, -0.0005250700000000, -0.0002249700000000 ]  - [   0.0009064900000000,  0.0005414800000000, -0.0001306300000000 ]  - [  -0.0001432400000000,  0.0000674300000000, -0.0000674300000000 ]  - [  -0.0001378900000000,  0.0001457200000000, -0.0001457200000000 ]  - [  -0.0021250700000000, -0.0009292700000000,  0.0009292700000000 ]  - [   0.0111040700000000,  0.0002048000000000, -0.0002048000000000 ]  - [  -0.0005499100000000,  0.0002249700000000,  0.0005250700000000 ]  - [   0.0009064900000000,  0.0001306300000000, -0.0005414800000000 ]  - [  -0.0005499100000000, -0.0002249700000000, -0.0005250700000000 ]  - [   0.0009064900000000, -0.0001306300000000,  0.0005414800000000 ]  - [  -0.0021250700000000,  0.0009292700000000, -0.0009292700000000 ]  - [   0.0111040700000000, -0.0002048000000000,  0.0002048000000000 ]  - [  -0.0001432400000000, -0.0000674300000000,  0.0000674300000000 ]  - [  -0.0001378900000000, -0.0001457200000000,  0.0001457200000000 ]  - [  -0.0005499100000000,  0.0005250700000000,  0.0002249700000000 ]  - [   0.0009064900000000, -0.0005414800000000,  0.0001306300000000 ]  - [   0.0113583000000000, -0.0000215600000000, -0.0000215600000000 ]  - [  -0.0021265400000000,  0.0009262200000000,  0.0009262200000000 ]  - [   0.0009188400000000, -0.0001362100000000, -0.0005411100000000 ]  - [  -0.0005514200000000, -0.0002251900000000,  0.0005253300000000 ]  - [   0.0009188400000000, -0.0005411100000000, -0.0001362100000000 ]  - [  -0.0005514200000000,  0.0005253300000000, -0.0002251900000000 ]  - [  -0.0001377200000000, -0.0001493000000000, -0.0001493000000000 ]  - [  -0.0001430000000000, -0.0000668200000000, -0.0000668200000000 ]  - [  -0.0001377200000000,  0.0001493000000000,  0.0001493000000000 ]  - [  -0.0001430000000000,  0.0000668200000000,  0.0000668200000000 ]  - [   0.0009188400000000,  0.0005411100000000,  0.0001362100000000 ]  - [  -0.0005514200000000, -0.0005253300000000,  0.0002251900000000 ]  - [   0.0009188400000000,  0.0001362100000000,  0.0005411100000000 ]  - [  -0.0005514200000000,  0.0002251900000000, -0.0005253300000000 ]  - [   0.0113583000000000,  0.0000215600000000,  0.0000215600000000 ]  - [  -0.0021265400000000, -0.0009262200000000, -0.0009262200000000 ]  - [  -0.1088171400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0006021500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0004969000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002007600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0004969000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002007600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0002502000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000277400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003012700000000,  0.0012539100000000,  0.0012539100000000 ]  - [   0.0003299700000000,  0.0000405200000000,  0.0000405200000000 ]  - [   0.0002882400000000,  0.0012669500000000, -0.0012669500000000 ]  - [   0.0003355000000000,  0.0000413400000000, -0.0000413400000000 ]  - [   0.0002882400000000, -0.0012669500000000,  0.0012669500000000 ]  - [   0.0003355000000000, -0.0000413400000000,  0.0000413400000000 ]  - [   0.0003012700000000, -0.0012539100000000, -0.0012539100000000 ]  - [   0.0003299700000000, -0.0000405200000000, -0.0000405200000000 ]  - [   0.0009971700000000, -0.0012667400000000,  0.0035332000000000 ]  - [   0.0009982900000000, -0.0012517700000000, -0.0035054400000000 ]  - [   0.0001485500000000, -0.0000438900000000,  0.0002760900000000 ]  - [   0.0001408100000000, -0.0000406900000000, -0.0002778200000000 ]  - [   0.0009971700000000,  0.0012667400000000, -0.0035332000000000 ]  - [   0.0009982900000000,  0.0012517700000000,  0.0035054400000000 ]  - [   0.0001485500000000,  0.0000438900000000, -0.0002760900000000 ]  - [   0.0001408100000000,  0.0000406900000000,  0.0002778200000000 ]  - [   0.0009971700000000,  0.0035332000000000, -0.0012667400000000 ]  - [   0.0009982900000000, -0.0035054400000000, -0.0012517700000000 ]  - [   0.0009971700000000, -0.0035332000000000,  0.0012667400000000 ]  - [   0.0009982900000000,  0.0035054400000000,  0.0012517700000000 ]  - [   0.0001485500000000,  0.0002760900000000, -0.0000438900000000 ]  - [   0.0001408100000000, -0.0002778200000000, -0.0000406900000000 ]  - [   0.0001485500000000, -0.0002760900000000,  0.0000438900000000 ]  - [   0.0001408100000000,  0.0002778200000000,  0.0000406900000000 ]  - [   