# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1ccae074-75cb-41f5-949e-0b9300a209bc/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 CdIn2O4 / Fd-3m (227) / materials id 19803](https://mdr.nims.go.jp/datasets/2515caa0-47a1-4744-b13c-9be2824a47ba)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Fd-3m"  number: 227  Hall_symbol: "F 4d 2 3 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     4.603926360000000,     4.603926360000000 ] # a  - [     4.603926360000000,     0.000000000000000,     4.603926360000000 ] # b  - [     4.603926360000000,     4.603926360000000,     0.000000000000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.362069020000000,  0.362069020000000,  0.362069020000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.887930980000000,  0.887930980000000,  0.336207060000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.887930980000000,  0.336207060000000,  0.887930980000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.336207060000000,  0.887930980000000,  0.887930980000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.362069020000000,  0.913792940000000,  0.362069020000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.913792940000000,  0.362069020000000,  0.362069020000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.887930980000000,  0.887930980000000,  0.887930980000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.362069020000000,  0.362069020000000,  0.913792940000000 ]    mass: 15.999400  - symbol: Cd # 9    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 112.411000  - symbol: Cd # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000  - symbol: In # 11    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 114.818000  - symbol: In # 12    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 114.818000  - symbol: In # 13    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 114.818000  - symbol: In # 14    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 114.818000  reciprocal_lattice: # without 2pi  - [    -0.108602953414746,     0.108602953414746,     0.108602953414746 ] # a*  - [     0.108602953414746,    -0.108602953414746,     0.108602953414746 ] # b*  - [     0.108602953414746,     0.108602953414746,    -0.108602953414746 ] # c*unit_cell:  lattice:  - [     9.207852720000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.207852720000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.207852720000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.362069020000000,  0.862069020000000,  0.862069020000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.112069020000000,  0.112069020000000,  0.887930980000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.112069020000000,  0.887930980000000,  0.112069020000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.887930980000000,  0.112069020000000,  0.112069020000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.137930980000000,  0.862069020000000,  0.637930980000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.362069020000000,  0.637930980000000,  0.637930980000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.887930980000000,  0.887930980000000,  0.887930980000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.137930980000000,  0.637930980000000,  0.862069020000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.362069020000000,  0.362069020000000,  0.362069020000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.112069020000000,  0.612069020000000,  0.387930980000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.112069020000000,  0.387930980000000,  0.612069020000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.887930980000000,  0.612069020000000,  0.612069020000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.137930980000000,  0.362069020000000,  0.137930980000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.362069020000000,  0.137930980000000,  0.137930980000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.887930980000000,  0.387930980000000,  0.387930980000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.137930980000000,  0.137930980000000,  0.362069020000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 17    coordinates: [  0.862069020000000,  0.862069020000000,  0.362069020000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.612069020000000,  0.112069020000000,  0.387930980000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 19    coordinates: [  0.612069020000000,  0.887930980000000,  0.612069020000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.387930980000000,  0.112069020000000,  0.612069020000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 21    coordinates: [  0.637930980000000,  0.862069020000000,  