# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c194c7d6-c71c-4e67-95dd-bbd822d4c7f4/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 Na8Al6Si6SO28 / P23 (195) / materials id 41734](https://mdr.nims.go.jp/datasets/c4166c1f-1a54-474e-8dfb-ac2cb36657de) ## 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: "P23" number: 195 Hall_symbol: "P 2 2 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.170001160000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.170001160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.170001160000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.251034960000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.748965040000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.251034960000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.748965040000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.251034960000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.000000000000000, 0.748965040000000, 0.500000000000000 ] mass: 26.981539 - symbol: Na # 7 coordinates: [ 0.230513750000000, 0.769486250000000, 0.769486250000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.230513750000000, 0.230513750000000, 0.230513750000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.201292380000000, 0.201292380000000, 0.798707620000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.201292380000000, 0.798707620000000, 0.201292380000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.798707620000000, 0.201292380000000, 0.201292380000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.798707620000000, 0.798707620000000, 0.798707620000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.769486250000000, 0.230513750000000, 0.769486250000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.769486250000000, 0.769486250000000, 0.230513750000000 ] mass: 22.989769 - symbol: O # 15 coordinates: [ 0.036297150000000, 0.354007650000000, 0.655896740000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.036297150000000, 0.645992350000000, 0.344103260000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.093259600000000, 0.093259600000000, 0.093259600000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.093259600000000, 0.906740400000000, 0.906740400000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.152860650000000, 0.144493930000000, 0.462946550000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.144493930000000, 0.462946550000000, 0.152860650000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.144493930000000, 0.537053450000000, 0.847139350000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.152860650000000, 0.855506070000000, 0.537053450000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.354007650000000, 0.344103260000000, 0.963702850000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.344103260000000, 0.963702850000000, 0.354007650000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.344103260000000, 0.036297150000000, 0.645992350000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.354007650000000, 0.655896740000000, 0.036297150000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.462946550000000, 0.152860650000000, 0.144493930000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.462946550000000, 0.847139350000000, 0.855506070000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.537053450000000, 0.152860650000000, 0.855506070000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.537053450000000, 0.847139350000000, 0.144493930000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.655896740000000, 0.036297150000000, 0.354007650000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.645992350000000, 0.344103260000000, 0.036297150000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.645992350000000, 0.655896740000000, 0.963702850000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.655896740000000, 0.963702850000000, 0.645992350000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.847139350000000, 0.144493930000000, 0.537053450000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.855506070000000, 0.537053450000000, 0.152860650000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.855506070000000, 0.462946550000000, 0.847139350000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.847139350000000, 0.855506070000000, 0.462946550000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.906740400000000, 0.093259600000000, 0.906740400000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.906740400000000, 0.906740400000000, 0.093259600000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.963702850000000, 0.354007650000000, 0.344103260000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.963702850000000, 0.645992350000000, 0.655896740000000 ] mass: 15.999400 - symbol: S # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 - symbol: Si # 44 coordinates: [ 0.000000000000000, 0.500000000000000, 0.249013540000000 ] mass: 28.085500 - symbol: Si # 45 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750986460000000 ] mass: 28.085500 - symbol: Si # 46 coordinates: [ 0.249013540000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 47 coordinates: [ 0.500000000000000, 0.750986460000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 48 coordinates: [ 0.500000000000000, 0.249013540000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 49 coordinates: [ 0.750986460000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ 0.109051240294500, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.109051240294500, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.109051240294500 ] # c*unit_cell: lattice: - [ 9.170001160000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.170001160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.170001160000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.251034960000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.748965040000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.251034960000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.748965040000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.251034960000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.000000000000000, 0.748965040000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.230513750000000, 0.769486250000000, 0.769486250000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.230513750000000, 0.230513750000000, 0.230513750000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.201292380000000, 0.201292380000000, 0.798707620000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.201292380000000, 0.798707620000000, 0.201292380000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.798707620000000, 0.201292380000000, 0.201292380000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.798707620000000, 0.798707620000000, 0.798707620000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.769486250000000, 0.230513750000000, 0.769486250000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.769486250000000, 0.769486250000000, 0.230513750000000 ] mass: 22.989769 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.036297150000000, 0.354007650000000, 0.655896740000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.036297150000000, 0.645992350000000, 0.344103260000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.093259600000000, 0.093259600000000, 0.093259600000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.093259600000000, 0.906740400000000, 0.906740400000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.152860650000000, 0.144493930000000, 0.462946550000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.144493930000000, 0.462946550000000, 0.152860650000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.144493930000000, 0.537053450000000, 0.847139350000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.152860650000000, 0.855506070000000, 0.537053450000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.354007650000000, 0.344103260000000, 0.963702850000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.344103260000000, 0.963702850000000, 0.354007650000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.344103260000000, 0.036297150000000, 0.645992350000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.354007650000000, 0.655896740000000, 0.036297150000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.462946550000000, 0.152860650000000, 0.144493930000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.462946550000000, 0.847139350000000, 0.855506070000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.537053450000000, 0.152860650000000, 0.855506070000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.537053450000000, 0.847139350000000, 0.144493930000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.655896740000000, 0.036297150000000, 0.354007650000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.645992350000000, 0.344103260000000, 0.036297150000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.645992350000000, 0.655896740000000, 0.963702850000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.655896740000000, 0.963702850000000, 0.645992350000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.847139350000000, 0.144493930000000, 0.537053450000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.855506070000000, 0.537053450000000, 0.152860650000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.855506070000000, 0.462946550000000, 0.847139350000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.847139350000000, 0.855506070000000, 0.462946550000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.906740400000000, 0.093259600000000, 0.906740400000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.906740400000000, 0.906740400000000, 0.093259600000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.963702850000000, 0.354007650000000, 0.344103260000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.963702850000000, 0.645992350000000, 0.655896740000000 ] mass: 15.999400 reduced_to: 42 - symbol: S # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 43 - symbol: Si # 44 coordinates: [ 0.000000000000000, 0.500000000000000, 0.249013540000000 ] mass: 28.085500 reduced_to: 44 - symbol: Si # 45 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750986460000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 46 coordinates: [ 0.249013540000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 46 - symbol: Si # 47 coordinates: [ 0.500000000000000, 0.750986460000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 47 - symbol: Si # 48 coordinates: [ 0.500000000000000, 0.249013540000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 48 - symbol: Si # 49 coordinates: [ 0.750986460000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 49supercell: lattice: - [ 9.170001160000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.170001160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.170001160000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.251034960000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.748965040000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.251034960000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.748965040000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.251034960000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.000000000000000, 0.748965040000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.230513750000000, 0.769486250000000, 0.769486250000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.230513750000000, 0.230513750000000, 0.230513750000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.201292380000000, 0.201292380000000, 0.798707620000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.201292380000000, 0.798707620000000, 0.201292380000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.798707620000000, 0.201292380000000, 0.201292380000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.798707620000000, 0.798707620000000, 0.798707620000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.769486250000000, 0.230513750000000, 0.769486250000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.769486250000000, 0.769486250000000, 0.230513750000000 ] mass: 22.989769 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.036297150000000, 