0.0009378400000000,  0.0012923500000000,  0.0012923500000000 ]  - [  -0.0003150500000000, -0.0002122600000000, -0.0002122600000000 ]  - [  -0.0003129400000000, -0.0002148300000000,  0.0002148300000000 ]  - [   0.0009319100000000,  0.0012790000000000, -0.0012790000000000 ]  - [  -0.0003129400000000,  0.0002148300000000, -0.0002148300000000 ]  - [   0.0009319100000000, -0.0012790000000000,  0.0012790000000000 ]  - [   0.0009378400000000, -0.0012923500000000, -0.0012923500000000 ]  - [  -0.0003150500000000,  0.0002122600000000,  0.0002122600000000 ]  - [   0.0365219700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0353396900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000054300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000059600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000054300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000059600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000127100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000105000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0045977100000000, -0.0000474500000000, -0.0014284100000000 ]  - [   0.0005062500000000,  0.0000007100000000,  0.0003893200000000 ]  - [  -0.0045977100000000,  0.0000474500000000,  0.0014284100000000 ]  - [   0.0005062500000000, -0.0000007100000000, -0.0003893200000000 ]  - [  -0.0000045600000000, -0.0000004600000000,  0.0000810800000000 ]  - [   0.0001104500000000, -0.0000001800000000,  0.0000005000000000 ]  - [  -0.0000045600000000,  0.0000004600000000, -0.0000810800000000 ]  - [   0.0001104500000000,  0.0000001800000000, -0.0000005000000000 ]  - [  -0.0045977100000000, -0.0014284100000000, -0.0000474500000000 ]  - [   0.0005062500000000,  0.0003893200000000,  0.0000007100000000 ]  - [  -0.0000045600000000,  0.0000810800000000, -0.0000004600000000 ]  - [   0.0001104500000000,  0.0000005000000000, -0.0000001800000000 ]  - [  -0.0045977100000000,  0.0014284100000000,  0.0000474500000000 ]  - [   0.0005062500000000, -0.0003893200000000, -0.0000007100000000 ]  - [  -0.0000045600000000, -0.0000810800000000,  0.0000004600000000 ]  - [   0.0001104500000000, -0.0000005000000000,  0.0000001800000000 ]- atom:   65  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0125922800000000, -0.0085022700000000,  0.0085022700000000 ]  - [  -0.0010063500000000, -0.0002184600000000,  0.0002184600000000 ]  - [   0.0005823200000000,  0.0002197200000000, -0.0000693300000000 ]  - [  -0.0005248900000000,  0.0002408800000000, -0.0000639900000000 ]  - [   0.0005823200000000,  0.0000693300000000, -0.0002197200000000 ]  - [  -0.0005248900000000,  0.0000639900000000, -0.0002408800000000 ]  - [   0.0001952100000000, -0.0002829500000000,  0.0002829500000000 ]  - [  -0.0001659700000000,  0.0000204000000000, -0.0000204000000000 ]  - [   0.0125922800000000,  0.0085022700000000, -0.0085022700000000 ]  - [  -0.0010063500000000,  0.0002184600000000, -0.0002184600000000 ]  - [   0.0005823200000000, -0.0002197200000000,  0.0000693300000000 ]  - [  -0.0005248900000000, -0.0002408800000000,  0.0000639900000000 ]  - [   0.0005823200000000, -0.0000693300000000,  0.0002197200000000 ]  - [  -0.0005248900000000, -0.0000639900000000,  0.0002408800000000 ]  - [   0.0001952100000000,  0.0002829500000000, -0.0002829500000000 ]  - [  -0.0001659700000000, -0.0000204000000000,  0.0000204000000000 ]  - [   0.0123710100000000,  0.0081763600000000,  0.0081763600000000 ]  - [  -0.0010078600000000,  0.0002136800000000,  0.0002136800000000 ]  - [   0.0005779100000000, -0.0002218000000000, -0.0000694200000000 ]  - [  -0.0005239200000000, -0.0002428000000000, -0.0000655200000000 ]  - [   0.0005779100000000, -0.0000694200000000, -0.0002218000000000 ]  - [  -0.0005239200000000, -0.0000655200000000, -0.0002428000000000 ]  - [   0.0001929700000000,  0.0002841400000000,  0.0002841400000000 ]  - [  -0.0001651200000000, -0.0000208400000000, -0.0000208400000000 ]  - [   0.0123710100000000, -0.0081763600000000, -0.0081763600000000 ]  - [  -0.0010078600000000, -0.0002136800000000, -0.0002136800000000 ]  - [   0.0005779100000000,  0.0002218000000000,  0.0000694200000000 ]  - [  -0.0005239200000000,  0.0002428000000000,  0.0000655200000000 ]  - [   0.0005779100000000,  0.0000694200000000,  0.0002218000000000 ]  - [  -0.0005239200000000,  0.0000655200000000,  0.0002428000000000 ]  - [   0.0001929700000000, -0.0002841400000000, -0.0002841400000000 ]  - [  -0.0001651200000000,  