# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1600d136-708d-494f-8bd1-39e7a43bff4c/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 Na6CdCl8 / Fm-3m (225) / materials id 28022](https://mdr.nims.go.jp/datasets/88565e0b-60e7-4d29-8b2c-9b43e689e396) ## 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: "Fm-3m" number: 225 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:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 5.590997830000000, 5.590997830000000 ] # a - [ 5.590997830000000, 0.000000000000000, 5.590997830000000 ] # b - [ 5.590997830000000, 5.590997830000000, 0.000000000000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Cl # 7 coordinates: [ 0.764581280000000, 0.235418720000000, 0.764581280000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.235418720000000, 0.764581280000000, 0.235418720000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.235418720000000, 0.764581280000000, 0.764581280000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.764581280000000, 0.235418720000000, 0.235418720000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.764581280000000, 0.764581280000000, 0.235418720000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.235418720000000, 0.235418720000000, 0.764581280000000 ] mass: 35.453000 - symbol: Cd # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ -0.089429474881409, 0.089429474881409, 0.089429474881409 ] # a* - [ 0.089429474881409, -0.089429474881409, 0.089429474881409 ] # b* - [ 0.089429474881409, 0.089429474881409, -0.089429474881409 ] # c*unit_cell: lattice: - [ 11.181995660000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.181995660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.181995660000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 9 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 11 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 12 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 16 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 17 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 21 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 22 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 23 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Cl # 25 coordinates: [ 0.500000000000000, 0.264581280000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 27 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.000000000000000, 0.235418720000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 29 coordinates: [ 0.764581280000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.735418720000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.264581280000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.500000000000000, 0.000000000000000, 0.735418720000000 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 33 coordinates: [ 0.500000000000000, 0.764581280000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 34 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 35 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 36 coordinates: [ 0.000000000000000, 0.735418720000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 37 coordinates: [ 0.764581280000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 38 coordinates: [ 0.735418720000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.764581280000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.235418720000000 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 41 coordinates: [ 0.000000000000000, 0.264581280000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 42 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 43 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 44 coordinates: [ 0.500000000000000, 0.235418720000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 45 coordinates: [ 0.264581280000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 46 coordinates: [ 0.235418720000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 47 coordinates: [ 0.500000000000000, 0.500000000000000, 0.764581280000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 48 coordinates: [ 0.000000000000000, 0.000000000000000, 0.235418720000000 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 49 coordinates: [ 0.000000000000000, 0.764581280000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 50 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 51 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 52 coordinates: [ 0.500000000000000, 0.735418720000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 53 coordinates: [ 0.264581280000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 