0.354007650000000, 0.655896740000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.036297150000000, 0.645992350000000, 0.344103260000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.093259600000000, 0.093259600000000, 0.093259600000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.093259600000000, 0.906740400000000, 0.906740400000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.152860650000000, 0.144493930000000, 0.462946550000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.144493930000000, 0.462946550000000, 0.152860650000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.144493930000000, 0.537053450000000, 0.847139350000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.152860650000000, 0.855506070000000, 0.537053450000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.354007650000000, 0.344103260000000, 0.963702850000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.344103260000000, 0.963702850000000, 0.354007650000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.344103260000000, 0.036297150000000, 0.645992350000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.354007650000000, 0.655896740000000, 0.036297150000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.462946550000000, 0.152860650000000, 0.144493930000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.462946550000000, 0.847139350000000, 0.855506070000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.537053450000000, 0.152860650000000, 0.855506070000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.537053450000000, 0.847139350000000, 0.144493930000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.655896740000000, 0.036297150000000, 0.354007650000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.645992350000000, 0.344103260000000, 0.036297150000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.645992350000000, 0.655896740000000, 0.963702850000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.655896740000000, 0.963702850000000, 0.645992350000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.847139350000000, 0.144493930000000, 0.537053450000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.855506070000000, 0.537053450000000, 0.152860650000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.855506070000000, 0.462946550000000, 0.847139350000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.847139350000000, 0.855506070000000, 0.462946550000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.906740400000000, 0.093259600000000, 0.906740400000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.906740400000000, 0.906740400000000, 0.093259600000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.963702850000000, 0.354007650000000, 0.344103260000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.963702850000000, 0.645992350000000, 0.655896740000000 ] mass: 15.999400 reduced_to: 42 - symbol: S # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 43 - symbol: Si # 44 coordinates: [ 0.000000000000000, 0.500000000000000, 0.249013540000000 ] mass: 28.085500 reduced_to: 44 - symbol: Si # 45 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750986460000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 46 coordinates: [ 0.249013540000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 46 - symbol: Si # 47 coordinates: [ 0.500000000000000, 0.750986460000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 47 - symbol: Si # 48 coordinates: [ 0.500000000000000, 0.249013540000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 48 - symbol: Si # 49 coordinates: [ 0.750986460000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 49displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.2812110600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001926200000000, -0.0001751700000000, -0.0059799200000000 ] - [ 0.0001926200000000, 0.0001751700000000, 0.0059799200000000 ] - [ 0.0173945300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002066200000000, 0.0059800900000000, -0.0001765200000000 ] - [ 0.0002066200000000, -0.0059800900000000, 0.0001765200000000 ] - [ -0.0053421300000000, -0.0026553600000000, -0.0017077500000000 ] - [ -0.0053421300000000, 0.0026553600000000, 0.0017077500000000 ] - [ -0.0054803600000000, 0.0023370300000000, -0.0005584000000000 ] - [ -0.0054803600000000, -0.0023370300000000, 0.0005584000000000 ] - [ 0.0030357800000000, 0.0008363100000000, 0.0006285600000000 ] - [ 0.0030357800000000, -0.0008363100000000, -0.0006285600000000 ] - [ 0.0026828600000000, 0.0012261600000000, -0.0010473700000000 ] - [ 0.0026828600000000, -0.0012261600000000, 0.0010473700000000 ] - [ -0.0024957000000000, -0.0060414200000000, -0.0049923300000000 ] - [ -0.0024957000000000, 0.0060414200000000, 0.0049923300000000 ] - [ 0.0006247500000000, -0.0017038800000000, -0.0006470700000000 ] - [ 0.0006247500000000, 0.0017038800000000, 0.0006470700000000 ] - [ 0.0025676600000000, -0.0027569500000000, 0.0001743800000000 ] - [ 0.0631170400000000, 0.0138033400000000, -0.0632847400000000 ] - [ 0.0631170400000000, -0.0138033400000000, 0.0632847400000000 ] - [ 0.0025676600000000, 0.0027569500000000, -0.0001743800000000 ] - [ 0.0616239400000000, -0.0626269300000000, -0.0135257500000000 ] - [ 0.0026781000000000, -0.0003416500000000, -0.0023472100000000 ] - [ 0.0026781000000000, 0.0003416500000000, 0.0023472100000000 ] - [ 0.0616239400000000, 0.0626269300000000, 0.0135257500000000 ] - [ -0.0024654800000000, 0.0052422300000000, -0.0061906900000000 ] - [ -0.0024654800000000, -0.0052422300000000, 0.0061906900000000 ] - [ -0.0044557900000000, 0.0037838600000000, 0.0038165300000000 ] - [ -0.0044557900000000, -0.0037838600000000, -0.0038165300000000 ] - [ -0.0027812600000000, 0.0000717700000000, -0.0022985100000000 ] - [ -0.0109568200000000, -0.0007060700000000, -0.0007967700000000 ] - [ -0.0109568200000000, 0.0007060700000000, 0.0007967700000000 ] - [ -0.0027812600000000, -0.0000717700000000, 0.0022985100000000 ] - [ -0.0026734800000000, -0.0026409500000000, 0.0001000800000000 ] - [ -0.0107074500000000, 0.0010917700000000, -0.0011598700000000 ] - [ -0.0107074500000000, -0.0010917700000000, 0.0011598700000000 ] - [ -0.0026734800000000, 0.0026409500000000, -0.0001000800000000 ] - [ -0.0006910500000000, -0.0009658800000000, 0.0004166900000000 ] - [ -0.0006910500000000, 0.0009658800000000, -0.0004166900000000 ] - [ -0.0046462800000000, -0.0037993200000000, 0.0037739800000000 ] - [ -0.0046462800000000, 0.0037993200000000, -0.0037739800000000 ] - [ 0.0006918400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0240873400000000, -0.0029266700000000, -0.0179136600000000 ] - [ 0.0240873400000000, 0.0029266700000000, 0.0179136600000000 ] - [ -0.0057171500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0237387200000000, 0.0185782500000000, -0.0027903300000000 ] - [ 0.0237387200000000, -0.0185782500000000, 0.0027903300000000 ] - [ 0.0051225600000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.2818706500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001955200000000, 0.0001848700000000, 0.0057095300000000 ] - [ -0.0001955200000000, -0.0001848700000000, -0.0057095300000000 ] - [ -0.0176537000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001883200000000, -0.0057122800000000, 0.0001788800000000 ] - [ -0.0001883200000000, 0.0057122800000000, -0.0001788800000000 ] - [ 0.0057777200000000, 0.0022076400000000, 0.0013033300000000 ] - [ 0.0057777200000000, -0.0022076400000000, -0.0013033300000000 ] - [ 0.0052412700000000, -0.0025812000000000, 0.0008291900000000 ] - [ 0.0052412700000000, 0.0025812000000000, -0.0008291900000000 ] - [ -0.0027660600000000, -0.0011086400000000, -0.0008802200000000 ] - [ -0.0027660600000000, 0.0011086400000000, 0.0008802200000000 ] - [ -0.0031067500000000, -0.0008103600000000, 0.0006122400000000 ] - [ -0.0031067500000000, 0.0008103600000000, -0.0006122400000000 ] - [ 0.0026806500000000, 0.0065151000000000, 0.0052481300000000 ] - [ 0.0026806500000000, -0.0065151000000000, -0.0052481300000000 ] - [ -0.0013872200000000, 0.0009495200000000, -0.0001088500000000 ] - [ -0.0013872200000000, -0.0009495200000000, 0.0001088500000000 ] - [ -0.0028129700000000, 0.0025516300000000, -0.0001830500000000 ] - [ -0.0643677300000000, -0.0144574400000000, 0.0657019200000000 ] - [ -0.0643677300000000, 0.0144574400000000, -0.0657019200000000 ] - [ -0.0028129700000000, -0.0025516300000000, 0.0001830500000000 ] - [ -0.0603012900000000, 0.0599209800000000, 0.0127134000000000 ] - [ -0.0029299800000000, 0.0001204100000000, 0.0028366900000000 ] - [ -0.0029299800000000, -0.0001204100000000, -0.0028366900000000 ] - [ -0.0603012900000000, -0.0599209800000000, -0.0127134000000000 ] - [ 0.0024509600000000, -0.0054973400000000, 0.0060484800000000 ] - [ 0.0024509600000000, 0.0054973400000000, -0.0060484800000000 ] - [ 0.0045386900000000, -0.0040448500000000, -0.0036470000000000 ] - [ 0.0045386900000000, 0.0040448500000000, 0.0036470000000000 ] - [ 0.0030360500000000, 0.0001739600000000, 0.0027434400000000 ] - [ 0.0104583600000000, 0.0005174000000000, 0.0009844700000000 ] - [ 0.0104583600000000, -0.0005174000000000, -0.0009844700000000 ] - [ 0.0030360500000000, -0.0001739600000000, -0.0027434400000000 ] - [ 0.0029379100000000, 0.0024905800000000, -0.0000484100000000 ] - [ 0.0108815700000000, -0.0010607600000000, 0.0008490400000000 ] - [ 0.0108815700000000, 0.0010607600000000, -0.0008490400000000 ] - [ 0.0029379100000000, -0.0024905800000000, 0.0000484100000000 ] - [ 0.0014588400000000, 0.0002039800000000, 0.0003560900000000 ] - [ 0.0014588400000000, -0.0002039800000000, -0.0003560900000000 ] - [ 0.0043522300000000, 0.0042255800000000, -0.0040037800000000 ] - [ 0.0043522300000000, -0.0042255800000000, 0.0040037800000000 ] - [ -0.0006695600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0240383300000000, 0.0028995100000000, 0.0184893600000000 ] - [ -0.0240383300000000, -0.0028995100000000, -0.0184893600000000 ] - [ 0.0060879500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0237940600000000, -0.0187525800000000, 0.0028349300000000 ] - [ -0.0237940600000000, 0.0187525800000000, -0.0028349300000000 ] - [ -0.0054873800000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0047113300000000, -0.3092336000000000, 0.0015872300000000 ] - [ 0.0011904500000000, 0.0104042300000000, -0.0003132400000000 ] - [ -0.0011751000000000, 0.0103883300000000, -0.0000387900000000 ] - [ -0.0001228800000000, -0.0103622400000000, 0.0028086900000000 ] - [ 0.0004749500000000, 0.0003341600000000, -0.0011830500000000 ] - [ -0.0004806000000000, 0.0000469100000000, -0.0011798500000000 ] - [ -0.0019073400000000, 0.0055932200000000, -0.0081451100000000 ] - [ 0.0023474300000000, 0.0060028700000000, -0.0076098900000000 ] - [ 0.0033031700000000, 0.0064536200000000, 0.0068297500000000 ] - [ -0.0035699700000000, 0.0067563900000000, 0.0066440900000000 ] - [ -0.0003782500000000, 0.0006759200000000, -0.0008414200000000 ] - [ 0.0006357300000000, 0.0009262000000000, -0.0005857000000000 ] - [ -0.0013983500000000, 0.0002683200000000, 0.0005882800000000 ] - [ 0.0009529600000000, -0.0001843700000000, 0.0010320500000000 ] - [ 0.0005840800000000, 0.0043523400000000, 0.0027094200000000 ] - [ -0.0003418300000000, 0.0039122100000000, 0.0024721900000000 ] - [ -0.0034088100000000, -0.0061960800000000, -0.0019916700000000 ] - [ 0.0026747200000000, -0.0054592600000000, -0.0012229500000000 ] - [ -0.0000629700000000, -0.0014055600000000, 0.0005246600000000 ] - [ 0.0140304900000000, 0.0241587600000000, -0.0225602800000000 ] - [ -0.0138443600000000, 0.0238269400000000, -0.0219190400000000 ] - [ -0.0001675200000000, -0.0012222100000000, 0.0005539300000000 ] - [ -0.0585123200000000, 0.1082795600000000, 0.0207632100000000 ] - [ -0.0001607000000000, -0.0029998300000000, -0.0004652600000000 ] - [ -0.0000893100000000, -0.0027430900000000, -0.0009309900000000 ] - [ 0.0633494000000000, 0.1137993300000000, 0.0224111100000000 ] - [ 0.0048287700000000, -0.0114787400000000, 0.0073906800000000 ] - [ -0.0048840700000000, -0.0112633400000000, 0.0075693000000000 ] - [ 0.0053984400000000, -0.0105636700000000, -0.0050413200000000 ] - [ -0.0053488300000000, -0.0102877500000000, -0.0051981300000000 ] - [ 0.0004450900000000, -0.0018406100000000, 0.0005911900000000 ] - [ 