0.137930980000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.862069020000000,  0.637930980000000,  0.137930980000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 23    coordinates: [  0.387930980000000,  0.887930980000000,  0.387930980000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.637930980000000,  0.637930980000000,  0.362069020000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 25    coordinates: [  0.862069020000000,  0.362069020000000,  0.862069020000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.612069020000000,  0.612069020000000,  0.887930980000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.612069020000000,  0.387930980000000,  0.112069020000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.387930980000000,  0.612069020000000,  0.112069020000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.637930980000000,  0.362069020000000,  0.637930980000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.862069020000000,  0.137930980000000,  0.637930980000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.387930980000000,  0.387930980000000,  0.887930980000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.637930980000000,  0.137930980000000,  0.862069020000000 ]    mass: 15.999400    reduced_to: 8  - symbol: Cd # 33    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 35    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 37    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 39    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: In # 41    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 42    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 42  - symbol: In # 43    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 44    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 44  - symbol: In # 45    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 46    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 42  - symbol: In # 47    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 48    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 44  - symbol: In # 49    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 50    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 42  - symbol: In # 51    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 52    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 44  - symbol: In # 53    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 54    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 42  - symbol: In # 55    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 56    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 44supercell:  lattice:  - [     9.207852720000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.207852720000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.207852720000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.362069020000000,  0.862069020000000,  0.862069020000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.112069020000000,  0.112069020000000,  0.887930980000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.112069020000000,  0.887930980000000,  0.112069020000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.887930980000000,  0.112069020000000,  0.112069020000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.137930980000000,  0.862069020000000,  0.637930980000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.362069020000000,  0.637930980000000,  0.637930980000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.887930980000000,  0.887930980000000,  0.887930980000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.137930980000000,  0.637930980000000,  0.862069020000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.362069020000000,  0.362069020000000,  0.362069020000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.112069020000000,  0.612069020000000,  0.387930980000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.112069020000000,  0.387930980000000,  0.612069020000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.887930980000000,  0.612069020000000,  0.612069020000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.137930980000000,  0.362069020000000,  0.137930980000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.362069020000000,  0.137930980000000,  0.137930980000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.887930980000000,  0.387930980000000,  0.387930980000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.137930980000000,  0.137930980000000,  0.362069020000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 17    coordinates: [  0.862069020000000,  0.862069020000000,  0.362069020000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.612069020000000,  