54 coordinates: [ 0.235418720000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 55 coordinates: [ 0.500000000000000, 0.000000000000000, 0.264581280000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 56 coordinates: [ 0.000000000000000, 0.500000000000000, 0.735418720000000 ] mass: 35.453000 reduced_to: 32 - symbol: Cd # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 58 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 59 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 57supercell: lattice: - [ 11.181995660000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.181995660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.181995660000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 9 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 11 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 12 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 16 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 17 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 21 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 22 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 23 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Cl # 25 coordinates: [ 0.500000000000000, 0.264581280000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 27 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.000000000000000, 0.235418720000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 29 coordinates: [ 0.764581280000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.735418720000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.264581280000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.500000000000000, 0.000000000000000, 0.735418720000000 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 33 coordinates: [ 0.500000000000000, 0.764581280000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 34 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 35 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 36 coordinates: [ 0.000000000000000, 0.735418720000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 37 coordinates: [ 0.764581280000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 38 coordinates: [ 0.735418720000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.764581280000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.235418720000000 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 41 coordinates: [ 0.000000000000000, 0.264581280000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 42 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 43 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 44 coordinates: [ 0.500000000000000, 0.235418720000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 45 coordinates: [ 0.264581280000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 46 coordinates: [ 0.235418720000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 47 coordinates: [ 0.500000000000000, 0.500000000000000, 0.764581280000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 48 coordinates: [ 0.000000000000000, 0.000000000000000, 0.235418720000000 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 49 coordinates: [ 0.000000000000000, 0.764581280000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 50 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 51 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 52 coordinates: [ 0.500000000000000, 0.735418720000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 53 coordinates: [ 0.264581280000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 54 coordinates: [ 0.235418720000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 55 coordinates: [ 0.500000000000000, 0.000000000000000, 0.264581280000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 56 coordinates: [ 0.000000000000000, 0.500000000000000, 0.735418720000000 ] mass: 35.453000 reduced_to: 32 - symbol: Cd # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 58 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 59 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 57displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0198513500000000, 0.0029827500000000, 0.0000000000000000 ] - [ 0.0003881200000000, 0.0000044200000000, 0.0001255400000000 ] - [ 0.0005208300000000, 0.0000917900000000, 0.0018506900000000 ] - [ 0.0005208300000000, 0.0000917900000000, -0.0018506900000000 ] - [ -0.0005804900000000, 0.0000344700000000, 0.0000938600000000 ] - [ 0.0027086300000000, 0.0003295300000000, 0.0000000000000000 ] - [ -0.0001515300000000, -0.0000023200000000, 