0.0111659300000000, 0.0031164700000000, 0.0019885100000000 ] - [ -0.0116649500000000, 0.0033847600000000, 0.0017349400000000 ] - [ -0.0001980900000000, -0.0020871500000000, 0.0001191400000000 ] - [ -0.0000693400000000, -0.0006701300000000, 0.0001379900000000 ] - [ -0.0026760000000000, 0.0029502200000000, -0.0010210500000000 ] - [ 0.0028166500000000, 0.0029144800000000, -0.0007849700000000 ] - [ 0.0003042900000000, -0.0004871900000000, 0.0001135100000000 ] - [ 0.0013351200000000, -0.0034185100000000, 0.0001253900000000 ] - [ -0.0005482700000000, -0.0026442300000000, -0.0006451600000000 ] - [ -0.0006656000000000, 0.0002716800000000, 0.0007668000000000 ] - [ 0.0003962500000000, -0.0001711800000000, 0.0009930500000000 ] - [ -0.0000373400000000, 0.0103548800000000, 0.0052267400000000 ] - [ 0.0041992600000000, -0.0033452000000000, -0.0025225900000000 ] - [ -0.0041571500000000, -0.0033348800000000, -0.0028524900000000 ] - [ 0.0001766900000000, 0.0028367000000000, 0.0007051600000000 ] - [ 0.0300049000000000, 0.0239346800000000, -0.0045847200000000 ] - [ -0.0298546100000000, 0.0241998900000000, -0.0046577400000000 ] - [ -0.0001788700000000, 0.0012557400000000, -0.0000916100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0050593300000000, 0.0016480900000000, -0.2989720200000000 ] - [ -0.0004745600000000, 0.0011880200000000, 0.0000754200000000 ] - [ 0.0004804800000000, 0.0011847300000000, 0.0003225200000000 ] - [ -0.0001437200000000, -0.0028093300000000, -0.0108084000000000 ] - [ 0.0011787200000000, 0.0003055200000000, 0.0103891800000000 ] - [ -0.0011957200000000, 0.0000521500000000, 0.0104049600000000 ] - [ -0.0008154300000000, -0.0089007900000000, 0.0020829100000000 ] - [ 0.0012450600000000, -0.0085204600000000, 0.0025182400000000 ] - [ 0.0002831900000000, 0.0070713800000000, 0.0013335100000000 ] - [ -0.0005514600000000, 0.0073780300000000, 0.0010523100000000 ] - [ -0.0010046400000000, -0.0012940300000000, -0.0006334600000000 ] - [ 0.0012621100000000, -0.0010357200000000, -0.0003668100000000 ] - [ 0.0002773800000000, 0.0014691200000000, -0.0002360800000000 ] - [ -0.0007234900000000, 0.0010285000000000, 0.0001969400000000 ] - [ -0.0048183300000000, -0.0071532100000000, -0.0108414000000000 ] - [ 0.0051023200000000, -0.0076341900000000, -0.0111146500000000 ] - [ 0.0003342400000000, 0.0017186100000000, 0.0023286500000000 ] - [ -0.0011109400000000, 0.0024951700000000, 0.0030957300000000 ] - [ -0.0000488000000000, 0.0006253500000000, -0.0027864800000000 ] - [ -0.0654385700000000, -0.0226155000000000, 0.1126536100000000 ] - [ 0.0608394100000000, -0.0211850900000000, 0.1078816400000000 ] - [ -0.0001853200000000, 0.0007959900000000, -0.0027614700000000 ] - [ -0.0129740100000000, 0.0220736200000000, 0.0241168600000000 ] - [ -0.0000554500000000, -0.0006763400000000, -0.0010962700000000 ] - [ -0.0002048800000000, -0.0004168800000000, -0.0015819800000000 ] - [ 0.0130989100000000, 0.0219066000000000, 0.0240204900000000 ] - [ 0.0005822000000000, -0.0027493000000000, 0.0042642100000000 ] - [ -0.0006010300000000, -0.0025034400000000, 0.0044123200000000 ] - [ 0.0005566300000000, -0.0011156700000000, 0.0003180900000000 ] - [ -0.0005141400000000, -0.0008637200000000, 0.0001620500000000 ] - [ -0.0001121600000000, 0.0000333300000000, -0.0003521000000000 ] - [ 0.0023036100000000, 0.0007397800000000, 0.0033247200000000 ] - [ -0.0027453200000000, 0.0009995300000000, 0.0030594600000000 ] - [ 0.0003683200000000, -0.0002091300000000, -0.0008391000000000 ] - [ -0.0002226800000000, -0.0005434600000000, -0.0019251800000000 ] - [ 0.0116380600000000, -0.0020981800000000, 0.0035768000000000 ] - [ -0.0114359700000000, -0.0021275100000000, 0.0037977100000000 ] - [ 0.0004630900000000, -0.0003656100000000, -0.0019500400000000 ] - [ 0.0005332500000000, -0.0010381100000000, 0.0021263000000000 ] - [ 0.0002314800000000, -0.0002708200000000, 0.0013609400000000 ] - [ 0.0050865800000000, 0.0055578700000000, -0.0103707400000000 ] - [ -0.0053541400000000, 0.0050955300000000, -0.0101655200000000 ] - [ 0.0000024600000000, -0.0010507500000000, -0.0056091100000000 ] - [ -0.0300141500000000, 0.0044173000000000, 0.0239489200000000 ] - [ 0.0298447200000000, 0.0044854200000000, 0.0234849600000000 ] - [ 0.0001877400000000, -0.0005858000000000, 0.0028646400000000 ] - [ 0.0044407600000000, 0.0025093300000000, -0.0040139800000000 ] - [ -0.0044695900000000, 0.0029127700000000, -0.0040251600000000 ] - [ -0.0001855900000000, 0.0000712900000000, 0.0012758600000000 ]- atom: 7 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0054443500000000, -0.0021177800000000, -0.0010465700000000 ] - [ 0.0058138000000000, 0.0087452700000000, -0.0025536900000000 ] - [ 0.0000379100000000, 0.0012495800000000, 0.0011478000000000 ] - [ 0.0027622400000000, -0.0011824300000000, -0.0004963100000000 ] - [ -0.0000179300000000, 0.0009580700000000, 0.0008091600000000 ] - [ 0.0023104600000000, -0.0016263900000000, 0.0078416000000000 ] - [ -0.0332724700000000, 0.0028825900000000, 0.0028684900000000 ] - [ -0.0004286900000000, 0.0000716000000000, 0.0000557800000000 ] - [ -0.0014979800000000, -0.0001656500000000, 0.0004525900000000 ] - [ -0.0015400600000000, 0.0004821500000000, -0.0002268100000000 ] - [ 0.0007378100000000, -0.0002706200000000, -0.0002925100000000 ] - [ 0.0038976000000000, -0.0001600700000000, -0.0001997800000000 ] - [ 0.0007518800000000, 0.0003297900000000, -0.0000671800000000 ] - [ 0.0007960600000000, -0.0000564200000000, 0.0003291600000000 ] - [ 0.0003882600000000, -0.0015472200000000, -0.0004369200000000 ] - [ 0.0003361700000000, -0.0006869200000000, -0.0013996400000000 ] - [ -0.0000627500000000, 0.0018717000000000, 0.0019316200000000 ] - [ 0.0085088700000000, -0.0078963300000000, -0.0078586500000000 ] - [ 0.0012425200000000, -0.0001291300000000, 0.0002340200000000 ] - [ 0.0009899400000000, 0.0000965600000000, -0.0000823400000000 ] - [ 0.0050420800000000, 0.0010623900000000, 0.0010414300000000 ] - [ 0.0051908000000000, 0.0013221500000000, 0.0010369400000000 ] - [ 0.0014617800000000, -0.0000344900000000, -0.0001691900000000 ] - [ 0.0014478900000000, -0.0000473200000000, 0.0001126700000000 ] - [ 0.0027805600000000, -0.0026504600000000, 0.0027838100000000 ] - [ 0.0025280500000000, 0.0027476900000000, -0.0032042100000000 ] - [ 0.0001347100000000, -0.0005462200000000, -0.0004840300000000 ] - [ 0.0057867400000000, 0.0013914800000000, 0.0000709700000000 ] - [ -0.0006662500000000, -0.0020512800000000, -0.0005235400000000 ] - [ -0.0009642800000000, -0.0005680300000000, -0.0027416900000000 ] - [ -0.0008775800000000, -0.0000214300000000, 0.0000867100000000 ] - [ -0.0011811900000000, -0.0002157500000000, -0.0000427600000000 ] - [ -0.0034723300000000, 0.0022299900000000, -0.0010942800000000 ] - [ -0.0026122800000000, -0.0009068700000000, 0.0015004800000000 ] - [ -0.0009415400000000, -0.0005423000000000, -0.0000542900000000 ] - [ -0.0008618700000000, -0.0000252100000000, -0.0003811400000000 ] - [ -0.0017597600000000, -0.0008067800000000, 0.0016134800000000 ] - [ -0.0015662800000000, 0.0013326600000000, -0.0004840000000000 ] - [ -0.0016218700000000, 0.0012234300000000, 0.0004987000000000 ] - [ -0.0016773600000000, 0.0004063200000000, 0.0013274200000000 ] - [ -0.0001844600000000, 0.0000521700000000, -0.0004046600000000 ] - [ -0.0035672000000000, -0.0039036400000000, -0.0020234300000000 ] - [ 0.0055011800000000, -0.0053281100000000, -0.0055134400000000 ] - [ 0.0000131000000000, 0.0006809700000000, 0.0009790600000000 ] - [ 0.0023414200000000, 0.0090290600000000, -0.0025367700000000 ] - [ -0.0061410800000000, -0.0018213500000000, -0.0024963000000000 ] - [ 0.0066273500000000, -0.0036473100000000, 0.0101433700000000 ] - [ 0.0000960200000000, 0.0012048500000000, 0.0011609000000000 ] - [ 0.0028343700000000, -0.0004149500000000, -0.0012120300000000 ]- atom: 7 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0056967600000000, 0.0021399400000000, 0.0010125100000000 ] - [ -0.0057838800000000, -0.0086749300000000, 0.0022953600000000 ] - [ -0.0000426300000000, -0.0012533900000000, -0.0008782500000000 ] - [ -0.0030292600000000, 0.0011694600000000, 0.0004955700000000 ] - [ 0.0000310600000000, -0.0006912500000000, -0.0008093100000000 ] - [ -0.0022864300000000, 0.0013751100000000, -0.0079174400000000 ] - [ 0.0333105200000000, -0.0038457000000000, -0.0038597200000000 ] - [ 0.0008562600000000, 0.0003549600000000, 0.0003653000000000 ] - [ 0.0012399800000000, -0.0000987700000000, -0.0001901200000000 ] - [ 0.0012832600000000, -0.0002236100000000, -0.0000375900000000 ] - [ -0.0004750100000000, 0.0000098500000000, 0.0000294200000000 ] - [ -0.0036582800000000, 0.0004253900000000, 0.0004646500000000 ] - [ -0.0011752400000000, 0.0000921600000000, -0.0003558200000000 ] - [ -0.0012245000000000, -0.0003753500000000, 0.0000970800000000 ] - [ -0.0001782500000000, 0.0020528900000000, 0.0006879400000000 ] - [ -0.0001179600000000, 0.0002037700000000, 0.0011528200000000 ] - [ -0.0006825100000000, -0.0026118200000000, -0.0026703800000000 ] - [ -0.0094678200000000, 0.0089804100000000, 0.0089440800000000 ] - [ -0.0014843100000000, -0.0000535800000000, -0.0002515500000000 ] - [ -0.0011317100000000, -0.0001484300000000, -0.0001672500000000 ] - [ -0.0052596100000000, -0.0010973900000000, -0.0007908200000000 ] - [ -0.0054463700000000, -0.0011224000000000, -0.0010569800000000 ] - [ -0.0009917400000000, -0.0002172000000000, -0.0000828100000000 ] - [ -0.0016911600000000, -0.0001872900000000, 0.0003708800000000 ] - [ -0.0029999000000000, 0.0028907800000000, -0.0032608400000000 ] - [ -0.0020238100000000, -0.0024884400000000, 0.0034402900000000 ] - [ -0.0001756100000000, 0.0002944200000000, 0.0003330900000000 ] - [ -0.0052863600000000, -0.0009659100000000, 0.0003170100000000 ] - [ 0.0007044000000000, 0.0018036800000000, 0.0006896600000000 ] - [ 0.0009869900000000, 0.0008068000000000, 0.0025499900000000 ] - [ 0.0011321600000000, 0.0002415600000000, 0.0003958300000000 ] - [ 0.0006903300000000, -0.0000351600000000, 0.0002539700000000 ] - [ 0.0029904100000000, -0.0019804500000000, 0.0008518800000000 ] - [ 0.0028524800000000, 0.0006353100000000, -0.0019319500000000 ] - [ 0.0011971300000000, 0.0003890200000000, 0.0000992000000000 ] - [ 0.0010136900000000, 0.0000652300000000, 0.0001234000000000 ] - [ 0.0019721800000000, 0.0008122700000000, -0.0013767300000000 ] - [ 0.0018109900000000, -0.0011596700000000, 0.0004628300000000 ] - [ 0.0023779400000000, -0.0019853000000000, 0.0002636600000000 ] - [ 0.0024379000000000, 0.0003592800000000, -0.0020964900000000 ] - [ -0.0000660900000000, 0.0004139000000000, 0.0001614600000000 ] - [ 0.0032871700000000, 0.0034882900000000, 0.0022822100000000 ] - [ -0.0054890900000000, 0.0053432100000000, 0.0055274600000000 ] - [ -0.0000037300000000, -0.0006809800000000, -0.0006081600000000 ] - [ -0.0023085200000000, -0.0091177200000000, 0.0022008400000000 ] - [ 0.0064864100000000, 0.0017845400000000, 0.0025172100000000 ] - [ -0.0065876000000000, 0.0032933600000000, -0.0100756500000000 ] - [ -0.0000938400000000, -0.0008295700000000, -0.0011617200000000 ] - [ -0.0031968200000000, 0.0004187600000000, 0.0011939700000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0052311800000000, 0.0034181200000000, 0.0004036300000000 ] - [ 0.0066142300000000, -0.0072690500000000, -0.0026195800000000 ] - [ 0.0007966200000000, -0.0011695900000000, 0.0011128600000000 ] - [ 0.0027575000000000, 0.0005074600000000, -0.0011335000000000 ] - [ 0.0012096500000000, 0.0008396700000000, 0.0067246400000000 ] - [ -0.0004937000000000, -0.0008940200000000, 0.0007115400000000 ] - [ -0.0011575900000000, -0.0005432200000000, 0.0001409300000000 ] - [ -0.0012007200000000, -0.0001129700000000, 0.0004951600000000 ] - [ -0.0164148700000000, 0.0052701300000000, -0.0052859600000000 ] - [ -0.0008991400000000, 0.0003297500000000, -0.0003995000000000 ] - [ 0.0012344700000000, -0.0003992300000000, -0.0003715800000000 ] - [ 0.0011924600000000, 0.0003719300000000, 0.0003338300000000 ] - [ 0.0035608100000000, 0.0001131800000000, -0.0001813100000000 ] - [ 0.0004020500000000, -0.0000494800000000, 0.0000647600000000 ] - [ 0.0030628800000000, 0.0009578400000000, 0.0004002200000000 ] - [ 0.0003157700000000, -0.0000995400000000, -0.0003252800000000 ] - [ 0.0011635600000000, -0.0010701400000000, 