0.112069020000000,  0.387930980000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 19    coordinates: [  0.612069020000000,  0.887930980000000,  0.612069020000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.387930980000000,  0.112069020000000,  0.612069020000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 21    coordinates: [  0.637930980000000,  0.862069020000000,  0.137930980000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.862069020000000,  0.637930980000000,  0.137930980000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 23    coordinates: [  0.387930980000000,  0.887930980000000,  0.387930980000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.637930980000000,  0.637930980000000,  0.362069020000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 25    coordinates: [  0.862069020000000,  0.362069020000000,  0.862069020000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.612069020000000,  0.612069020000000,  0.887930980000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.612069020000000,  0.387930980000000,  0.112069020000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.387930980000000,  0.612069020000000,  0.112069020000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.637930980000000,  0.362069020000000,  0.637930980000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.862069020000000,  0.137930980000000,  0.637930980000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.387930980000000,  0.387930980000000,  0.887930980000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.637930980000000,  0.137930980000000,  0.862069020000000 ]    mass: 15.999400    reduced_to: 8  - symbol: Cd # 33    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 35    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 37    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 39    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: In # 41    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 42    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 42  - symbol: In # 43    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 44    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 44  - symbol: In # 45    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 46    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 42  - symbol: In # 47    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 48    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 44  - symbol: In # 49    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 50    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 42  - symbol: In # 51    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 52    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 44  - symbol: In # 53    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 54    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 42  - symbol: In # 55    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 56    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 44displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1036183900000000, -0.0188131200000000, -0.0188131200000000 ]  - [   0.0043031400000000, -0.0072343600000000, -0.0009797300000000 ]  - [   0.0043031400000000, -0.0009797300000000, -0.0072343600000000 ]  - [   0.0020524700000000, -0.0003749400000000, -0.0003749400000000 ]  - [   0.0063771900000000,  0.0003771400000000,  0.0128317900000000 ]  - [  -0.0054302800000000, -0.0003405200000000, -0.0003405200000000 ]  - [   0.0036143200000000, -0.0000147800000000, -0.0000147800000000 ]  - [   0.0063771900000000,  0.0128317900000000,  0.0003771400000000 ]  - [  -0.0008468200000000,  0.0002078800000000,  0.0002078800000000 ]  - [  -0.0000198800000000,  0.0008025400000000,  0.0003765300000000 ]  - [  -0.0000198800000000,  0.0003765300000000,  0.0008025400000000 ]  - [   0.0020544400000000,  0.0002460900000000,  0.0002460900000000 ]  - [  -0.0007883100000000,  0.0001437200000000, -0.0008317300000000 ]  - [  -0.0020838200000000,  0.0013531300000000,  0.0013531300000000 ]  - [   0.0007045200000000,  0.0000927600000000,  0.0000927600000000 ]  - [  -0.0007883100000000, -0.0008317300000000,  0.0001437200000000 ]  - [   0.0030423900000000,  0.0002046300000000,  0.0003836600000000 ]  - [  -0.0000284800000000,  0.0008090700000000, -0.0002467500000000 ]  - [   0.0043167600000000,  0.0008365700000000, -0.0058342900000000 ]  - [  -0.0023251100000000,  0.0009673100000000, -0.0008256100000000 ]  - [   0.0047849500000000, -0.0013641200000000,  0.0052567200000000 ]  - [   0.0021126700000000, -0.0001447300000000, -0.0002643500000000 ]  - [  -0.0019212800000000, -0.0002110500000000, -0.0000101900000000 ]  - [   0.0003949000000000, -0.0008398900000000,  