0.0000000000000000 ] - [ 0.0003879500000000, 0.0000053000000000, 0.0001245000000000 ] - [ -0.0000091200000000, -0.0001249200000000, -0.0000093500000000 ] - [ -0.0000091200000000, -0.0001249200000000, 0.0000093500000000 ] - [ -0.0005804500000000, 0.0000391800000000, 0.0000897700000000 ] - [ 0.0001412800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001022200000000, -0.0000023400000000, 0.0000000000000000 ] - [ -0.0005804500000000, 0.0000391800000000, -0.0000897700000000 ] - [ 0.0005214000000000, 0.0000917100000000, 0.0018641600000000 ] - [ 0.0005214000000000, 0.0000917100000000, -0.0018641600000000 ] - [ 0.0003879500000000, 0.0000053000000000, -0.0001245000000000 ] - [ -0.0000178800000000, -0.0000000900000000, 0.0000000000000000 ] - [ 0.0001629300000000, -0.0002695400000000, 0.0000000000000000 ] - [ -0.0005804900000000, 0.0000344700000000, -0.0000938600000000 ] - [ -0.0000104300000000, -0.0001252000000000, -0.0000090600000000 ] - [ -0.0000104300000000, -0.0001252000000000, 0.0000090600000000 ] - [ 0.0003881200000000, 0.0000044200000000, -0.0001255400000000 ] - [ -0.0001094600000000, -0.0003296300000000, 0.0000000000000000 ] - [ 0.0063278800000000, 0.0013684900000000, 0.0000000000000000 ] - [ 0.0016112900000000, -0.0000538700000000, 0.0000138200000000 ] - [ 0.0016112900000000, -0.0000538700000000, -0.0000138200000000 ] - [ 0.0067795500000000, 0.0013370500000000, 0.0000000000000000 ] - [ 0.0013600000000000, 0.0000788100000000, 0.0000000000000000 ] - [ 0.0013441100000000, 0.0000537200000000, 0.0000000000000000 ] - [ -0.0000650800000000, -0.0002397100000000, -0.0003393100000000 ] - [ -0.0000670500000000, -0.0002384800000000, -0.0003545500000000 ] - [ -0.0000048600000000, -0.0000014800000000, 0.0000000000000000 ] - [ 0.0002155400000000, 0.0001267900000000, 0.0000009300000000 ] - [ 0.0002155400000000, 0.0001267900000000, -0.0000009300000000 ] - [ -0.0000037400000000, -0.0000141000000000, 0.0000000000000000 ] - [ 0.0002404800000000, 0.0000097500000000, 0.0000000000000000 ] - [ 0.0002263800000000, 0.0000075700000000, 0.0000000000000000 ] - [ -0.0000562100000000, 0.0005672800000000, 0.0005695100000000 ] - [ -0.0000589900000000, 0.0005641100000000, 0.0005495900000000 ] - [ 0.0000489400000000, -0.0000029500000000, 0.0000000000000000 ] - [ -0.0008848400000000, -0.0001151000000000, -0.0000012800000000 ] - [ -0.0008848400000000, -0.0001151000000000, 0.0000012800000000 ] - [ 0.0000458800000000, -0.0000160000000000, 0.0000000000000000 ] - [ -0.0002569100000000, 0.0000052700000000, 0.0000000000000000 ] - [ -0.0002691800000000, 0.0000051700000000, 0.0000000000000000 ] - [ -0.0000589900000000, 0.0005641100000000, -0.0005495900000000 ] - [ -0.0000562100000000, 0.0005672800000000, -0.0005695100000000 ] - [ 0.0000564900000000, 0.0001306000000000, 0.0000000000000000 ] - [ -0.0002399500000000, 0.0001140500000000, 0.0000000600000000 ] - [ -0.0002399500000000, 0.0001140500000000, -0.0000000600000000 ] - [ 0.0000532500000000, 0.0001184600000000, 0.0000000000000000 ] - [ -0.0010792100000000, 0.0003704200000000, 0.0000000000000000 ] - [ -0.0010929700000000, 0.0003728600000000, 0.0000000000000000 ] - [ -0.0000670500000000, -0.0002384800000000, 0.0003545500000000 ] - [ -0.0000650800000000, -0.0002397100000000, 0.0003393100000000 ] - [ 0.0005443800000000, -0.0039734100000000, 0.0000000000000000 ] - [ -0.0000216800000000, -0.0000472300000000, 0.0000000000000000 ] - [ -0.0000188300000000, -0.0000461900000000, 0.0000000000000000 ] - [ 0.0005501700000000, -0.0039487600000000, 0.0000000000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0213515400000000 ] - [ -0.0000052000000000, 0.0000190800000000, -0.0000107200000000 ] - [ 0.0019803200000000, -0.0000365600000000, 0.0005203700000000 ] - [ -0.0019943500000000, 0.0000371900000000, 0.0005214200000000 ] - [ 0.0000365600000000, -0.0019803200000000, 0.0005203700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000214800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000960700000000 ] - [ -0.0000046400000000, 0.0000187100000000, -0.0000092600000000 ] - [ 0.0000190800000000, -0.0000052000000000, -0.0000107200000000 ] - [ -0.0000187100000000, 0.0000046400000000, -0.0000092600000000 ] - [ 0.0000371900000000, -0.0019943500000000, 0.0005214200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001272500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000960700000000 ] - [ -0.0000365600000000, 0.0019803200000000, 0.0005203700000000 ] - [ 0.0019943500000000, -0.0000371900000000, 0.0005214200000000 ] - [ -0.0019803200000000, 0.0000365600000000, 0.0005203700000000 ] - [ 