0.0017859800000000 ] - [ 0.0011196800000000, -0.0016814900000000, 0.0011303400000000 ] - [ 0.0031224300000000, -0.0016449200000000, -0.0007636700000000 ] - [ 0.0016131500000000, -0.0000580900000000, -0.0005824600000000 ] - [ 0.0029558000000000, 0.0012464200000000, 0.0015713400000000 ] - [ 0.0020221300000000, 0.0010022900000000, 0.0001491200000000 ] - [ 0.0041690000000000, -0.0010251500000000, -0.0005342700000000 ] - [ 0.0008172100000000, 0.0001763800000000, 0.0011897100000000 ] - [ 0.0046462700000000, 0.0005109800000000, 0.0015191400000000 ] - [ 0.0010048300000000, -0.0005093800000000, -0.0001464700000000 ] - [ -0.0005934400000000, 0.0009278500000000, -0.0024452300000000 ] - [ -0.0004894400000000, 0.0021138500000000, -0.0008272400000000 ] - [ -0.0059578100000000, 0.0007277600000000, -0.0018859100000000 ] - [ -0.0004993800000000, 0.0005454900000000, -0.0005049800000000 ] - [ -0.0012907600000000, 0.0000970600000000, -0.0002732600000000 ] - [ -0.0032083400000000, -0.0016136600000000, -0.0007559000000000 ] - [ -0.0015898000000000, 0.0004674400000000, -0.0001206700000000 ] - [ -0.0022883700000000, 0.0002882900000000, 0.0009792800000000 ] - [ -0.0019950200000000, -0.0014258200000000, -0.0011643600000000 ] - [ -0.0005520700000000, 0.0000218600000000, -0.0001758400000000 ] - [ -0.0020107000000000, 0.0013445400000000, 0.0014601300000000 ] - [ -0.0005348000000000, 0.0001738500000000, -0.0000065500000000 ] - [ -0.0016018900000000, -0.0039344400000000, 0.0039882500000000 ] - [ -0.0002693500000000, -0.0014685600000000, 0.0015044100000000 ] - [ -0.0001711300000000, 0.0005710100000000, -0.0012194500000000 ] - [ -0.0003028200000000, 0.0013704000000000, -0.0002114400000000 ] - [ -0.0008986000000000, 0.0075323500000000, -0.0076781800000000 ] - [ -0.0003998000000000, -0.0006391200000000, 0.0009128500000000 ] - [ 0.0014418300000000, -0.0077120400000000, -0.0018186900000000 ] - [ -0.0061707900000000, -0.0004407000000000, -0.0044115800000000 ] - [ 0.0008163500000000, -0.0012521900000000, 0.0012044600000000 ] - [ 0.0073325700000000, 0.0027513200000000, 0.0083754200000000 ] - [ 0.0028502800000000, 0.0013355700000000, -0.0003151800000000 ]- atom: 9 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0054956900000000, -0.0034534600000000, -0.0004295100000000 ] - [ -0.0065949000000000, 0.0071790400000000, 0.0022966100000000 ] - [ -0.0008036500000000, 0.0011614900000000, -0.0008355100000000 ] - [ -0.0030327100000000, -0.0005039900000000, 0.0011320400000000 ] - [ -0.0011807200000000, -0.0005476800000000, -0.0067536200000000 ] - [ 0.0005027300000000, 0.0006208900000000, -0.0007177600000000 ] - [ 0.0015772000000000, 0.0001236700000000, -0.0005635900000000 ] - [ 0.0016195900000000, 0.0005334200000000, -0.0000876900000000 ] - [ 0.0162040600000000, -0.0056414200000000, 0.0056255900000000 ] - [ 0.0006386000000000, -0.0000695800000000, 0.0001288600000000 ] - [ -0.0009649000000000, 0.0001356400000000, 0.0001078900000000 ] - [ -0.0009241900000000, -0.0001100100000000, -0.0000747500000000 ] - [ -0.0039978200000000, 0.0003059400000000, -0.0002504400000000 ] - [ -0.0008187800000000, -0.0003733400000000, 0.0003469500000000 ] - [ -0.0030285500000000, -0.0002848300000000, -0.0002682000000000 ] - [ -0.0001229800000000, -0.0004122900000000, 0.0000832300000000 ] - [ -0.0019475700000000, 0.0003082100000000, -0.0025423700000000 ] - [ -0.0019053900000000, 0.0024354600000000, -0.0003738700000000 ] - [ -0.0033801000000000, 0.0014346100000000, 0.0007506700000000 ] - [ -0.0017009200000000, -0.0000200700000000, 0.0003143200000000 ] - [ -0.0031389600000000, -0.0012095000000000, -0.0013224800000000 ] - [ -0.0022795400000000, -0.0008321000000000, -0.0001397300000000 ] - [ -0.0035555100000000, 0.0008676400000000, 0.0004194300000000 ] - [ -0.0010460300000000, -0.0004034100000000, -0.0007097300000000 ] - [ -0.0047933500000000, -0.0003820300000000, -0.0020949900000000 ] - [ -0.0005689700000000, 0.0007485500000000, 0.0004062900000000 ] - [ 0.0005376100000000, -0.0011964600000000, 0.0023302200000000 ] - [ 0.0004755600000000, -0.0018526800000000, 0.0009995300000000 ] - [ 0.0059619300000000, -0.0009777500000000, 0.0019941200000000 ] - [ 0.0005165300000000, -0.0002951400000000, 0.0003154200000000 ] - [ 0.0015321300000000, 0.0000871700000000, 0.0007958000000000 ] - [ 0.0026591800000000, 0.0013689400000000, 0.0008937100000000 ] - [ 0.0010830900000000, -0.0002419700000000, -0.0000849500000000 ] - [ 0.0025176300000000, -0.0005611200000000, -0.0013786000000000 ] - [ 0.0022686000000000, 0.0013307200000000, 0.0012445500000000 ] - [ 0.0006419200000000, 0.0000374100000000, -0.0001050000000000 ] - [ 0.0022857400000000, -0.0013027500000000, -0.0012100600000000 ] - [ 0.0007842500000000, 0.0000147700000000, -0.0000073800000000 ] - [ 0.0023535200000000, 0.0031961400000000, -0.0032505600000000 ] - [ 0.0010258700000000, 0.0022491400000000, -0.0022902400000000 ] - [ -0.0000834500000000, -0.0001167100000000, 0.0009882900000000 ] - [ 0.0000366400000000, -0.0017958300000000, 0.0004366900000000 ] - [ 0.0009808200000000, -0.0076006000000000, 0.0077407700000000 ] - [ 0.0004110800000000, 0.0006362300000000, -0.0005328100000000 ] - [ -0.0014120300000000, 0.0077271800000000, 0.0014175700000000 ] - [ 0.0065379000000000, 0.0004658200000000, 0.0044442900000000 ] - [ -0.0008213200000000, 0.0008700200000000, -0.0012037900000000 ] - [ -0.0073224800000000, -0.0023013200000000, -0.0082816800000000 ] - [ -0.0032230500000000, -0.0013520900000000, 0.0002964700000000 ]- atom: 15 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0024363300000000, 0.0004478900000000, -0.0049513000000000 ] - [ -0.0028733300000000, 0.0005499000000000, -0.0003707600000000 ] - [ -0.0019634600000000, -0.0000886000000000, 0.0000840700000000 ] - [ -0.0046417900000000, 0.0005252500000000, 0.0052278100000000 ] - [ 0.0242618600000000, 0.0133157100000000, 0.0217096500000000 ] - [ 0.0031944200000000, 0.0007491100000000, -0.0018780500000000 ] - [ 0.0004868700000000, -0.0011808800000000, -0.0001392900000000 ] - [ 0.0004395600000000, 0.0002647600000000, 0.0010048300000000 ] - [ 0.0029768000000000, 0.0002726600000000, -0.0002490000000000 ] - [ 0.0000975200000000, 0.0001098400000000, -0.0001296500000000 ] - [ 0.0000833400000000, -0.0004017800000000, -0.0005533100000000 ] - [ -0.0000382800000000, 0.0009526200000000, 0.0004111800000000 ] - [ -0.0036675300000000, -0.0030961300000000, 0.0025568700000000 ] - [ -0.0002811600000000, -0.0000472400000000, 0.0000791100000000 ] - [ -0.0682854400000000, 0.0265147900000000, 0.0016681600000000 ] - [ -0.0014407800000000, -0.0003645100000000, -0.0000283100000000 ] - [ -0.0014344800000000, -0.0007389600000000, -0.0007022900000000 ] - [ -0.0014851100000000, 0.0007417400000000, 0.0006932100000000 ] - [ -0.0001755400000000, -0.0084643700000000, -0.0057703500000000 ] - [ -0.0020118800000000, -0.0003645800000000, 0.0018027000000000 ] - [ -0.0012146500000000, 0.0120583500000000, 0.0142612600000000 ] - [ -0.0017637300000000, -0.0018880700000000, 0.0004054100000000 ] - [ 0.0027272000000000, -0.0007598800000000, 0.0016544500000000 ] - [ 0.0014661400000000, -0.0009731600000000, -0.0007273600000000 ] - [ 0.0016499300000000, -0.0016498600000000, -0.0000817500000000 ] - [ 0.0021992500000000, 0.0010964000000000, 0.0007739700000000 ] - [ 0.0010010200000000, -0.0003422000000000, 0.0000315700000000 ] - [ 0.0009924200000000, -0.0000569400000000, 0.0003713100000000 ] - [ 0.0016612300000000, -0.0000919600000000, 0.0000518000000000 ] - [ 0.0008684200000000, 0.0000058500000000, -0.0001191100000000 ] - [ 0.0023189000000000, 0.0007739900000000, 0.0016932500000000 ] - [ 0.0023808800000000, 0.0010830200000000, -0.0005263900000000 ] - [ 0.0024762000000000, -0.0015530200000000, -0.0009691500000000 ] - [ 0.0021777800000000, 0.0005347600000000, -0.0011267200000000 ] - [ 0.0045186100000000, 0.0113361000000000, 0.0057279500000000 ] - [ -0.0008600000000000, -0.0004576000000000, -0.0021396900000000 ] - [ 0.0086621400000000, -0.0120287600000000, -0.0205786500000000 ] - [ -0.0002710300000000, 0.0015120700000000, 0.0005848100000000 ] - [ -0.0010677200000000, 0.0006174000000000, -0.0005469000000000 ] - [ -0.0003207000000000, 0.0003398300000000, -0.0003815000000000 ] - [ -0.0041459500000000, -0.0001529400000000, 0.0035108900000000 ] - [ -0.0062067000000000, -0.0070280800000000, 0.0001705000000000 ] - [ 0.0027468200000000, -0.0003311800000000, 0.0003480700000000 ] - [ 0.0039103000000000, 0.0012618100000000, -0.0003474900000000 ] - [ 0.0461578900000000, -0.0343984400000000, -0.0212611500000000 ] - [ -0.0020180100000000, 0.0050411700000000, -0.0001734100000000 ] - [ -0.0027992400000000, 0.0000738100000000, 0.0002513300000000 ] - [ -0.0038928100000000, 0.0004891900000000, -0.0006936900000000 ] - [ -0.0041598400000000, -0.0042089100000000, -0.0006288900000000 ]- atom: 15 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0027376800000000, -0.0004716700000000, 0.0049765700000000 ] - [ 0.0028715200000000, -0.0005439000000000, 0.0001022500000000 ] - [ 0.0019673000000000, 0.0000880900000000, 0.0001869000000000 ] - [ 0.0043650500000000, -0.0005342700000000, -0.0052238500000000 ] - [ -0.0238773000000000, -0.0128932400000000, -0.0214383500000000 ] - [ -0.0031848300000000, -0.0009950000000000, 0.0018398000000000 ] - [ -0.0000395600000000, 0.0007462000000000, -0.0002981700000000 ] - [ -0.0000021000000000, 0.0001679800000000, -0.0005743300000000 ] - [ -0.0031038000000000, -0.0006633000000000, 0.0006275000000000 ] - [ -0.0003535200000000, 0.0001478100000000, -0.0001299900000000 ] - [ 0.0001763300000000, 0.0001378200000000, 0.0002904600000000 ] - [ 0.0002965600000000, -0.0006855000000000, -0.0001423000000000 ] - [ 0.0032123800000000, 0.0035327200000000, -0.0029957000000000 ] - [ -0.0001577900000000, -0.0003920900000000, 0.0003556200000000 ] - [ 0.0674969100000000, -0.0257620800000000, -0.0018433700000000 ] - [ 0.0016514900000000, -0.0001366300000000, -0.0002123800000000 ] - [ 0.0006766200000000, -0.0000235200000000, -0.0000533300000000 ] - [ 0.0007214600000000, 0.0000135500000000, 0.0000687100000000 ] - [ -0.0000779200000000, 0.0082701000000000, 0.0057182500000000 ] - [ 0.0018691500000000, 0.0003172800000000, -0.0020592600000000 ] - [ 0.0010098700000000, -0.0119928500000000, -0.0139884400000000 ] - [ 0.0015120200000000, 0.0020739400000000, -0.0003946700000000 ] - [ -0.0022646000000000, 0.0005220900000000, -0.0018936600000000 ] - [ -0.0017181300000000, 0.0007372900000000, 0.0012181000000000 ] - [ -0.0019027700000000, 0.0018805100000000, -0.0004049200000000 ] - [ -0.0017553500000000, -0.0008562800000000, -0.0005258800000000 ] - [ -0.0010455400000000, 0.0000874300000000, -0.0001707800000000 ] - [ -0.0010197200000000, 0.0002965300000000, -0.0001910000000000 ] - [ -0.0016251200000000, -0.0001579300000000, 0.0001147900000000 ] - [ -0.0008501600000000, 0.0002333100000000, -0.0000662800000000 ] - [ -0.0020732100000000, -0.0005613800000000, -0.0012084800000000 ] - [ -0.0028892900000000, -0.0013284000000000, 0.0007257900000000 ] - [ -0.0029573400000000, 0.0017959700000000, 0.0007400600000000 ] - [ -0.0019368600000000, -0.0008035100000000, 0.0006939600000000 ] - [ -0.0042841100000000, -0.0115824200000000, -0.0057411000000000 ] - [ 0.0010097500000000, 0.0004955300000000, 0.0018975000000000 ] - [ -0.0084969900000000, 0.0121687800000000, 0.0210573200000000 ] - [ 0.0005283600000000, -0.0013540200000000, -0.0006026600000000 ] - [ 0.0018224100000000, -0.0013704400000000, 0.0013000200000000 ] - [ 0.0011072000000000, 0.0004433800000000, -0.0004055200000000 ] - [ 0.0039183400000000, 0.0006256400000000, -0.0037380400000000 ] - [ 0.0060092300000000, 0.0065412800000000, 0.0000637500000000 ] - [ -0.0027486800000000, 0.0003299600000000, -0.0003469500000000 ] - [ -0.0039080900000000, -0.0012452700000000, 0.0007129000000000 ] - [ -0.0455923300000000, 0.0340836000000000, 0.0207150600000000 ] - [ 0.0024044200000000, -0.0050467400000000, 0.0001874500000000 ] - [ 0.0028083900000000, -0.0004383900000000, -0.0002539400000000 ] - [ 0.0038993800000000, -0.0001133400000000, 0.0006839900000000 ] - [ 0.0037932800000000, 0.0042154000000000, 0.0006265800000000 ]- atom: 15 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0061575700000000, 0.0041399400000000, -0.0074020900000000 ] - [ 0.0006951000000000, -0.0013425000000000, 