0.0002664800000000 ]  - [   0.0030423900000000,  0.0003836600000000,  0.0002046300000000 ]  - [   0.0043167600000000, -0.0058342900000000,  0.0008365700000000 ]  - [  -0.0000284800000000, -0.0002467500000000,  0.0008090700000000 ]  - [  -0.0023251100000000, -0.0008256100000000,  0.0009673100000000 ]  - [   0.0003949000000000,  0.0002664800000000, -0.0008398900000000 ]  - [   0.0021126700000000, -0.0002643500000000, -0.0001447300000000 ]  - [  -0.0019212800000000, -0.0000101900000000, -0.0002110500000000 ]  - [   0.0047849500000000,  0.0052567200000000, -0.0013641200000000 ]  - [  -0.0048388300000000,  0.0005971400000000,  0.0005971400000000 ]  - [   0.0168938400000000,  0.0138729100000000,  0.0138729100000000 ]  - [  -0.0011120800000000, -0.0000175300000000, -0.0000175300000000 ]  - [   0.0005243600000000, -0.0000222800000000, -0.0000222800000000 ]  - [   0.0023255500000000, -0.0012019700000000,  0.0009924000000000 ]  - [  -0.0026361200000000,  0.0021776500000000, -0.0016124400000000 ]  - [   0.0023255500000000,  0.0009924000000000, -0.0012019700000000 ]  - [  -0.0026361200000000, -0.0016124400000000,  0.0021776500000000 ]  - [   0.0106325500000000,  0.0004183600000000,  0.0011544600000000 ]  - [   0.0006852300000000, -0.0036170600000000, -0.0036170600000000 ]  - [   0.0416911500000000, -0.0017391800000000, -0.0017391800000000 ]  - [  -0.0012626800000000, -0.0000440700000000, -0.0003590700000000 ]  - [   0.0013064600000000, -0.0001270100000000,  0.0001025700000000 ]  - [   0.0009179800000000,  0.0023840100000000,  0.0023840100000000 ]  - [   0.0003238800000000, -0.0000240200000000, -0.0000240200000000 ]  - [  -0.0055562600000000,  0.0005686300000000, -0.0004252000000000 ]  - [  -0.0055562600000000, -0.0004252000000000,  0.0005686300000000 ]  - [  -0.0008635600000000,  0.0019544000000000, -0.0023841200000000 ]  - [   0.0000391500000000,  0.0001622800000000,  0.0003632300000000 ]  - [   0.0106325500000000,  0.0011544600000000,  0.0004183600000000 ]  - [  -0.0012626800000000, -0.0003590700000000, -0.0000440700000000 ]  - [  -0.0008635600000000, -0.0023841200000000,  0.0019544000000000 ]  - [   0.0000391500000000,  0.0003632300000000,  0.0001622800000000 ]  - [   0.0013064600000000,  0.0001025700000000, -0.0001270100000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.1068469000000000,  0.0177874200000000,  0.0177874200000000 ]  - [  -0.0043491000000000,  0.0073182300000000,  0.0010019200000000 ]  - [  -0.0043491000000000,  0.0010019200000000,  0.0073182300000000 ]  - [  -0.0020438300000000,  0.0003634900000000,  0.0003634900000000 ]  - [  -0.0064030500000000, -0.0003973600000000, -0.0130128200000000 ]  - [   0.0054313900000000,  0.0004343000000000,  0.0004343000000000 ]  - [  -0.0035545400000000,  0.0000250100000000,  0.0000250100000000 ]  - [  -0.0064030500000000, -0.0130128200000000, -0.0003973600000000 ]  - [   0.0008389100000000, -0.0002156600000000, -0.0002156600000000 ]  - [   0.0000156400000000, -0.0008216700000000, -0.0003605600000000 ]  - [   0.0000156400000000, -0.0003605600000000, -0.0008216700000000 ]  - [  -0.0020407200000000, -0.0002614000000000, -0.0002614000000000 ]  - [   0.0008115100000000, -0.0001570200000000,  0.0008519100000000 ]  - [   0.0020908600000000, -0.0013485800000000, -0.0013485800000000 ]  - [  -0.0006895900000000, -0.0000795000000000, -0.0000795000000000 ]  - [   0.0008115100000000,  0.0008519100000000, -0.0001570200000000 ]  - [  -0.0030593400000000, -0.0002196000000000, -0.0003974400000000 ]  - [   0.0000079900000000, -0.0008171600000000,  0.0002612000000000 ]  - [  -0.0043346300000000, -0.0008199500000000,  0.0057735500000000 ]  - [   0.0023325600000000, -0.0010132700000000,  0.0008327300000000 ]  - [  -0.0047542500000000,  0.0013369900000000, -0.0052090900000000 ]  - [  -0.0021284700000000,  0.0001555800000000,  0.0002783200000000 ]  - [   0.0019346800000000,  0.0002222800000000,  0.0000303200000000 ]  - [  -0.0003902900000000,  0.0008457400000000, -0.0002775400000000 ]  - [  -0.0030593400000000, -0.0003974400000000, -0.0002196000000000 ]  - [  -0.0043346300000000,  0.0057735500000000, -0.0008199500000000 ]  - [   0.0000079900000000,  0.0002612000000000, -0.0008171600000000 ]  - [   0.0023325600000000,  0.0008327300000000, -0.0010132700000000 ]  - [  -0.0003902900000000, -0.0002775400000000,  0.0008457400000000 ]  - [  -0.0021284700000000,  0.0002783200000000,  0.0001555800000000 ]  - [   0.0019346800000000,  0.0000303200000000,  0.0002222800000000 ]  - [  -0.0047542500000000, -0.0052090900000000,  0.0013369900000000 ]  - [   0.0048193200000000, -0.0005864200000000, -0.0005864200000000 ]  - [  -0.0165818500000000, -0.0132256700000000, -0.0132256700000000 ]  - [   0.0011166600000000,  