0.0000208400000000,  0.0000208400000000 ]  - [   0.0009363800000000,  0.0012872200000000,  0.0012872200000000 ]  - [  -0.0003154600000000, -0.0002128600000000, -0.0002128600000000 ]  - [  -0.0003126200000000, -0.0002135000000000,  0.0002135000000000 ]  - [   0.0009308900000000,  0.0012847000000000, -0.0012847000000000 ]  - [  -0.0003126200000000,  0.0002135000000000, -0.0002135000000000 ]  - [   0.0009308900000000, -0.0012847000000000,  0.0012847000000000 ]  - [   0.0009363800000000, -0.0012872200000000, -0.0012872200000000 ]  - [  -0.0003154600000000,  0.0002128600000000,  0.0002128600000000 ]  - [   0.0353748500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0364847900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000049900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000064900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000049900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000064900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000092500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000101100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0046003400000000,  0.0000557100000000, -0.0014289400000000 ]  - [   0.0005075600000000,  0.0000007200000000,  0.0000806600000000 ]  - [  -0.0046003400000000, -0.0000557100000000,  0.0014289400000000 ]  - [   0.0005075600000000, -0.0000007200000000, -0.0000806600000000 ]  - [  -0.0000043900000000,  0.0000010600000000,  0.0003885800000000 ]  - [   0.0001115600000000,  0.0000004600000000,  0.0000011700000000 ]  - [  -0.0000043900000000, -0.0000010600000000, -0.0003885800000000 ]  - [   0.0001115600000000, -0.0000004600000000, -0.0000011700000000 ]  - [  -0.0046003400000000, -0.0014289400000000,  0.0000557100000000 ]  - [   0.0005075600000000,  0.0000806600000000,  0.0000007200000000 ]  - [  -0.0000043900000000,  0.0003885800000000,  0.0000010600000000 ]  - [   0.0001115600000000,  0.0000011700000000,  0.0000004600000000 ]  - [  -0.0046003400000000,  0.0014289400000000, -0.0000557100000000 ]  - [   0.0005075600000000, -0.0000806600000000, -0.0000007200000000 ]  - [  -0.0000043900000000, -0.0003885800000000, -0.0000010600000000 ]  - [   0.0001115600000000, -0.0000011700000000, -0.0000004600000000 ]  - [  -0.1181004200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0012797200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001413700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002207900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001413700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002207900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0002913800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000988400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0002977300000000,  0.0000519000000000,  0.0000519000000000 ]  - [   0.0001940900000000, -0.0001087500000000, -0.0001087500000000 ]  - [  -0.0002987200000000,  0.0000464000000000, -0.0000464000000000 ]  - [   0.0001936500000000, -0.0001082300000000,  0.0001082300000000 ]  - [  -0.0002987200000000, -0.0000464000000000,  0.0000464000000000 ]  - [   0.0001936500000000,  0.0001082300000000, -0.0001082300000000 ]  - [  -0.0002977300000000, -0.0000519000000000, -0.0000519000000000 ]  - [   0.0001940900000000,  0.0001087500000000,  0.0001087500000000 ]  - [   0.0015355300000000, -0.0000474500000000,  0.0013671500000000 ]  - [   0.0015486000000000, -0.0000505300000000, -0.0013797400000000 ]  - [   0.0000111400000000,  0.0001084700000000, -0.0000264000000000 ]  - [   0.0000101800000000,  0.0001078700000000,  0.0000261000000000 ]  - [   0.0015355300000000,  0.0000474500000000, -0.0013671500000000 ]  - [   0.0015486000000000,  0.0000505300000000,  0.0013797400000000 ]  - [   0.0000111400000000, -0.0001084700000000,  0.0000264000000000 ]  - [   0.0000101800000000, -0.0001078700000000, -0.0000261000000000 ]  - [   0.0015355300000000,  0.0013671500000000, -0.0000474500000000 ]  - [   0.0015486000000000, -0.0013797400000000, -0.0000505300000000 ]  - [   0.0015355300000000, -0.0013671500000000,  0.0000474500000000 ]  - [   0.0015486000000000,  0.0013797400000000,  0.0000505300000000 ]  - [   0.0000111400000000, -0.0000264000000000,  0.0001084700000000 ]  - [   0.0000101800000000,  0.0000261000000000,  0.0001078700000000 ]  - [   0.0000111400000000,  0.0000264000000000, -0.0001084700000000 ]  - [   0.0000101800000000, -0.0000261000000000, -0.0001078700000000 ]