0.0024632300000000 ] - [ 0.0003548800000000, -0.0005984500000000, -0.0023799800000000 ] - [ 0.0038628000000000, 0.0000422700000000, -0.0053231700000000 ] - [ 0.0127577000000000, 0.0606520900000000, 0.0595594900000000 ] - [ -0.0025323800000000, -0.0108347600000000, 0.0114586800000000 ] - [ -0.0015729000000000, -0.0034545000000000, -0.0000958300000000 ] - [ 0.0006638600000000, 0.0014298800000000, -0.0015318100000000 ] - [ 0.0005587500000000, 0.0037003000000000, 0.0019762600000000 ] - [ -0.0002959300000000, -0.0012042900000000, -0.0006575500000000 ] - [ -0.0002202400000000, 0.0006458900000000, -0.0013112700000000 ] - [ 0.0017088800000000, -0.0027969000000000, -0.0008082000000000 ] - [ -0.0038971500000000, 0.0024608300000000, 0.0028160800000000 ] - [ -0.0000252700000000, -0.0011615300000000, 0.0000614200000000 ] - [ 0.0278217700000000, -0.2928896600000000, -0.2120143600000000 ] - [ 0.0002217600000000, -0.0001481000000000, -0.0024854000000000 ] - [ -0.0005716800000000, 0.0004968500000000, 0.0000264300000000 ] - [ -0.0011154400000000, 0.0033088300000000, 0.0010561700000000 ] - [ -0.0090544500000000, 0.0136299100000000, 0.0113041200000000 ] - [ -0.0004570300000000, -0.0019050600000000, 0.0030231000000000 ] - [ 0.0110419900000000, 0.0090142600000000, 0.0215147500000000 ] - [ 0.0027832100000000, 0.0071849600000000, -0.0020224600000000 ] - [ 0.0016155900000000, -0.0030899500000000, 0.0000330800000000 ] - [ -0.0022018200000000, 0.0026029800000000, 0.0018277900000000 ] - [ -0.0023671300000000, 0.0026029200000000, -0.0016329600000000 ] - [ 0.0025918400000000, 0.0018429200000000, 0.0015868500000000 ] - [ -0.0002763300000000, -0.0011863800000000, 0.0011458600000000 ] - [ 0.0000877500000000, 0.0021146200000000, -0.0010904900000000 ] - [ 0.0000354100000000, -0.0010558800000000, -0.0011573200000000 ] - [ 0.0000866100000000, 0.0020211100000000, 0.0015000200000000 ] - [ 0.0021216200000000, 0.0020675400000000, 0.0026077500000000 ] - [ -0.0018119900000000, -0.0021916000000000, 0.0009608600000000 ] - [ -0.0018163300000000, 0.0017765300000000, 0.0008571500000000 ] - [ 0.0012252300000000, 0.0024821100000000, -0.0017459100000000 ] - [ 0.0143442500000000, 0.0142235400000000, 0.0085686100000000 ] - [ 0.0001663100000000, -0.0006509100000000, 0.0023246400000000 ] - [ -0.0113120100000000, -0.0007397800000000, 0.0129764300000000 ] - [ -0.0019891100000000, 0.0067199000000000, -0.0014260000000000 ] - [ 0.0001109100000000, 0.0024577900000000, -0.0028744700000000 ] - [ 0.0004761000000000, 0.0024547400000000, -0.0011385000000000 ] - [ 0.0002818500000000, -0.0068129800000000, 0.0040138400000000 ] - [ -0.0069532700000000, 0.0290177500000000, -0.0009069200000000 ] - [ 0.0026780400000000, -0.0052065000000000, 0.0013859800000000 ] - [ 0.0012318100000000, 0.0049637800000000, -0.0019689300000000 ] - [ -0.0357743600000000, 0.1778015300000000, 0.0939070300000000 ] - [ 0.0049813100000000, -0.0125731700000000, 0.0023646700000000 ] - [ -0.0004076200000000, -0.0036459100000000, -0.0002687000000000 ] - [ 0.0003341200000000, 0.0031504000000000, 0.0002792700000000 ] - [ -0.0040294700000000, -0.0115173900000000, -0.0013572100000000 ]- atom: 15 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0064288500000000, -0.0041279800000000, 0.0073814700000000 ] - [ -0.0006983900000000, 0.0013330300000000, -0.0027396700000000 ] - [ -0.0003528500000000, 0.0005881500000000, 0.0026586900000000 ] - [ -0.0041639700000000, -0.0000512100000000, 0.0053272600000000 ] - [ -0.0133218300000000, -0.0613024200000000, -0.0622487800000000 ] - [ 0.0025166900000000, 0.0105460700000000, -0.0113735300000000 ] - [ 0.0019908700000000, 0.0030200100000000, -0.0003363600000000 ] - [ -0.0002340700000000, -0.0010160500000000, 0.0019426400000000 ] - [ -0.0006924500000000, -0.0040571700000000, -0.0016127900000000 ] - [ 0.0000384700000000, 0.0014631200000000, 0.0003914500000000 ] - [ 0.0004779700000000, -0.0009184900000000, 0.0010449000000000 ] - [ -0.0014362400000000, 0.0030579400000000, 0.0010551900000000 ] - [ 0.0034555400000000, -0.0020785800000000, -0.0032258200000000 ] - [ -0.0003963400000000, 0.0007399800000000, 0.0003612500000000 ] - [ -0.0245525100000000, 0.2859100300000000, 0.2078795400000000 ] - [ -0.0000065100000000, -0.0003598200000000, 0.0022275600000000 ] - [ -0.0001637300000000, -0.0012283100000000, -0.0007565600000000 ] - [ 0.0003520400000000, -0.0025448800000000, -0.0002874400000000 ] - [ 0.0088682800000000, -0.0138736600000000, -0.0114480100000000 ] - [ 0.0003369900000000, 0.0018170600000000, -0.0032662200000000 ] - [ -0.0111020500000000, -0.0089229700000000, -0.0210174300000000 ] - [ -0.0030186900000000, -0.0069677700000000, 0.0020092900000000 ] - [ -0.0011546300000000, 0.0028480700000000, -0.0002820800000000 ] - [ 0.0019645000000000, -0.0028237500000000, -0.0013347400000000 ] - [ 0.0021252800000000, -0.0023665600000000, 0.0011540000000000 ] - [ -0.0021495500000000, -0.0016028200000000, -0.0013256800000000 ] - [ 0.0002143200000000, 0.0009239200000000, -0.0012537500000000 ] - [ -0.0001047000000000, -0.0018623400000000, 0.0012743700000000 ] - [ 0.0000102500000000, 0.0008051600000000, 0.0013082700000000 ] - [ -0.0000694200000000, -0.0017724900000000, -0.0016927700000000 ] - [ -0.0018889500000000, -0.0018554200000000, -0.0021406300000000 ] - [ 0.0012764100000000, 0.0019623300000000, -0.0008109100000000 ] - [ 0.0013353400000000, -0.0015552600000000, -0.0010671400000000 ] - [ -0.0009991100000000, -0.0027514300000000, 0.0013408400000000 ] - [ -0.0141706900000000, -0.0143471100000000, -0.0085922500000000 ] - [ -0.0000440600000000, 0.0006858200000000, -0.0025902800000000 ] - [ 0.0115698300000000, 0.0006694700000000, -0.0127319100000000 ] - [ 0.0022415900000000, -0.0065398200000000, 0.0013764700000000 ] - [ 0.0006549300000000, -0.0032270300000000, 0.0036594700000000 ] - [ 0.0002912300000000, -0.0016872500000000, 0.0003692800000000 ] - [ -0.0005093800000000, 0.0072649900000000, -0.0041130800000000 ] - [ 0.0065521800000000, -0.0289709800000000, 0.0011732800000000 ] - [ -0.0026741800000000, 0.0051924100000000, -0.0014085500000000 ] - [ -0.0012039900000000, -0.0048757300000000, 0.0023094800000000 ] - [ 0.0332946700000000, -0.1696899300000000, -0.0875534500000000 ] - [ -0.0046231800000000, 0.0125596700000000, -0.0023599000000000 ] - [ 0.0004062000000000, 0.0032786000000000, 0.0002636500000000 ] - [ -0.0003278000000000, -0.0027770400000000, -0.0002850000000000 ] - [ 0.0036568300000000, 0.0114885000000000, 0.0013463800000000 ]- atom: 15 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0049843600000000, 0.0025885500000000, -0.0109742900000000 ] - [ -0.0000375400000000, -0.0000751600000000, 0.0026668000000000 ] - [ 0.0003221100000000, -0.0002431500000000, -0.0027729100000000 ] - [ 0.0037451200000000, -0.0008860700000000, -0.0102613600000000 ] - [ 0.0212740400000000, 0.0592230300000000, 0.1084724000000000 ] - [ -0.0008544600000000, -0.0007314400000000, 0.0031973900000000 ] - [ -0.0003415600000000, -0.0023117000000000, 0.0013629200000000 ] - [ 0.0014847200000000, 0.0001214300000000, -0.0025232300000000 ] - [ 0.0002548800000000, 0.0007722500000000, 0.0048755600000000 ] - [ 0.0000788500000000, -0.0002282100000000, -0.0015409900000000 ] - [ -0.0009720500000000, -0.0007515000000000, -0.0025293200000000 ] - [ 0.0004498200000000, -0.0013566100000000, 0.0010687500000000 ] - [ 0.0019357400000000, 0.0028185000000000, 0.0026876300000000 ] - [ -0.0004895300000000, -0.0003025900000000, -0.0007962100000000 ] - [ 0.0030529900000000, -0.2094371600000000, -0.2573967000000000 ] - [ 0.0000088900000000, -0.0026016100000000, 0.0011741700000000 ] - [ 0.0001550800000000, 0.0000947700000000, 0.0018726200000000 ] - [ -0.0003629300000000, 0.0010804300000000, 0.0010127800000000 ] - [ -0.0082655100000000, 0.0141373100000000, 0.0047507100000000 ] - [ -0.0031921200000000, -0.0019581700000000, 0.0067482900000000 ] - [ 0.0118676600000000, 0.0207565800000000, 0.0170535000000000 ] - [ -0.0000787900000000, 0.0029360000000000, -0.0016017900000000 ] - [ 0.0024851300000000, -0.0019407700000000, 0.0016478400000000 ] - [ -0.0024793800000000, 0.0015600500000000, 0.0019147900000000 ] - [ -0.0019425500000000, 0.0007551700000000, -0.0032165100000000 ] - [ 0.0022293500000000, 0.0016899500000000, 0.0023275000000000 ] - [ -0.0001957800000000, -0.0014452800000000, 0.0019247700000000 ] - [ 0.0001571800000000, 0.0014584500000000, -0.0009704400000000 ] - [ 0.0000110200000000, -0.0012623100000000, -0.0008482000000000 ] - [ 0.0000671800000000, 0.0017446900000000, 0.0017759700000000 ] - [ 0.0016913800000000, 0.0010689600000000, 0.0019790900000000 ] - [ -0.0013937700000000, -0.0017248700000000, 0.0021232300000000 ] - [ -0.0023246300000000, 0.0024818200000000, 0.0014783500000000 ] - [ 0.0017271600000000, 0.0010713700000000, -0.0022926100000000 ] - [ 0.0086362700000000, 0.0097869700000000, 0.0003615800000000 ] - [ 0.0025230300000000, -0.0018745900000000, 0.0064190000000000 ] - [ -0.0214879300000000, 0.0146482400000000, 0.0178104900000000 ] - [ 0.0002722300000000, 0.0022250300000000, -0.0001797100000000 ] - [ 0.0005350500000000, -0.0029032100000000, 0.0022296500000000 ] - [ 0.0002901600000000, -0.0001268300000000, 0.0012925700000000 ] - [ 0.0034663100000000, -0.0038294600000000, 0.0216209400000000 ] - [ -0.0001580400000000, 0.0007198900000000, -0.0093957700000000 ] - [ -0.0017018700000000, 0.0008756300000000, -0.0039532200000000 ] - [ 0.0024992700000000, 0.0113036800000000, -0.0121003000000000 ] - [ -0.0212189600000000, 0.0932589200000000, 0.0998548900000000 ] - [ 0.0064221300000000, -0.0077186900000000, 0.0036305500000000 ] - [ -0.0002991500000000, -0.0032940500000000, -0.0005383700000000 ] - [ -0.0005125800000000, 0.0033094600000000, -0.0010817900000000 ] - [ -0.0043492500000000, -0.0054837200000000, -0.0003610200000000 ]- atom: 15 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0052570300000000, -0.0025976000000000, 0.0109829500000000 ] - [ 0.0000340600000000, 0.0000719000000000, -0.0029345600000000 ] - [ -0.0003201100000000, 0.0002363500000000, 0.0030457500000000 ] - [ -0.0040325200000000, 0.0008783200000000, 0.0102738000000000 ] - [ -0.0227419200000000, -0.0633799300000000, -0.1136100800000000 ] - [ 0.0008855400000000, 0.0004976200000000, -0.0033022900000000 ] - [ 0.0007822300000000, 0.0018887800000000, -0.0017795800000000 ] - [ -0.0010658200000000, 0.0003089300000000, 0.0029489300000000 ] - [ -0.0004133700000000, -0.0011235300000000, -0.0045618100000000 ] - [ -0.0003367200000000, 0.0004848900000000, 0.0012734400000000 ] - [ 0.0012439900000000, 0.0004994100000000, 0.0022714100000000 ] - [ -0.0001935800000000, 0.0016271500000000, -0.0007961600000000 ] - [ -0.0023796600000000, -0.0024165000000000, -0.0030942400000000 ] - [ 0.0000685900000000, -0.0001288800000000, 0.0012141300000000 ] - [ -0.0004537300000000, 0.2104360400000000, 0.2615676700000000 ] - [ 0.0002025000000000, 0.0021410200000000, -0.0013938800000000 ] - [ -0.0008895200000000, -0.0008416400000000, -0.0026154500000000 ] - [ -0.0004013800000000, -0.0003242600000000, -0.0002615900000000 ] - [ 0.0080876900000000, -0.0144719500000000, -0.0047900400000000 ] - [ 0.0031002300000000, 0.0018992100000000, -0.0070314800000000 ] - [ -0.0119093400000000, -0.0204487500000000, -0.0167297800000000 ] - [ -0.0001837600000000, -0.0027569400000000, 0.0016146600000000 ] - [ -0.0020092700000000, 0.0016976100000000, -0.0018957600000000 ] - [ 0.0022421000000000, -0.0017861600000000, -0.0014125100000000 ] - [ 0.0016953100000000, -0.0005248400000000, 0.0027405200000000 ] - [ -0.0017974400000000, -0.0014443200000000, -0.0020613900000000 ] - [ 0.0001396600000000, 0.0011789500000000, -0.0020370100000000 ] - [ -0.0001807800000000, -0.0012032100000000, 0.0011397700000000 ] - [ 0.0000380700000000, 0.0010069300000000, 0.0009941000000000 ] - [ -0.0000562600000000, -0.0014956400000000, -0.0019821900000000 ] - [ -0.0014401700000000, -0.0008810200000000, -0.0014774700000000 ] - [ 0.0008492600000000, 0.0014913000000000, -0.0019851800000000 ] - [ 0.0018333100000000, -0.0022449600000000, -0.0016903400000000 ] - [ -0.0014893000000000, -0.0013540600000000, 0.0018863400000000 ] - [ -0.0083795400000000, -0.0099104700000000, -0.0002571400000000 ] - [ -0.0024204800000000, 0.0019483000000000, -0.0067137500000000 ] - [ 