0.0000153700000000,  0.0000153700000000 ]  - [  -0.0005016000000000,  0.0000087600000000,  0.0000087600000000 ]  - [  -0.0023410400000000,  0.0012161900000000, -0.0009943900000000 ]  - [   0.0026417200000000, -0.0021871600000000,  0.0016119700000000 ]  - [  -0.0023410400000000, -0.0009943900000000,  0.0012161900000000 ]  - [   0.0026417200000000,  0.0016119700000000, -0.0021871600000000 ]  - [  -0.0106768400000000, -0.0004051100000000, -0.0009585500000000 ]  - [  -0.0007190500000000,  0.0036271000000000,  0.0036271000000000 ]  - [  -0.0451049800000000,  0.0019575500000000,  0.0019575500000000 ]  - [   0.0012655100000000,  0.0000487400000000,  0.0003592600000000 ]  - [  -0.0013087900000000,  0.0001219500000000, -0.0001086100000000 ]  - [  -0.0009333500000000, -0.0023968800000000, -0.0023968800000000 ]  - [  -0.0003310100000000,  0.0000209500000000,  0.0000209500000000 ]  - [   0.0055702500000000, -0.0005696900000000,  0.0004318200000000 ]  - [   0.0055702500000000,  0.0004318200000000, -0.0005696900000000 ]  - [   0.0008737900000000, -0.0019447000000000,  0.0023761700000000 ]  - [  -0.0000296000000000, -0.0001617100000000, -0.0003673200000000 ]  - [  -0.0106768400000000, -0.0009585500000000, -0.0004051100000000 ]  - [   0.0012655100000000,  0.0003592600000000,  0.0000487400000000 ]  - [   0.0008737900000000,  0.0023761700000000, -0.0019447000000000 ]  - [  -0.0000296000000000, -0.0003673200000000, -0.0001617100000000 ]  - [  -0.0013087900000000, -0.0001086100000000,  0.0001219500000000 ]- atom:   33  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0048272500000000,  0.0009780500000000,  0.0009780500000000 ]  - [  -0.0026404000000000, -0.0016212200000000,  0.0000207500000000 ]  - [  -0.0026404000000000,  0.0000207500000000, -0.0016212200000000 ]  - [   0.0005233200000000, -0.0021889500000000, -0.0021889500000000 ]  - [  -0.0048321500000000, -0.0010086500000000,  0.0010086500000000 ]  - [  -0.0048272500000000, -0.0009780500000000, -0.0009780500000000 ]  - [   0.0168952900000000,  0.0138697500000000,  0.0138697500000000 ]  - [  -0.0048321500000000,  0.0010086500000000, -0.0010086500000000 ]  - [  -0.0011232900000000, -0.0000237800000000, -0.0000237800000000 ]  - [  -0.0026404000000000, -0.0000207500000000,  0.0016212200000000 ]  - [  -0.0026404000000000,  0.0016212200000000, -0.0000207500000000 ]  - [   0.0168952900000000, -0.0138697500000000, -0.0138697500000000 ]  - [  -0.0011058300000000,  0.0000101900000000, -0.0000101900000000 ]  - [  -0.0011232900000000,  0.0000237800000000,  0.0000237800000000 ]  - [   0.0005233200000000,  0.0021889500000000,  0.0021889500000000 ]  - [  -0.0011058300000000, -0.0000101900000000,  0.0000101900000000 ]  - [   0.0023280100000000, -0.0012167400000000,  0.0005826000000000 ]  - [   0.0005034100000000,  0.0021771600000000, -0.0021771600000000 ]  - [   0.0165783900000000, -0.0132270500000000,  0.0132270500000000 ]  - [  -0.0026360400000000,  0.0016025400000000,  0.0000092500000000 ]  - [   0.0023379600000000,  0.0012011500000000,  0.0006009800000000 ]  - [   0.0023280100000000,  0.0012167400000000, -0.0005826000000000 ]  - [  -0.0026360400000000, -0.0000092500000000, -0.0016025400000000 ]  - [   0.0023379600000000, -0.0012011500000000, -0.0006009800000000 ]  - [   0.0023280100000000,  0.0005826000000000, -0.0012167400000000 ]  - [   0.0165783900000000,  0.0132270500000000, -0.0132270500000000 ]  - [   0.0005034100000000, -0.0021771600000000,  0.0021771600000000 ]  - [  -0.0026360400000000,  0.0000092500000000,  0.0016025400000000 ]  - [   0.0023379600000000, -0.0006009800000000, -0.0012011500000000 ]  - [   0.0023280100000000, -0.0005826000000000,  0.0012167400000000 ]  - [  -0.0026360400000000, -0.0016025400000000, -0.0000092500000000 ]  - [   0.0023379600000000,  0.0006009800000000,  0.0012011500000000 ]  - [  -0.0823476100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001602900000000, -0.0015691200000000, -0.0015691200000000 ]  - [  -0.0026367200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001602900000000,  0.0015691200000000,  0.0015691200000000 ]  - [   0.0019979100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001460400000000,  0.0015824500000000, -0.0015824500000000 ]  - [   0.0019979100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001460400000000, -0.0015824500000000,  0.0015824500000000 ]  - [   0.0112788100000000, -0.0021199300000000,  0.0021199300000000 ]  - [   0.0113127700000000, -0.0021726500000000, -0.0021726500000000 ]  - [   0.0113127700000000,  0.0021726500000000,  0.0021726500000000 ]  - [  -0.0017536600000000,  0.0005408100000000, -0.0068557200000000 ]  - [   0.0016075800000000,  0.0006621200000000, -0.0006621200000000 ]  - [   0.0015995400000000,  