0.0000052000000000, -0.0000190800000000, -0.0000107200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030080700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001389100000000 ] - [ -0.0000371900000000, 0.0019943500000000, 0.0005214200000000 ] - [ 0.0000187100000000, -0.0000046400000000, -0.0000092600000000 ] - [ -0.0000190800000000, 0.0000052000000000, -0.0000107200000000 ] - [ 0.0000046400000000, -0.0000187100000000, -0.0000092600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000214800000000 ] - [ 0.0000144200000000, 0.0000053400000000, 0.0014548900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0060426600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0065020300000000 ] - [ -0.0000144200000000, -0.0000053400000000, 0.0014548900000000 ] - [ 0.0000053400000000, 0.0000144200000000, 0.0014548900000000 ] - [ -0.0000053400000000, -0.0000144200000000, 0.0014548900000000 ] - [ -0.0003919500000000, -0.0003919500000000, -0.0003495500000000 ] - [ -0.0003893800000000, -0.0003893800000000, -0.0003653900000000 ] - [ 0.0000001000000000, 0.0000054000000000, -0.0002144300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000462500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000431200000000 ] - [ -0.0000001000000000, -0.0000054000000000, -0.0002144300000000 ] - [ 0.0000046700000000, -0.0000011500000000, -0.0008868400000000 ] - [ -0.0000046700000000, 0.0000011500000000, -0.0008868400000000 ] - [ 0.0003951000000000, -0.0003951000000000, 0.0002553200000000 ] - [ 0.0003971300000000, -0.0003971300000000, 0.0002453900000000 ] - [ -0.0000011500000000, 0.0000046700000000, -0.0008868400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000462500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000431200000000 ] - [ 0.0000011500000000, -0.0000046700000000, -0.0008868400000000 ] - [ 0.0000054000000000, 0.0000001000000000, -0.0002144300000000 ] - [ -0.0000054000000000, -0.0000001000000000, -0.0002144300000000 ] - [ -0.0003951000000000, 0.0003951000000000, 0.0002553200000000 ] - [ -0.0003971300000000, 0.0003971300000000, 0.0002453900000000 ] - [ 0.0000011000000000, 0.0000046200000000, 0.0001785400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000064300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000050900000000 ] - [ -0.0000011000000000, -0.0000046200000000, 0.0001785400000000 ] - [ 0.0000046200000000, 0.0000011000000000, 0.0001785400000000 ] - [ -0.0000046200000000, -0.0000011000000000, 0.0001785400000000 ] - [ 0.0003919500000000, 0.0003919500000000, -0.0003495500000000 ] - [ 0.0003893800000000, 0.0003893800000000, -0.0003653900000000 ] - [ -0.0000043500000000, 0.0000043500000000, -0.0009733600000000 ] - [ 0.0000010100000000, 0.0000010100000000, 0.0008266800000000 ] - [ -0.0000010100000000, -0.0000010100000000, 0.0008266800000000 ] - [ 0.0000043500000000, -0.0000043500000000, -0.0009733600000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0067852600000000, 0.0000524600000000, 0.0000000000000000 ] - [ -0.0000617900000000, -0.0003898800000000, 0.0002383400000000 ] - [ 0.0014602300000000, -0.0000016000000000, 0.0000139300000000 ] - [ 0.0014602300000000, -0.0000016000000000, -0.0000139300000000 ] - [ -0.0000506100000000, -0.0003968300000000, 0.0005657300000000 ] - [ 0.0063346900000000, -0.0000793000000000, 0.0000000000000000 ] - [ 0.0000012700000000, 0.0000056100000000, 0.0000000000000000 ] - [ -0.0000549400000000, 0.0003951500000000, -0.0005655600000000 ] - [ 0.0001840900000000, 0.0000021300000000, -0.0000001000000000 ] - [ 0.0001840900000000, 0.0000021300000000, 0.0000001000000000 ] - [ -0.0000608400000000, 0.0003913100000000, -0.0002394600000000 ] - [ 0.0000002500000000, -0.0000050100000000, 0.0000000000000000 ] - [ 0.0000513400000000, 0.0000082900000000, 0.0000000000000000 ] - [ -0.0000608400000000, 0.0003913100000000, 0.0002394600000000 ] - [ -0.0008821400000000, -0.0000003800000000, -0.0000002500000000 ] - [ -0.0008821400000000, -0.0000003800000000, 0.0000002500000000 ] - [ -0.0000549400000000, 0.0003951500000000, 0.0005655600000000 ] - [ 0.0000530100000000, -0.0000091100000000, 0.0000000000000000 ] - [ 0.0000587400000000, 0.0003722500000000, 0.0000000000000000 ] - [ -0.0000506100000000, -0.0003968300000000, -0.0005657300000000 ] - [ -0.0002096200000000, 0.0000002200000000, 0.0000002800000000 ] - [ -0.0002096200000000, 0.0000002200000000, -0.0000002800000000 ] - [ -0.0000617900000000, -0.0003898800000000, -0.0002383400000000 ] - [ 0.0000606000000000, -0.0003711000000000, 0.0000000000000000 ] - [ -0.0268073000000000, 0.0000518800000000, 0.0000000000000000 ] - [ 0.0012394600000000, -0.0001344300000000, -0.0018491200000000 ] - [ 0.0012394600000000, -0.0001344300000000, 0.0018491200000000 ] - [ 0.0010863200000000, -0.0000059100000000, 0.0000000000000000 ] - [ 0.0008759800000000, -0.0008945300000000, 0.0000000000000000 ] - [ 0.0024044100000000, 0.0036118900000000, 0.0000000000000000 ] - [ 0.0004311100000000, 0.0000004100000000, 0.0000084800000000 ] - [ -0.0004382600000000, 0.0000004300000000, -0.0000083000000000 ] - [ -0.0001529700000000, 0.0000044100000000, 0.0000000000000000 ] - [ -0.0000182600000000, 0.0000759000000000, 0.0001854000000000 ] - [ -0.0000182600000000, 0.0000759000000000, -0.0001854000000000 ] - [ 0.0001524300000000, -0.0000058400000000, 0.0000000000000000 ] - [ 0.0001443700000000, 0.0001627400000000, 0.0000000000000000 ] - [ -0.0001695600000000, -0.0001628100000000, 0.0000000000000000 ] - [ 0.0004310500000000, -0.0000005500000000, 0.0000077700000000 ] - [ -0.0011910600000000, -0.0000086600000000, -0.0000214200000000 ] - [ 0.0005656800000000, 0.0000063500000000, 0.0000000000000000 ] - [ 0.0012315500000000, 0.0001347500000000, -0.0018315500000000 ] - [ 0.0012315500000000, 0.0001347500000000, 0.0018315500000000 ] - [ -0.0004436100000000, -0.0000049300000000, 0.0000000000000000 ] - [ -0.0001566800000000, 0.0001615700000000, 0.0000000000000000 ] - [ 0.0001350300000000, -0.0001616400000000, 0.0000000000000000 ] - [ -0.0011910600000000, -0.0000086600000000, 0.0000214200000000 ] - [ 0.0004310500000000, -0.0000005500000000, -0.0000077700000000 ] - [ 0.0005428500000000, 0.0000049900000000, 0.0000000000000000 ] - [ -0.0000164900000000, -0.0000772900000000, 0.0001846200000000 ] - [ -0.0000164900000000, -0.0000772900000000, -0.0001846200000000 ] - [ -0.0005542200000000, -0.0000056000000000, 0.0000000000000000 ] - [ 0.0024101300000000, -0.0035738600000000, 0.0000000000000000 ] - [ 0.0008608400000000, 0.0008874800000000, 0.0000000000000000 ] - [ -0.0004382600000000, 0.0000004300000000, 0.0000083000000000 ] - [ 0.0004311100000000, 0.0000004100000000, -0.0000084800000000 ] - [ -0.0013506400000000, 0.0000008500000000, 0.0000000000000000 ] - [ -0.0004091800000000, -0.0000009600000000, 0.0000000000000000 ] - [ 0.0004046900000000, 0.0000004300000000, 0.0000000000000000 ] - [ 0.0031293300000000, -0.0000319200000000, 0.0000000000000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0013448700000000, 0.0013572300000000, 0.0000000000000000 ] - [ -0.0003461800000000, -0.0003528100000000, 0.0003461800000000 ] - [ 0.0000000000000000, 0.0013572300000000, -0.0013448700000000 ] - [ 0.0000000000000000, 0.0013572300000000, 0.0013448700000000 ] - [ -0.0005593000000000, 0.0002574000000000, 0.0005593000000000 ] - [ -0.0013448700000000, 0.0013572300000000, 0.0000000000000000 ] - [ -0.0000082300000000, -0.0002579200000000, 0.0000000000000000 ] - [ 0.0005593000000000, 0.0002574000000000, 0.0005593000000000 ] - [ 0.0000000000000000, -0.0010812900000000, -0.0001230400000000 ] - [ 0.0000000000000000, -0.0010812900000000, 0.0001230400000000 ] - [ 0.0003461800000000, -0.0003528100000000, 0.0003461800000000 ] - [ 0.0000082300000000, -0.0002579200000000, 0.0000000000000000 ] - [ -0.0000092400000000, 0.0002392900000000, 0.0000000000000000 ] - [ 0.0003461800000000, -0.0003528100000000, -0.0003461800000000 ] - [ 0.0000000000000000, 0.0002392900000000, 0.0000092400000000 ] - [ 0.0000000000000000, 0.0002392900000000, -0.0000092400000000 ] - [ 0.0005593000000000, 0.0002574000000000, -0.0005593000000000 ] - [ 0.0000092400000000, 0.0002392900000000, 0.0000000000000000 ] - [ 0.0001230400000000, -0.0010812900000000, 0.0000000000000000 ] - [ -0.0005593000000000, 0.0002574000000000, -0.0005593000000000 ] - [ 0.0000000000000000, -0.0002579200000000, 0.0000082300000000 ] - [ 0.0000000000000000, -0.0002579200000000, -0.0000082300000000 ] - [ -0.0003461800000000, -0.0003528100000000, -0.0003461800000000 ] - [ -0.0001230400000000, -0.0010812900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0374324500000000, 0.0000000000000000 ] - [ -0.0004930200000000, -0.0007784400000000, 0.0004930200000000 ] - [ -0.0004930200000000, -0.0007784400000000, -0.0004930200000000 ] - [ 0.0000000000000000, -0.0005211200000000, 0.0000000000000000 ] - [ -0.0012021000000000, 0.0008677700000000, 0.0000000000000000 ] - [ 0.0052809200000000, 0.0024191300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001630900000000, 0.0002288900000000 ] - [ 0.0000000000000000, 0.0008677700000000, 0.0012021000000000 ] - [ 0.0000000000000000, 0.0008958500000000, 0.0000000000000000 ] - [ 0.0001130900000000, 