0.0215177400000000, -0.0144414200000000, -0.0175146000000000 ] - [ -0.0000008600000000, -0.0020739800000000, 0.0001604300000000 ] - [ 0.0002393700000000, 0.0021196000000000, -0.0014602500000000 ] - [ 0.0004812400000000, 0.0008961900000000, -0.0020723900000000 ] - [ -0.0037815200000000, 0.0042924200000000, -0.0221143700000000 ] - [ -0.0000604800000000, -0.0013527300000000, 0.0096191100000000 ] - [ 0.0017077000000000, -0.0008655500000000, 0.0039663500000000 ] - [ -0.0025073500000000, -0.0113930700000000, 0.0125168600000000 ] - [ 0.0203053400000000, -0.0893737000000000, -0.0989627900000000 ] - [ -0.0060610800000000, 0.0077507700000000, -0.0036514800000000 ] - [ 0.0003057100000000, 0.0029179100000000, 0.0005410800000000 ] - [ 0.0005235200000000, -0.0029223800000000, 0.0010821700000000 ] - [ 0.0039658000000000, 0.0054878800000000, 0.0003500900000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0011542200000000, -0.0030536100000000, 0.0007235700000000 ] - [ -0.0030293000000000, 0.0006585500000000, 0.0004466700000000 ] - [ -0.0058384200000000, 0.0021057900000000, -0.0011943800000000 ] - [ -0.0012268400000000, -0.0009459700000000, 0.0001525200000000 ] - [ 0.0027151500000000, -0.0001316300000000, -0.0016054400000000 ] - [ 0.0017468800000000, -0.0001136600000000, 0.0002474500000000 ] - [ 0.0005478900000000, -0.0000987000000000, -0.0001911600000000 ] - [ 0.0092877800000000, 0.0087854600000000, 0.0088196400000000 ] - [ 0.0014320000000000, -0.0008833300000000, 0.0037134500000000 ] - [ 0.0013874400000000, 0.0037661400000000, -0.0008229500000000 ] - [ -0.0018505200000000, 0.0020351800000000, 0.0019298200000000 ] - [ -0.0005255500000000, -0.0017670000000000, -0.0017290400000000 ] - [ -0.0022619100000000, 0.0025165500000000, -0.0018117500000000 ] - [ -0.0022027500000000, -0.0019189700000000, 0.0024569700000000 ] - [ -0.0009551600000000, 0.0000732900000000, 0.0006490300000000 ] - [ -0.0009912600000000, 0.0004935500000000, -0.0001536400000000 ] - [ -0.2069118400000000, -0.1433769000000000, -0.1433752300000000 ] - [ -0.0184583700000000, -0.0091147800000000, -0.0090780900000000 ] - [ -0.0015037900000000, 0.0002185400000000, 0.0023417800000000 ] - [ -0.0018614900000000, 0.0022935600000000, 0.0005332300000000 ] - [ -0.0013595500000000, 0.0004956400000000, -0.0006682300000000 ] - [ -0.0014608100000000, -0.0008652200000000, 0.0006595300000000 ] - [ 0.0030704600000000, 0.0023937700000000, -0.0011224200000000 ] - [ 0.0017160900000000, -0.0010393900000000, 0.0035232500000000 ] - [ 0.0004895200000000, -0.0001991900000000, 0.0004279800000000 ] - [ 0.0010934600000000, 0.0005937700000000, -0.0002293500000000 ] - [ 0.0053438000000000, 0.0006056000000000, -0.0002015600000000 ] - [ 0.0012677500000000, -0.0003447100000000, -0.0001735300000000 ] - [ 0.0027146600000000, -0.0008040600000000, -0.0012437900000000 ] - [ 0.0025704200000000, -0.0008303000000000, -0.0005542700000000 ] - [ 0.0023748500000000, -0.0002188700000000, 0.0006439600000000 ] - [ 0.0026667300000000, 0.0005721300000000, -0.0002871200000000 ] - [ 0.0018170000000000, 0.0006289500000000, -0.0001514900000000 ] - [ 0.0018049300000000, -0.0001443300000000, 0.0005418200000000 ] - [ -0.0003204000000000, -0.0004729800000000, 0.0012829200000000 ] - [ -0.0007714300000000, 0.0013590800000000, -0.0007569400000000 ] - [ -0.0002976900000000, -0.0005149900000000, 0.0003968800000000 ] - [ -0.0001492200000000, 0.0002587500000000, -0.0005100500000000 ] - [ 0.0167230100000000, 0.0092077400000000, 0.0328881300000000 ] - [ 0.0166842100000000, 0.0328942100000000, 0.0092344300000000 ] - [ -0.0015622400000000, 0.0004898400000000, 0.0000194900000000 ] - [ -0.0008254200000000, -0.0001357200000000, 0.0002235500000000 ] - [ 0.1798646900000000, 0.0955691600000000, 0.0955255600000000 ] - [ 0.0033571700000000, -0.0018015000000000, -0.0002779500000000 ] - [ 0.0019505700000000, 0.0003167000000000, -0.0001244000000000 ] - [ 0.0016947400000000, 0.0008993300000000, -0.0035841500000000 ] - [ -0.0033341400000000, 0.0005567000000000, 0.0005301700000000 ] - [ -0.0066979400000000, -0.0011143700000000, 0.0028900300000000 ] - [ -0.0010793800000000, 0.0001022100000000, -0.0009549200000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0008676300000000, 0.0030305500000000, -0.0007229300000000 ] - [ 0.0030267200000000, -0.0006522800000000, -0.0007025600000000 ] - [ 0.0058189300000000, -0.0021110500000000, 0.0014470300000000 ] - [ 0.0009436400000000, 0.0009348500000000, -0.0001642100000000 ] - [ -0.0027003200000000, 0.0003981000000000, 0.0016165500000000 ] - [ -0.0017427200000000, -0.0001496600000000, -0.0002760500000000 ] - [ -0.0000960100000000, -0.0003414800000000, -0.0002453500000000 ] - [ -0.0086866200000000, -0.0080118700000000, -0.0080501800000000 ] - [ -0.0016732800000000, 0.0006260000000000, -0.0034513900000000 ] - [ -0.0016295200000000, -0.0035083600000000, 0.0005641200000000 ] - [ 0.0020751000000000, -0.0022907500000000, -0.0021868600000000 ] - [ 0.0007698100000000, 0.0020271000000000, 0.0019887200000000 ] - [ 0.0018403700000000, -0.0021022900000000, 0.0013895900000000 ] - [ 0.0017787000000000, 0.0014910600000000, -0.0020393400000000 ] - [ 0.0011605400000000, 0.0004392400000000, -0.0003900600000000 ] - [ 0.0012176100000000, -0.0009644700000000, -0.0000887800000000 ] - [ 0.2098565800000000, 0.1479179400000000, 0.1479176400000000 ] - [ 0.0177825000000000, 0.0101705500000000, 0.0101351400000000 ] - [ 0.0012503900000000, -0.0004143900000000, -0.0023486000000000 ] - [ 0.0017176700000000, -0.0023433600000000, -0.0007858400000000 ] - [ 0.0011730300000000, -0.0004596200000000, 0.0009099800000000 ] - [ 0.0012061700000000, 0.0010527000000000, -0.0006321900000000 ] - [ -0.0026047600000000, -0.0026190300000000, 0.0008618000000000 ] - [ -0.0019668500000000, 0.0007923600000000, -0.0030177100000000 ] - [ -0.0007572500000000, 0.0004349000000000, -0.0008985300000000 ] - [ -0.0006503200000000, -0.0003360700000000, 0.0004745100000000 ] - [ -0.0053586500000000, -0.0008469400000000, 0.0000738500000000 ] - [ -0.0012951000000000, 0.0005865900000000, 0.0003536900000000 ] - [ -0.0026643000000000, 0.0005548800000000, 0.0013991000000000 ] - [ -0.0025443400000000, 0.0010672300000000, 0.0003550100000000 ] - [ -0.0021122400000000, 0.0004305400000000, -0.0001657100000000 ] - [ -0.0031599600000000, -0.0008079600000000, 0.0004701100000000 ] - [ -0.0022947100000000, -0.0003855800000000, -0.0000781100000000 ] - [ -0.0015578100000000, -0.0001272400000000, -0.0009702800000000 ] - [ 0.0005857000000000, 0.0003292400000000, -0.0012454900000000 ] - [ 0.0009146000000000, -0.0013215000000000, 0.0004970200000000 ] - [ 0.0005397600000000, 0.0005268300000000, -0.0001509800000000 ] - [ 0.0004094400000000, -0.0000813200000000, 0.0004811200000000 ] - [ -0.0162691000000000, -0.0100412100000000, -0.0329035800000000 ] - [ -0.0162269400000000, -0.0329079400000000, -0.0100736800000000 ] - [ 0.0013129400000000, -0.0000426200000000, -0.0002665300000000 ] - [ 0.0005786800000000, -0.0003005800000000, 0.0000339600000000 ] - [ -0.1832192300000000, -0.1006675700000000, -0.1006221200000000 ] - [ -0.0033468200000000, 0.0018146500000000, 0.0006493900000000 ] - [ -0.0019575100000000, -0.0003542200000000, -0.0002383500000000 ] - [ -0.0013113300000000, -0.0008917900000000, 0.0035591700000000 ] - [ 0.0033448000000000, -0.0009137700000000, -0.0005215500000000 ] - [ 0.0066847300000000, 0.0014750400000000, -0.0028867200000000 ] - [ 0.0007049300000000, -0.0001054300000000, 0.0009461600000000 ]- atom: 19 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0028289200000000, 0.0000495500000000, 0.0000676200000000 ] - [ -0.0104166700000000, 0.0009851600000000, -0.0040489700000000 ] - [ -0.0113648800000000, -0.0026303600000000, 0.0055134600000000 ] - [ -0.0029510800000000, 0.0001783800000000, -0.0003458600000000 ] - [ 0.1078340600000000, -0.0621419300000000, -0.0215163600000000 ] - [ 0.0036398400000000, 0.0008513100000000, 0.0008823600000000 ] - [ 0.0015824300000000, 0.0012801200000000, -0.0008912400000000 ] - [ 0.0055213800000000, -0.0006971100000000, -0.0009912800000000 ] - [ 0.0031252300000000, -0.0015742700000000, -0.0007151000000000 ] - [ 0.0020256100000000, 0.0014578200000000, 0.0009263000000000 ] - [ -0.0020023100000000, -0.0005763200000000, -0.0021049300000000 ] - [ -0.0005351300000000, 0.0001652000000000, 0.0005496800000000 ] - [ -0.0018909800000000, 0.0002372800000000, 0.0017155800000000 ] - [ -0.0012722300000000, 0.0000449100000000, -0.0002176800000000 ] - [ 0.0000540600000000, -0.0086853800000000, -0.0080399600000000 ] - [ -0.0015325600000000, -0.0031377100000000, -0.0001639300000000 ] - [ -0.0017458700000000, 0.0002879500000000, 0.0003616800000000 ] - [ -0.0017221800000000, 0.0010087500000000, 0.0010632500000000 ] - [ -0.2585084500000000, 0.2163951300000000, -0.0027804700000000 ] - [ -0.0029446400000000, -0.0006131700000000, 0.0017242500000000 ] - [ -0.0020160200000000, -0.0011548600000000, -0.0013923700000000 ] - [ -0.0097519500000000, -0.0014587900000000, 0.0002657800000000 ] - [ -0.0006995800000000, 0.0010197100000000, -0.0001485900000000 ] - [ 0.0175830400000000, -0.0210573200000000, -0.0126551100000000 ] - [ 0.0167905200000000, -0.0141032500000000, 0.0211298900000000 ] - [ -0.0008311900000000, -0.0011962100000000, -0.0001028500000000 ] - [ 0.0016794000000000, 0.0017296200000000, -0.0025002500000000 ] - [ 0.0015594800000000, -0.0022098700000000, 0.0022546200000000 ] - [ 0.0021128000000000, 0.0013883200000000, 0.0011876600000000 ] - [ 0.0023053600000000, -0.0014015700000000, -0.0022024800000000 ] - [ 0.0069992900000000, 0.0020203000000000, 0.0033747200000000 ] - [ 0.0017080400000000, 0.0012111800000000, 0.0002376700000000 ] - [ 0.0016531900000000, -0.0015054700000000, -0.0002201700000000 ] - [ 0.0066693800000000, 0.0018790900000000, -0.0026570300000000 ] - [ 0.0231480800000000, 0.0045860800000000, -0.0042835000000000 ] - [ 0.0015354800000000, -0.0016627500000000, 0.0021908100000000 ] - [ 0.0016759800000000, -0.0008609100000000, -0.0014030000000000 ] - [ 0.0010569700000000, 0.0025294000000000, 0.0001836000000000 ] - [ -0.0000624500000000, 0.0003943700000000, -0.0005534200000000 ] - [ 0.0001147700000000, 0.0006638200000000, 0.0000683700000000 ] - [ 0.0042655000000000, -0.0139735800000000, 0.0083627600000000 ] - [ -0.0005094100000000, -0.0023304000000000, -0.0000241800000000 ] - [ 0.0017302700000000, -0.0016305600000000, -0.0004561700000000 ] - [ 0.0037882500000000, 0.0076686200000000, -0.0058713300000000 ] - [ -0.0002099500000000, 0.0051473800000000, 0.0036449600000000 ] - [ 0.1020865400000000, -0.0968125200000000, 0.0224136700000000 ] - [ -0.0005327100000000, 0.0029501000000000, 0.0004546400000000 ] - [ -0.0010610000000000, -0.0029579300000000, 0.0005537800000000 ] - [ -0.0125126500000000, -0.0117573000000000, -0.0028409100000000 ]- atom: 19 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0025482100000000, -0.0000534200000000, -0.0000700300000000 ] - [ 0.0104334600000000, -0.0009909000000000, 0.0037860500000000 ] - [ 0.0113812400000000, 0.0026239600000000, -0.0052325600000000 ] - [ 0.0026702300000000, -0.0001916100000000, 0.0003385600000000 ] - [ -0.1126976800000000, 0.0668966100000000, 0.0229918600000000 ] - [ -0.0037285200000000, -0.0011566300000000, -0.0009197500000000 ] - [ -0.0011409300000000, -0.0017161900000000, 0.0004777500000000 ] - [ -0.0051119800000000, 0.0011418600000000, 0.0013709100000000 ] - [ -0.0033773900000000, 0.0013183600000000, 0.0009990300000000 ] - [ -0.0022745300000000, -0.0012098400000000, -0.0012001500000000 ] - [ 0.0022697600000000, 0.0003152100000000, 0.0018580900000000 ] - [ 0.0007943600000000, 0.0001015800000000, -0.0002899200000000 ] - [ 0.0014672500000000, 0.0001748900000000, -0.0021535100000000 ] - [ 0.0008439900000000, -0.0004752600000000, 0.0006427400000000 ] - [ 0.0001589700000000, 0.0092226300000000, 0.0083187400000000 ] - [ 0.0017512300000000, 0.0026815100000000, -0.0000641300000000 ] - [ 0.0010189400000000, -0.0010294400000000, -0.0010878600000000 ] - [ 0.0009637500000000, -0.0002509900000000, -0.0003076000000000 ] - [ 0.2619554700000000, -0.2168716700000000, 0.0002034700000000 ] - [ 0.0028547500000000, 0.0005314300000000, -0.0020047200000000 ] - [ 0.0018373700000000, 0.0011850900000000, 0.0016434700000000 ] - [ 0.0094878200000000, 