0.0006601300000000,  0.0006601300000000 ]  - [   0.0015995400000000, -0.0006601300000000, -0.0006601300000000 ]  - [  -0.0017536600000000,  0.0068557200000000, -0.0005408100000000 ]  - [  -0.0017536600000000, -0.0005408100000000,  0.0068557200000000 ]  - [  -0.0017472100000000, -0.0005489300000000, -0.0068628700000000 ]  - [  -0.0017472100000000,  0.0005489300000000,  0.0068628700000000 ]  - [   0.0112788100000000,  0.0021199300000000, -0.0021199300000000 ]  - [  -0.0017536600000000, -0.0068557200000000,  0.0005408100000000 ]  - [  -0.0017472100000000, -0.0068628700000000, -0.0005489300000000 ]  - [  -0.0017472100000000,  0.0068628700000000,  0.0005489300000000 ]  - [   0.0016075800000000, -0.0006621200000000,  0.0006621200000000 ]- atom:   41  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0106543700000000,  0.0004081400000000, -0.0019645200000000 ]  - [  -0.0008812000000000,  0.0023755200000000,  0.0023773000000000 ]  - [   0.0000166800000000, -0.0000978300000000,  0.0005610200000000 ]  - [  -0.0012581800000000,  0.0000158500000000,  0.0003530600000000 ]  - [   0.0416708000000000, -0.0011518500000000,  0.0011518500000000 ]  - [   0.0106543700000000,  0.0019645200000000, -0.0004081400000000 ]  - [  -0.0055575200000000, -0.0001198800000000,  0.0003674500000000 ]  - [   0.0006968300000000, -0.0036051200000000,  0.0036051200000000 ]  - [   0.0012989700000000, -0.0004349900000000,  0.0001504800000000 ]  - [  -0.0008812000000000, -0.0023773000000000, -0.0023755200000000 ]  - [   0.0000166800000000, -0.0005610200000000,  0.0000978300000000 ]  - [  -0.0055575200000000, -0.0003674500000000,  0.0001198800000000 ]  - [   0.0003287700000000,  0.0000399900000000, -0.0000399900000000 ]  - [   0.0012989700000000, -0.0001504800000000,  0.0004349900000000 ]  - [  -0.0012581800000000, -0.0003530600000000, -0.0000158500000000 ]  - [   0.0009213600000000,  0.0019473000000000, -0.0019473000000000 ]  - [  -0.0055709000000000, -0.0001296000000000,  0.0003628000000000 ]  - [   0.0007064000000000, -0.0036396600000000,  0.0036396600000000 ]  - [   0.0451242600000000, -0.0009542700000000,  0.0009542700000000 ]  - [   0.0106537400000000,  0.0017275300000000, -0.0004155800000000 ]  - [   0.0000498800000000, -0.0001137400000000,  0.0005770200000000 ]  - [  -0.0012710100000000,  0.0000286300000000,  0.0003664800000000 ]  - [   0.0106537400000000,  0.0004155800000000, -0.0017275300000000 ]  - [  -0.0008562900000000,  0.0024040900000000,  0.0023818300000000 ]  - [  -0.0012710100000000, -0.0003664800000000, -0.0000286300000000 ]  - [   0.0009299800000000,  0.0019494600000000, -0.0019494600000000 ]  - [   0.0003252800000000,  0.0000540900000000, -0.0000540900000000 ]  - [   0.0013180900000000, -0.0001749000000000,  0.0004239000000000 ]  - [   0.0000498800000000, -0.0005770200000000,  0.0001137400000000 ]  - [  -0.0055709000000000, -0.0003628000000000,  0.0001296000000000 ]  - [   0.0013180900000000, -0.0004239000000000,  0.0001749000000000 ]  - [  -0.0008562900000000, -0.0023818300000000, -0.0024040900000000 ]  - [   0.0113443700000000, -0.0068799500000000,  0.0068799500000000 ]  - [  -0.0017695200000000, -0.0005538200000000,  0.0021443300000000 ]  - [   0.0016038600000000,  0.0006635200000000, -0.0006635200000000 ]  - [  -0.0017695200000000, -0.0021443300000000,  0.0005538200000000 ]  - [  -0.0017325400000000, -0.0005381700000000,  0.0021494500000000 ]  - [   0.0112457100000000, -0.0068389100000000,  0.0068389100000000 ]  - [  -0.0017325400000000, -0.0021494500000000,  0.0005381700000000 ]  - [   0.0016023700000000,  0.0006598900000000, -0.0006598900000000 ]  - [  -0.1577516900000000, -0.0288100700000000,  0.0288100700000000 ]  - [   0.0091047800000000,  0.0248634100000000,  0.0003787000000000 ]  - [   0.0091047800000000, -0.0003787000000000, -0.0248634100000000 ]  - [   0.0035710900000000, -0.0003731000000000,  0.0003645300000000 ]  - [  -0.0014682400000000,  0.0000240800000000, -0.0000240800000000 ]  - [  -0.0000542000000000,  0.0004062700000000, -0.0003696900000000 ]  - [  -0.0000542000000000,  0.0003696900000000, -0.0004062700000000 ]  - [   0.0035710900000000, -0.0003645300000000,  0.0003731000000000 ]  - [   0.0007391700000000,  0.0000213100000000, -0.0007630300000000 ]  - [  -0.0000639900000000,  0.0004079400000000, -0.0003727000000000 ]  - [   0.0091674700000000, -0.0003780800000000, -0.0251154000000000 ]  - [  -0.0061983600000000,  0.0004182900000000, -0.0004182900000000 ]  - [   0.0007391700000000,  0.0007630300000000, -0.0000213100000000 ]  - [   0.0091674700000000,  0.0251154000000000,  0.0003780800000000 ]  - [  -0.0000639900000000,  0.0003727000000000, -0.0004079400000000 ]  - [  -0.0061994200000000,  0.0003360500000000, -0.0003360500000000 ]