0.0005753400000000, 0.0001130900000000 ] - [ 0.0001130900000000, 0.0005753400000000, -0.0001130900000000 ] - [ 0.0000000000000000, 0.0002051600000000, 0.0000000000000000 ] - [ 0.0002288900000000, -0.0001630900000000, 0.0000000000000000 ] - [ -0.0002271300000000, 0.0001408100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001408100000000, 0.0002271300000000 ] - [ 0.0000000000000000, 0.0024191300000000, 0.0052809200000000 ] - [ 0.0000000000000000, -0.0003512200000000, 0.0000000000000000 ] - [ 0.0004930200000000, -0.0007784400000000, -0.0004930200000000 ] - [ 0.0004930200000000, -0.0007784400000000, 0.0004930200000000 ] - [ 0.0000000000000000, -0.0005211200000000, 0.0000000000000000 ] - [ 0.0002271300000000, 0.0001408100000000, 0.0000000000000000 ] - [ -0.0002288900000000, -0.0001630900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0024191300000000, -0.0052809200000000 ] - [ 0.0000000000000000, 0.0001408100000000, -0.0002271300000000 ] - [ 0.0000000000000000, 0.0008958500000000, 0.0000000000000000 ] - [ -0.0001130900000000, 0.0005753400000000, -0.0001130900000000 ] - [ -0.0001130900000000, 0.0005753400000000, 0.0001130900000000 ] - [ 0.0000000000000000, 0.0003803800000000, 0.0000000000000000 ] - [ -0.0052809200000000, 0.0024191300000000, 0.0000000000000000 ] - [ 0.0012021000000000, 0.0008677700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0008677700000000, -0.0012021000000000 ] - [ 0.0000000000000000, -0.0001630900000000, -0.0002288900000000 ] - [ 0.0000000000000000, -0.0002014800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002094700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002014800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0237484600000000, 0.0000000000000000 ]- atom: 25 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0013611100000000, -0.0013591500000000, 0.0000000000000000 ] - [ 0.0003475300000000, 0.0003510400000000, -0.0003475300000000 ] - [ 0.0000000000000000, -0.0013591500000000, 0.0013611100000000 ] - [ 0.0000000000000000, -0.0013591500000000, -0.0013611100000000 ] - [ 0.0005596100000000, -0.0002548200000000, -0.0005596100000000 ] - [ 0.0013611100000000, -0.0013591500000000, 0.0000000000000000 ] - [ 0.0000074500000000, 0.0002575800000000, 0.0000000000000000 ] - [ -0.0005596100000000, -0.0002548200000000, -0.0005596100000000 ] - [ 0.0000000000000000, 0.0010808000000000, 0.0001261000000000 ] - [ 0.0000000000000000, 0.0010808000000000, -0.0001261000000000 ] - [ -0.0003475300000000, 0.0003510400000000, -0.0003475300000000 ] - [ -0.0000074500000000, 0.0002575800000000, 0.0000000000000000 ] - [ 0.0000097300000000, -0.0002394500000000, 0.0000000000000000 ] - [ -0.0003475300000000, 0.0003510400000000, 0.0003475300000000 ] - [ 0.0000000000000000, -0.0002394500000000, -0.0000097300000000 ] - [ 0.0000000000000000, -0.0002394500000000, 0.0000097300000000 ] - [ -0.0005596100000000, -0.0002548200000000, 0.0005596100000000 ] - [ -0.0000097300000000, -0.0002394500000000, 0.0000000000000000 ] - [ -0.0001261000000000, 0.0010808000000000, 0.0000000000000000 ] - [ 0.0005596100000000, -0.0002548200000000, 0.0005596100000000 ] - [ 0.0000000000000000, 0.0002575800000000, -0.0000074500000000 ] - [ 0.0000000000000000, 0.0002575800000000, 0.0000074500000000 ] - [ 0.0003475300000000, 0.0003510400000000, 0.0003475300000000 ] - [ 0.0001261000000000, 0.0010808000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0359725600000000, 0.0000000000000000 ] - [ 0.0004860700000000, 0.0007798600000000, -0.0004860700000000 ] - [ 0.0004860700000000, 0.0007798600000000, 0.0004860700000000 ] - [ 0.0000000000000000, 0.0005114200000000, 0.0000000000000000 ] - [ 0.0012230100000000, -0.0008702500000000, 0.0000000000000000 ] - [ -0.0052215500000000, -0.0023970700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001612500000000, -0.0002146200000000 ] - [ 0.0000000000000000, -0.0008702500000000, -0.0012230100000000 ] - [ 0.0000000000000000, -0.0008853900000000, 0.0000000000000000 ] - [ -0.0001134000000000, -0.0005756000000000, -0.0001134000000000 ] - [ -0.0001134000000000, -0.0005756000000000, 0.0001134000000000 ] - [ 0.0000000000000000, -0.0002163300000000, 0.0000000000000000 ] - [ -0.0002146200000000, 0.0001612500000000, 0.0000000000000000 ] - [ 0.0002157400000000, -0.0001394800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001394800000000, -0.0002157400000000 ] - [ 0.0000000000000000, -0.0023970700000000, -0.0052215500000000 ] - [ 0.0000000000000000, 0.0003603400000000, 0.0000000000000000 ] - [ -0.0004860700000000, 0.0007798600000000, 0.0004860700000000 ] - [ -0.0004860700000000, 0.0007798600000000, -0.0004860700000000 ] - [ 0.0000000000000000, 0.0005114200000000, 0.0000000000000000 ] - [ -0.0002157400000000, -0.0001394800000000, 0.0000000000000000 ] - [ 0.0002146200000000, 0.0001612500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0023970700000000, 0.0052215500000000 ] - [ 0.0000000000000000, -0.0001394800000000, 0.0002157400000000 ] - [ 0.0000000000000000, -0.0008853900000000, 0.0000000000000000 ] - [ 0.0001134000000000, -0.0005756000000000, 0.0001134000000000 ] - [ 0.0001134000000000, -0.0005756000000000, -0.0001134000000000 ] - [ 0.0000000000000000, -0.0004227600000000, 0.0000000000000000 ] - [ 0.0052215500000000, -0.0023970700000000, 0.0000000000000000 ] - [ -0.0012230100000000, -0.0008702500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0008702500000000, 0.0012230100000000 ] - [ 0.0000000000000000, 0.0001612500000000, 0.0002146200000000 ] - [ 0.0000000000000000, 0.0001976000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002081400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001976000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0223118100000000, 0.0000000000000000 ]- atom: 26 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0016162500000000, -0.0000539600000000, -0.0000107300000000 ] - [ -0.0002357000000000, 0.0000002800000000, -0.0001142600000000 ] - [ 0.0060478800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000485700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0016162500000000, -0.0000107300000000, -0.0000539600000000 ] - [ -0.0008807400000000, -0.0001268900000000, -0.0000003300000000 ] - [ 0.0002208100000000, -0.0001152600000000, 0.0000001500000000 ] - [ -0.0008807400000000, -0.0000003300000000, -0.0001268900000000 ] - [ -0.0000012300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000485700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002208100000000, 0.0000001500000000, -0.0001152600000000 ] - [ -0.0002357000000000, -0.0001142600000000, 0.0000002800000000 ] - [ -0.0008807400000000, 0.0001268900000000, 0.0000003300000000 ] - [ 0.0016162500000000, 0.0000107300000000, 0.0000539600000000 ] - [ 0.0000502700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0065093700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002357000000000, -0.0000002800000000, 0.0001142600000000 ] - [ 0.0016162500000000, 0.0000539600000000, 0.0000107300000000 ] - [ -0.0002357000000000, 0.0001142600000000, -0.0000002800000000 ] - [ 0.0002208100000000, -0.0000001500000000, 0.0001152600000000 ] - [ 0.0000502700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000002600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0008807400000000, 0.0000003300000000, 0.0001268900000000 ] - [ 0.0002208100000000, 0.0001152600000000, -0.0000001500000000 ] - [ 0.0012320300000000, -0.0004811500000000, -0.0018332700000000 ] - [ -0.0257201300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004913700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0012384400000000, -0.0004981000000000, 0.0018493100000000 ] - [ -0.0007755500000000, -0.0001311600000000, 0.0001311600000000 ] - [ -0.0007842500000000, -0.0001379100000000, -0.0001379100000000 ] - [ -0.0000183100000000, 0.0001845600000000, -0.0001057500000000 ] - [ 0.0012320300000000, 0.0018332700000000, 0.0004811500000000 ] - [ -0.0000169000000000, 0.0001204300000000, 0.0001835800000000 ] - [ -0.0001886200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004913700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000183100000000, 0.0001057500000000, -0.0001845600000000 ] - [ -0.0007755500000000, 0.0001311600000000, -0.0001311600000000 ] - [ -0.0007842500000000, 0.0001379100000000, 0.0001379100000000 ] - [ 0.0012384400000000, -0.0018493100000000, 0.0004981000000000 ] - [ -0.0000169000000000, -0.0001835800000000, -0.0001204300000000 ] - [ 0.0012384400000000, 0.0004981000000000, -0.0018493100000000 ] - [ 0.0006159900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0012377300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0012320300000000, 0.0004811500000000, 0.0018332700000000 ] - [ 0.0005806000000000, 0.0000762500000000, 0.0000762500000000 ] - [ 0.0005681000000000, 0.0000768400000000, -0.0000768400000000 ] - [ 0.0012320300000000, -0.0018332700000000, -0.0004811500000000 ] - [ -0.0000183100000000, -0.0001845600000000, 0.0001057500000000 ] - [ -0.0000183100000000, -0.0001057500000000, 0.0001845600000000 ] - [ 0.0006159900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001877300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000169000000000, -0.0001204300000000, -0.0001835800000000 ] - [ 0.0005806000000000, -0.0000762500000000, -0.0000762500000000 ] - [ 0.0005681000000000, -0.0000768400000000, 0.0000768400000000 ] - [ -0.0000169000000000, 0.0001835800000000, 0.0001204300000000 ] - [ 0.0012384400000000, 0.0018493100000000, -0.0004981000000000 ] - [ -0.0000775300000000, 0.0009095900000000, -0.0009095900000000 ] - [ -0.0000775300000000, -0.0009095900000000, 0.0009095900000000 ] - [ -0.0000828300000000, -0.0009072800000000, -0.0009072800000000 ] - [ -0.0000828300000000, 0.0009072800000000, 0.0009072800000000 ]- atom: 57 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005517900000000, -0.0039471500000000, 0.0000000000000000 ] - [ 0.0005483900000000, 0.0000000000000000, 0.0039741300000000 ] - [ 0.0008299600000000, 0.0000009400000000, -0.0000009400000000 ] - [ 0.0008299600000000, 0.0000009400000000, 0.0000009400000000 ] - [ -0.0000154200000000, 0.0000000000000000, -0.0000466800000000 ] - [ 0.0005483900000000, 0.0039741300000000, 0.0000000000000000 ] - [ -0.0000154200000000, -0.0000466800000000, 0.0000000000000000 ] - [ -0.0000183100000000, 0.0000000000000000, 0.0000472300000000 ] - [ 0.0008299600000000, -0.0000009400000000, 0.0000009400000000 ] - [ 0.0008299600000000, -0.0000009400000000, -0.0000009400000000 ] - [ 0.0005517900000000, 0.0000000000000000, -0.0039471500000000 ] - [ -0.0000183100000000, 0.0000472300000000, 0.0000000000000000 ] - [ -0.0000183100000000, -0.0000472300000000, 0.0000000000000000 ] - [ 0.0005517900000000, 0.0000000000000000, 0.0039471500000000 ] - [ -0.0009714200000000, -0.0000046600000000, -0.0000046600000000 ] - [ -0.0009714200000000, -0.0000046600000000, 0.0000046600000000 ] - [ -0.0000183100000000, 0.0000000000000000, -0.0000472300000000 ] - [ -0.0000154200000000, 0.0000466800000000, 0.0000000000000000 ] - [ 0.0005483900000000, -0.0039741300000000, 0.0000000000000000 ] - [ -0.0000154200000000, 0.0000000000000000, 0.0000466800000000 ] - [ -0.0009714200000000, 0.0000046600000000, 0.0000046600000000 ] - [ -0.0009714200000000, 0.0000046600000000, -0.0000046600000000 ] - [ 0.0005483900000000, 0.0000000000000000, -0.0039741300000000 ] - [ 0.0005517900000000, 0.0039471500000000, 0.0000000000000000 ] - [ -0.0013529000000000, 0.0000040100000000, 0.0000000000000000 ] - [ -0.0000842400000000, 0.0009057000000000, -0.0009057000000000 ] - [ -0.0000842400000000, 0.0009057000000000, 0.0009057000000000 ] - [ 0.0031285900000000, -0.0000581800000000, 0.0000000000000000 ] - [ 0.0223412000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002137300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004020600000000, 0.0000000000000000, 0.0000097700000000 ] - [ -0.0013529000000000, 0.0000000000000000, -0.0000040100000000 ] - [ -0.0004100500000000, 0.0000083400000000, 0.0000000000000000 ] - [ -0.0000842400000000, -0.0009057000000000, 0.0009057000000000 ] - [ -0.0000842400000000, -0.0009057000000000, -0.0009057000000000 ] - [ 0.0004020600000000, -0.0000097700000000, 0.0000000000000000 ] - [ 0.0002112800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002137300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0031285900000000, 0.0000000000000000, 0.0000581800000000 ] - [ -0.0004100500000000, 0.0000000000000000, -0.0000083400000000 ] - [ 0.0004020600000000, 0.0000097700000000, 0.0000000000000000 ] - [ -0.0000788100000000, -0.0009113600000000, -0.0009113600000000 ] - [ -0.0000788100000000, -0.0009113600000000, 0.0009113600000000 ] - [ -0.0004100500000000, -0.0000083400000000, 0.0000000000000000 ] - [ -0.0001940300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002014700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004100500000000, 0.0000000000000000, 0.0000083400000000 ] - [ 0.0031285900000000, 0.0000000000000000, -0.0000581800000000 ] - [ 0.0031285900000000, 0.0000581800000000, 0.0000000000000000 ] - [ -0.0000788100000000, 0.0009113600000000, 0.0009113600000000 ] - [ -0.0000788100000000, 0.0009113600000000, -0.0009113600000000 ] - [ -0.0013529000000000, -0.0000040100000000, 0.0000000000000000 ] - [ -0.0001940300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0237149200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0013529000000000, 0.0000000000000000, 0.0000040100000000 ] - [ 0.0004020600000000, 0.0000000000000000, -0.0000097700000000 ] - [ -0.0561005600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006211900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004749100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004749100000000, 0.0000000000000000, 0.0000000000000000 ]