0.0018704000000000, -0.0003055100000000 ] - [ 0.0011524100000000, -0.0012620500000000, -0.0000955000000000 ] - [ -0.0177460600000000, 0.0205380100000000, 0.0129986700000000 ] - [ -0.0170053000000000, 0.0141631000000000, -0.0213814100000000 ] - [ 0.0012646700000000, 0.0014404900000000, 0.0003502300000000 ] - [ -0.0017530600000000, -0.0019989000000000, 0.0023894500000000 ] - [ -0.0015880800000000, 0.0024581300000000, -0.0020717500000000 ] - [ -0.0020624800000000, -0.0016463000000000, -0.0010362800000000 ] - [ -0.0022853900000000, 0.0016481800000000, 0.0019938800000000 ] - [ -0.0067667800000000, -0.0018374600000000, -0.0029097500000000 ] - [ -0.0022475500000000, -0.0014514600000000, -0.0001015800000000 ] - [ -0.0021426800000000, 0.0017421600000000, 0.0000163000000000 ] - [ -0.0064539000000000, -0.0021744600000000, 0.0022710900000000 ] - [ -0.0231625800000000, -0.0047112100000000, 0.0044397100000000 ] - [ -0.0014223200000000, 0.0017337700000000, -0.0024756600000000 ] - [ -0.0013860800000000, 0.0009022800000000, 0.0016496900000000 ] - [ -0.0007640700000000, -0.0023903600000000, -0.0002200300000000 ] - [ 0.0008403500000000, -0.0011658000000000, 0.0013282600000000 ] - [ 0.0006768600000000, 0.0001182600000000, -0.0008589800000000 ] - [ -0.0045473500000000, 0.0145385600000000, -0.0086626300000000 ] - [ 0.0002777400000000, 0.0019123400000000, 0.0002568400000000 ] - [ -0.0017526400000000, 0.0016267200000000, 0.0004498200000000 ] - [ -0.0038021000000000, -0.0077002000000000, 0.0062605600000000 ] - [ 0.0002064000000000, -0.0051725500000000, -0.0039999100000000 ] - [ -0.1003375400000000, 0.0927095600000000, -0.0214187200000000 ] - [ 0.0005434500000000, -0.0033203500000000, -0.0004538000000000 ] - [ 0.0010795100000000, 0.0033368400000000, -0.0005588800000000 ] - [ 0.0121752400000000, 0.0118451400000000, 0.0028454600000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0025109500000000, -0.0013101200000000, 0.0007091600000000 ] - [ 0.0051272800000000, 0.0002379600000000, 0.0035991200000000 ] - [ 0.0074760400000000, 0.0043313000000000, -0.0059816800000000 ] - [ 0.0024320800000000, -0.0005774800000000, 0.0004521300000000 ] - [ -0.0645687200000000, 0.0644542300000000, 0.0142644700000000 ] - [ -0.0114874100000000, -0.0109152100000000, -0.0027379200000000 ] - [ 0.0001615600000000, -0.0020504900000000, 0.0024357800000000 ] - [ -0.0009986800000000, 0.0053659000000000, 0.0003026400000000 ] - [ -0.0016681400000000, 0.0029215000000000, -0.0017773300000000 ] - [ -0.0010433000000000, -0.0020223900000000, -0.0025172400000000 ] - [ 0.0015141900000000, 0.0015258800000000, 0.0007779800000000 ] - [ 0.0002236500000000, -0.0004604600000000, 0.0005296400000000 ] - [ 0.0010394100000000, 0.0012945700000000, -0.0008192800000000 ] - [ 0.0002439900000000, -0.0011610300000000, -0.0001837400000000 ] - [ -0.0083108800000000, 0.0140368400000000, 0.0144837800000000 ] - [ 0.0020782500000000, 0.0068051500000000, 0.0027117900000000 ] - [ -0.0000646600000000, -0.0021877300000000, -0.0005300800000000 ] - [ 0.0005686700000000, -0.0004311800000000, -0.0009176900000000 ] - [ 0.2144549600000000, -0.2920377700000000, 0.0258660100000000 ] - [ 0.0014297900000000, 0.0023554500000000, -0.0025676200000000 ] - [ 0.0013808600000000, 0.0026345700000000, 0.0012233800000000 ] - [ 0.0015610200000000, 0.0297948600000000, -0.0076479700000000 ] - [ 0.0014708100000000, -0.0010540800000000, -0.0001791000000000 ] - [ -0.0215038800000000, 0.0084468000000000, 0.0116216200000000 ] - [ -0.0120361400000000, -0.0009439600000000, -0.0113553400000000 ] - [ 0.0014424000000000, 0.0021122000000000, 0.0002474500000000 ] - [ -0.0001720700000000, -0.0030105600000000, 0.0014215700000000 ] - [ -0.0008797000000000, 0.0015951700000000, -0.0015029200000000 ] - [ -0.0008524800000000, -0.0020394400000000, -0.0014043600000000 ] - [ -0.0014865500000000, 0.0016383300000000, 0.0023020400000000 ] - [ -0.0030052600000000, -0.0018071300000000, -0.0001220900000000 ] - [ -0.0014779800000000, -0.0011841700000000, -0.0002044300000000 ] - [ -0.0018616600000000, 0.0020095600000000, -0.0000774700000000 ] - [ -0.0023439300000000, -0.0010899100000000, -0.0001049900000000 ] - [ -0.0044512600000000, -0.0075055300000000, 0.0006049700000000 ] - [ -0.0015317200000000, 0.0028524200000000, -0.0022848700000000 ] - [ -0.0022729200000000, 0.0019674500000000, 0.0022087300000000 ] - [ 0.0025571400000000, -0.0001657300000000, 0.0001581000000000 ] - [ 0.0008041600000000, -0.0016507800000000, 0.0008355300000000 ] - [ 0.0005638400000000, -0.0000383300000000, -0.0001248500000000 ] - [ -0.0116693500000000, 0.0145487600000000, -0.0100061200000000 ] - [ 0.0012872500000000, 0.0064032300000000, -0.0020228400000000 ] - [ -0.0012024200000000, 0.0024180700000000, 0.0003261500000000 ] - [ -0.0023998700000000, -0.0128509600000000, 0.0053605900000000 ] - [ 0.0015078400000000, -0.0116277100000000, -0.0041346700000000 ] - [ -0.0915848500000000, 0.1733923800000000, -0.0344168600000000 ] - [ 0.0002077500000000, -0.0035641500000000, -0.0004672800000000 ] - [ -0.0002891300000000, 0.0030624700000000, 0.0003376800000000 ] - [ 0.0021409900000000, 0.0054812700000000, 0.0013084200000000 ]- atom: 19 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0027810100000000, 0.0013125000000000, -0.0007127200000000 ] - [ -0.0051134100000000, -0.0002421500000000, -0.0038480000000000 ] - [ -0.0074868000000000, -0.0043509100000000, 0.0062586000000000 ] - [ -0.0027024500000000, 0.0005727200000000, -0.0004578400000000 ] - [ 0.0616492700000000, -0.0630611800000000, -0.0136183100000000 ] - [ 0.0115829200000000, 0.0106634700000000, 0.0027499600000000 ] - [ 0.0002575500000000, 0.0016202800000000, -0.0028720000000000 ] - [ 0.0014468900000000, -0.0049376500000000, 0.0000467700000000 ] - [ 0.0014145400000000, -0.0031754100000000, 0.0020691300000000 ] - [ 0.0007917500000000, 0.0022743800000000, 0.0022692600000000 ] - [ -0.0012508000000000, -0.0017817500000000, -0.0010516000000000 ] - [ 0.0000479800000000, 0.0007205300000000, -0.0002679900000000 ] - [ -0.0014562500000000, -0.0008754100000000, 0.0004094800000000 ] - [ -0.0006583800000000, 0.0007334200000000, 0.0005999300000000 ] - [ 0.0084213800000000, -0.0134864000000000, -0.0141299500000000 ] - [ -0.0018820700000000, -0.0073168300000000, -0.0029750000000000 ] - [ -0.0006945900000000, 0.0014301100000000, -0.0002155200000000 ] - [ -0.0013376700000000, 0.0012104100000000, 0.0016914100000000 ] - [ -0.2188663600000000, 0.2991871100000000, -0.0291301900000000 ] - [ -0.0015265800000000, -0.0024349200000000, 0.0022975800000000 ] - [ -0.0015661900000000, -0.0026224400000000, -0.0009758700000000 ] - [ -0.0017822400000000, -0.0301107900000000, 0.0078243900000000 ] - [ -0.0010024300000000, 0.0008040300000000, -0.0000733400000000 ] - [ 0.0215103700000000, -0.0087390900000000, -0.0112456700000000 ] - [ 0.0117718100000000, 0.0012745300000000, 0.0108494000000000 ] - [ -0.0009904700000000, -0.0018655000000000, 0.0000055300000000 ] - [ 0.0001069300000000, 0.0027552700000000, -0.0015303000000000 ] - [ 0.0008632700000000, -0.0013381200000000, 0.0016761500000000 ] - [ 0.0008982900000000, 0.0017873100000000, 0.0015493900000000 ] - [ 0.0015041500000000, -0.0013959400000000, -0.0025100300000000 ] - [ 0.0032797000000000, 0.0020223000000000, 0.0006434600000000 ] - [ 0.0009168700000000, 0.0009361500000000, 0.0003508900000000 ] - [ 0.0013588300000000, -0.0017684900000000, -0.0001358800000000 ] - [ 0.0025898000000000, 0.0008246400000000, -0.0003110300000000 ] - [ 0.0048578900000000, 0.0073852400000000, -0.0005687200000000 ] - [ 0.0016399600000000, -0.0027921900000000, 0.0020097600000000 ] - [ 0.0025407200000000, -0.0019259100000000, -0.0019614700000000 ] - [ -0.0023231400000000, 0.0003723300000000, -0.0001817200000000 ] - [ -0.0000212000000000, 0.0008755100000000, -0.0000569500000000 ] - [ 0.0002294800000000, 0.0008373600000000, -0.0006683500000000 ] - [ 0.0112758000000000, -0.0140385400000000, 0.0097016000000000 ] - [ -0.0015618700000000, -0.0068588000000000, 0.0022731700000000 ] - [ 0.0011981600000000, -0.0024444100000000, -0.0003375700000000 ] - [ 0.0024139300000000, 0.0128590900000000, -0.0049651000000000 ] - [ -0.0015060000000000, 0.0116386100000000, 0.0037613700000000 ] - [ 0.0988336100000000, -0.1814706000000000, 0.0369745900000000 ] - [ -0.0002040400000000, 0.0031819100000000, 0.0004721300000000 ] - [ 0.0002989900000000, -0.0026681900000000, -0.0003389900000000 ] - [ -0.0025489200000000, -0.0055775800000000, -0.0013438800000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0003143300000000, 0.0005312800000000, -0.0027765300000000 ] - [ -0.0053724300000000, 0.0005335000000000, -0.0046300200000000 ] - [ 0.0048751200000000, 0.0005952300000000, -0.0023386900000000 ] - [ -0.0000665100000000, -0.0001337100000000, -0.0019442700000000 ] - [ -0.0217576800000000, 0.0141743000000000, 0.0237982300000000 ] - [ 0.0020956400000000, 0.0009234800000000, 0.0029221100000000 ] - [ 0.0004571900000000, 0.0005854200000000, -0.0011787700000000 ] - [ -0.0007387400000000, -0.0007608400000000, 0.0054735200000000 ] - [ -0.0008940400000000, -0.0013693700000000, -0.0058480100000000 ] - [ -0.0002738100000000, -0.0011956900000000, -0.0006954900000000 ] - [ -0.0010692300000000, -0.0001522400000000, -0.0006183000000000 ] - [ 0.0001321800000000, 0.0001241600000000, -0.0003641600000000 ] - [ 0.0002694800000000, 0.0003105400000000, -0.0008829500000000 ] - [ -0.0002709300000000, -0.0002464100000000, 0.0003499000000000 ] - [ -0.0056777500000000, 0.0117073100000000, 0.0049125100000000 ] - [ -0.0002821200000000, -0.0022605400000000, -0.0017262900000000 ] - [ 0.0019560700000000, 0.0019375800000000, 0.0049597500000000 ] - [ -0.0010318000000000, 0.0017119200000000, 0.0030644900000000 ] - [ -0.0018365100000000, 0.0272021100000000, -0.0729658400000000 ] - [ -0.0002035700000000, -0.0017393900000000, 0.0015974700000000 ] - [ 0.0007805300000000, 0.0007164800000000, 0.0022056400000000 ] - [ -0.0004025200000000, -0.0076164900000000, -0.0061255000000000 ] - [ 0.0002355500000000, -0.0001328100000000, 0.0015292700000000 ] - [ -0.0146479200000000, 0.0119331600000000, -0.0004400200000000 ] - [ 0.0205958000000000, -0.0119841600000000, 0.0087417700000000 ] - [ -0.0000247800000000, -0.0000445200000000, 0.0011509400000000 ] - [ -0.0017328000000000, -0.0007038900000000, 0.0023334700000000 ] - [ 0.0008353000000000, -0.0015785900000000, 0.0029188400000000 ] - [ 0.0007318100000000, 0.0010492800000000, 0.0027081100000000 ] - [ -0.0006415000000000, 0.0009992400000000, 0.0018390800000000 ] - [ -0.0018052100000000, -0.0002529600000000, -0.0016091000000000 ] - [ -0.0003742900000000, -0.0002857700000000, 0.0010894100000000 ] - [ -0.0001735700000000, 0.0000543400000000, 0.0007489400000000 ] - [ 0.0020397400000000, -0.0006154700000000, -0.0008841300000000 ] - [ -0.0042306500000000, -0.0006611800000000, -0.0040520900000000 ] - [ 0.0009382800000000, -0.0008200900000000, 0.0014460300000000 ] - [ -0.0013585100000000, 0.0006602200000000, 0.0024152500000000 ] - [ -0.0000679300000000, -0.0000702600000000, -0.0014757400000000 ] - [ 0.0016442400000000, -0.0008720500000000, 0.0029508400000000 ] - [ 0.0009028900000000, 0.0009348800000000, 0.0008671700000000 ] - [ 0.0055969000000000, -0.0083369200000000, 0.0001983600000000 ] - [ -0.0007217300000000, 0.0011813900000000, -0.0000522100000000 ] - [ -0.0030351700000000, -0.0033036800000000, -0.0062587600000000 ] - [ 0.0003444700000000, 0.0049405900000000, -0.0019782300000000 ] - [ 0.0006336300000000, -0.0043316300000000, -0.0042579900000000 ] - [ 0.0223812600000000, -0.0353273200000000, 0.0458199900000000 ] - [ -0.0002800500000000, 0.0000962200000000, -0.0027856000000000 ] - [ 0.0006891200000000, 0.0003931500000000, -0.0037580700000000 ] - [ 0.0005222000000000, 0.0015001900000000, 0.0036056400000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000385500000000, -0.0005439200000000, 0.0027710300000000 ] - [ 0.0053775200000000, -0.0005368400000000, 0.0043634700000000 ] - [ -0.0048397400000000, -0.0005840900000000, 0.0025843700000000 ] - [ -0.0002123400000000, 0.0001182100000000, 0.0019305400000000 ] - [ 0.0220237800000000, -0.0140595700000000, -0.0241925200000000 ] - [ -0.0021261200000000, -0.0012163200000000, -0.0029409200000000 ] - [ -0.0000298300000000, -0.0010104900000000, 0.0007661200000000 ] - [ 0.0013572200000000, 0.0014034500000000, -0.0055959800000000 ] - [ 0.0006282100000000, 0.0010989200000000, 0.0060846500000000 ] - [ 0.0000099100000000, 0.0014544000000000, 0.0004235600000000 ] - [ 0.0013405800000000, -0.0001129900000000, 0.0003523900000000 ] - [ 0.0001350100000000, 0.0001410400000000, 0.0006276300000000 ] - [ -0.0006852000000000, 0.0001040800000000, 0.0004652000000000 ] - [ -0.0001452700000000, -0.0001777000000000, 0.0000653300000000 ] - [ 0.0058120400000000, -0.0110824100000000, -0.0046337700000000 ] - [ 0.0004986000000000, 0.0017808300000000, 0.0014931300000000 ] - [ -0.0027201400000000, -0.0027091100000000, -0.0057444300000000 ] - [ 0.0002800600000000, -0.0009750800000000, -0.0023185900000000 ] - [ 0.0011270100000000, -0.0277452300000000, 0.0745169500000000 ] - [ 0.0000911900000000, 0.0016735600000000, -0.0018562800000000 ] - [ -0.0009675400000000, -0.0006979700000000, -0.0019598000000000 ] - [ 0.0001531800000000, 0.0078610900000000, 0.0060679000000000 ] - [ 0.0002370000000000, -0.0001066100000000, -0.0017751600000000 ] - [ 0.0144303000000000, -0.0121909200000000, 0.0009795300000000 ] - [ -0.0206180100000000, 0.0120879100000000, -0.0091661200000000 ] - [ 0.0004690200000000, 0.0002942900000000, -0.0008914300000000 ] - [ 0.0016794400000000, 0.0004321000000000, -0.0024383600000000 ] - [ -0.0008577500000000, 0.0018246600000000, -0.0027374400000000 ] - [ -0.0006766200000000, -0.0013014500000000, -0.0025644100000000 ] - [ 0.0006481800000000, -0.0007512600000000, -0.0020314100000000 ] - [ 0.0020480000000000, 0.0004529100000000, 0.0021013300000000 ] - [ -0.0001672500000000, 0.0000527900000000, -0.0009398700000000 ] - [ -0.0003228500000000, 0.0001822500000000, -0.0009565500000000 ] - [ -0.0017885600000000, 0.0003367900000000, 0.0004669200000000 ] - [ 0.0045201500000000, 0.0005400100000000, 0.0040880700000000 ] - [ -0.0008246100000000, 0.0008765400000000, -0.0017102900000000 ] - [ 0.0016259100000000, -0.0006192300000000, -0.0021643500000000 ] - [ 0.0003370900000000, 0.0002458500000000, 0.0014475400000000 ] - [ -0.0008898800000000, 0.0001036500000000, -0.0021877500000000 ] - [ -0.0001273400000000, -0.0001628100000000, -0.0016499400000000 ] - [ -0.0058673000000000, 0.0088147300000000, -0.0004212100000000 ] - [ 0.0004732700000000, -0.0016053400000000, 0.0002853300000000 ] - [ 0.0030546800000000, 0.0033275200000000, 0.0062666700000000 ] - [ -0.0003260500000000, -0.0049346700000000, 0.0023400800000000 ] - [ -0.0006321100000000, 0.0043047800000000, 0.0038881200000000 ] - [ -0.0221889200000000, 0.0356169300000000, -0.0464135800000000 ] - [ 0.0002847400000000, -0.0004770900000000, 0.0027777500000000 ] - [ -0.0006846300000000, -0.0000048100000000, 0.0037528000000000 ] - [ -0.0009054600000000, -0.0015234000000000, -0.0036162600000000 ]- atom: 43 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0007635100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0103554400000000, 0.0010538000000000, -0.0001630600000000 ] - [ 0.0103554400000000, -0.0010538000000000, 0.0001630600000000 ] - [ 0.0005970700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0056091200000000, 0.0001280700000000, 0.0052238800000000 ] - [ -0.0056091200000000, -0.0001280700000000, -0.0052238800000000 ] - [ 0.0057143000000000, -0.0057753400000000, -0.0055883500000000 ] - [ 0.0057143000000000, 0.0057753400000000, 0.0055883500000000 ] - [ -0.0010801900000000, 0.0076212800000000, -0.0074775400000000 ] - [ -0.0010801900000000, -0.0076212800000000, 0.0074775400000000 ] - [ -0.0007955700000000, -0.0078045800000000, -0.0076615000000000 ] - [ -0.0007955700000000, 0.0078045800000000, 0.0076615000000000 ] - [ 0.0052783300000000, -0.0052670700000000, 0.0050830100000000 ] - [ 0.0052783300000000, 0.0052670700000000, -0.0050830100000000 ] - [ 0.0028809200000000, 0.0029161700000000, -0.0015871100000000 ] - [ 0.0028809200000000, -0.0029161700000000, 0.0015871100000000 ] - [ 0.1828660200000000, 0.1003152800000000, 0.1003598700000000 ] - [ 0.1828660200000000, -0.1003152800000000, -0.1003598700000000 ] - [ 0.0016411600000000, -0.0012916900000000, -0.0030541700000000 ] - [ 0.0023630600000000, -0.0033245700000000, -0.0017521800000000 ] - [ 0.0023630600000000, 0.0033245700000000, 0.0017521800000000 ] - [ 0.0016411600000000, 0.0012916900000000, 0.0030541700000000 ] - [ -0.0049527700000000, -0.0010151100000000, 0.0002040400000000 ] - [ -0.0040646300000000, 0.0002207400000000, -0.0011821800000000 ] - [ -0.0040646300000000, -0.0002207400000000, 0.0011821800000000 ] - [ -0.0049527700000000, 0.0010151100000000, -0.0002040400000000 ] - [ -0.0062881600000000, -0.0005861900000000, 0.0002367200000000 ] - [ -0.0062881600000000, 0.0005861900000000, -0.0002367200000000 ] - [ -0.0062421900000000, 0.0003195000000000, 0.0004291300000000 ] - [ -0.0062421900000000, -0.0003195000000000, -0.0004291300000000 ] - [ -0.0038511700000000, 0.0004699500000000, 0.0016084600000000 ] - [ -0.0054470500000000, 0.0007256600000000, 0.0004605700000000 ] - [ -0.0054470500000000, -0.0007256600000000, -0.0004605700000000 ] - [ -0.0038511700000000, -0.0004699500000000, -0.0016084600000000 ] - [ 0.0018416100000000, 0.0011097600000000, -0.0030355300000000 ] - [ 0.0024999300000000, -0.0033062800000000, 0.0015043700000000 ] - [ 0.0024999300000000, 0.0033062800000000, -0.0015043700000000 ] - [ 0.0018416100000000, -0.0011097600000000, 0.0030355300000000 ] - [ 0.1802000500000000, -0.0958109000000000, 0.0958562100000000 ] - [ 0.1802000500000000, 0.0958109000000000, -0.0958562100000000 ] - [ 0.0026218700000000, -0.0024347700000000, -0.0018228800000000 ] - [ 0.0026218700000000, 0.0024347700000000, 0.0018228800000000 ] - [ -0.7314408300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0066847500000000, 0.0062298700000000, 0.0001805300000000 ] - [ -0.0066847500000000, -0.0062298700000000, -0.0001805300000000 ] - [ 0.0001891000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0117323400000000, -0.0002147300000000, 0.0018216700000000 ] - [ 0.0117323400000000, 0.0002147300000000, -0.0018216700000000 ] - [ -0.0000676900000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 44 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0242450500000000, 0.0041500100000000, -0.0300462900000000 ] - [ 0.0012566500000000, -0.0000731800000000, -0.0001356700000000 ] - [ 0.0028356800000000, -0.0005863200000000, 0.0001389600000000 ] - [ 0.0238694100000000, 0.0042045600000000, 0.0298151100000000 ] - [ -0.0040135600000000, 0.0029485700000000, -0.0046130000000000 ] - [ -0.0040246500000000, 0.0026770500000000, 0.0046290600000000 ] - [ 0.0002271700000000, 0.0009401800000000, -0.0006388900000000 ] - [ 0.0025454100000000, -0.0099272200000000, 0.0020163700000000 ] - [ -0.0005430500000000, -0.0013333100000000, -0.0012101500000000 ] - [ 0.0012817000000000, 0.0084890000000000, -0.0005925700000000 ] - [ 0.0015663800000000, 0.0081686700000000, 0.0003139900000000 ] - [ -0.0002744700000000, -0.0010739900000000, 0.0014763000000000 ] - [ -0.0002043500000000, 0.0013780100000000, 0.0002021500000000 ] - [ 0.0021090000000000, -0.0102894200000000, -0.0015923100000000 ] - [ 0.0040474700000000, 0.0014637400000000, 0.0026455500000000 ] - [ 0.0457188000000000, 0.0339496100000000, 0.0203692700000000 ] - [ 0.0029557200000000, 0.0024856000000000, 0.0004954800000000 ] - [ 0.0015497000000000, -0.0001225700000000, 0.0002985400000000 ] - [ 0.0036996300000000, -0.0025064300000000, 0.0003269000000000 ] - [ 0.1814696200000000, -0.0367571600000000, -0.0983279500000000 ] - [ 0.0054350200000000, -0.0015034300000000, 0.0119107000000000 ] - [ -0.0003067900000000, -0.0014055100000000, -0.0006187400000000 ] - [ -0.0112263300000000, 0.0053508000000000, 0.0040878400000000 ] - [ -0.0012058500000000, -0.0008245900000000, -0.0000383300000000 ] - [ -0.0006657000000000, -0.0001230400000000, -0.0005168100000000 ] - [ -0.0123248400000000, -0.0076144600000000, 0.0051800500000000 ] - [ -0.0037597100000000, 0.0004535500000000, 0.0002395500000000 ] - [ -0.0027956900000000, -0.0003490800000000, 0.0005679500000000 ] - [ -0.0027726600000000, -0.0005613400000000, -0.0003687700000000 ] - [ -0.0037461700000000, 0.0006608800000000, -0.0004302700000000 ] - [ -0.0009565200000000, -0.0005664800000000, 0.0005293700000000 ] - [ -0.0127946700000000, -0.0078598700000000, -0.0048893600000000 ] - [ -0.0117736300000000, 0.0056243000000000, -0.0043449500000000 ] - [ -0.0004159800000000, -0.0003697600000000, 0.0000150700000000 ] - [ -0.0001107100000000, -0.0016096000000000, 0.0006442400000000 ] - [ 0.1733754000000000, -0.0342252000000000, 0.0912827400000000 ] - [ 0.0056076800000000, -0.0015330100000000, -0.0116899300000000 ] - [ 0.0038896900000000, -0.0023071200000000, -0.0003416400000000 ] - [ 0.0023495200000000, -0.0009275400000000, 0.0005023100000000 ] - [ 0.0037507700000000, 0.0032948500000000, -0.0013015200000000 ] - [ 0.0460146700000000, 0.0350628600000000, -0.0211418900000000 ] - [ 0.0037860300000000, 0.0009661500000000, -0.0023607900000000 ] - [ -0.0066850700000000, -0.0018175900000000, 0.0000069600000000 ] - [ -0.4776646800000000, 0.0037747300000000, 0.0077108300000000 ] - [ -0.0148665800000000, -0.0043260500000000, -0.0001895300000000 ] - [ 0.0005208700000000, 0.0017775300000000, 0.0006928800000000 ] - [ 0.0144396200000000, 0.0003196700000000, -0.0017882000000000 ] - [ 0.0144135900000000, 0.0006751100000000, 0.0017683300000000 ] - [ 0.0001714100000000, 0.0017778500000000, -0.0006889400000000 ]- atom: 44 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0027785400000000, -0.0033327700000000, 0.0044481700000000 ] - [ 0.0000923100000000, 0.0012759300000000, -0.0001290800000000 ] - [ 0.0007057200000000, 0.0028657000000000, 0.0001287900000000 ] - [ -0.0030408900000000, -0.0033469300000000, -0.0044606800000000 ] - [ -0.0044833800000000, 0.0238464900000000, -0.0298284700000000 ] - [ -0.0044270900000000, 0.0236870600000000, 0.0300356400000000 ] - [ 0.0008991500000000, -0.0001240300000000, 0.0009877100000000 ] - [ -0.0088001400000000, 0.0068066300000000, 0.0027226700000000 ] - [ -0.0007686000000000, 0.0006912900000000, -0.0001741900000000 ] - [ 0.0076297100000000, 0.0074830400000000, -0.0045676500000000 ] - [ 0.0078111200000000, 0.0071667400000000, 0.0042858800000000 ] - [ -0.0005087500000000, 0.0009457600000000, 0.0004374800000000 ] - [ 0.0004642200000000, 0.0003183300000000, -0.0014201200000000 ] - [ -0.0093397200000000, 0.0064136800000000, -0.0022941300000000 ] - [ 0.0013860600000000, 0.0051478600000000, 0.0114695400000000 ] - [ 0.0356004000000000, 0.1776642000000000, 0.0945808200000000 ] - [ -0.0021952700000000, -0.0070628000000000, -0.0039425400000000 ] - [ -0.0007264400000000, -0.0029411900000000, -0.0005484400000000 ] - [ 0.0075599000000000, -0.0129301000000000, 0.0049075900000000 ] - [ -0.0360491100000000, 0.0463859900000000, 0.0220546300000000 ] - [ -0.0014142400000000, 0.0036283700000000, -0.0027416700000000 ] - [ -0.0052716300000000, -0.0115267900000000, -0.0042988100000000 ] - [ 0.0015981700000000, -0.0004959200000000, -0.0007589600000000 ] - [ -0.0006489400000000, -0.0040214300000000, -0.0000925400000000 ] - [ 0.0001738100000000, -0.0026726200000000, 0.0001640100000000 ] - [ 0.0026069600000000, 0.0037819500000000, -0.0000623400000000 ] - [ 0.0006738000000000, -0.0011905500000000, -0.0003816500000000 ] - [ 0.0002688600000000, -0.0004160300000000, 0.0002936600000000 ] - [ 0.0002947700000000, -0.0006577600000000, -0.0001192600000000 ] - [ 0.0007025000000000, -0.0009480700000000, 0.0002099300000000 ] - [ -0.0003879300000000, -0.0037729000000000, 0.0005693800000000 ] - [ 0.0021134500000000, 0.0034950000000000, 0.0003030000000000 ] - [ 0.0011073500000000, -0.0002144900000000, 0.0004987600000000 ] - [ 0.0004293900000000, -0.0029263700000000, -0.0006493400000000 ] - [ -0.0050520900000000, -0.0117462800000000, 0.0043339000000000 ] - [ -0.0352906900000000, 0.0458382900000000, -0.0217637900000000 ] - [ -0.0012381500000000, 0.0035938300000000, 0.0029449800000000 ] - [ 0.0078074900000000, -0.0127801200000000, -0.0049643900000000 ] - [ 0.0000616500000000, -0.0037353100000000, 0.0013555600000000 ] - [ -0.0014142700000000, -0.0063150800000000, 0.0031992000000000 ] - [ 0.0329281600000000, 0.1698238900000000, -0.0881464700000000 ] - [ 0.0011285400000000, 0.0046871000000000, -0.0112257200000000 ] - [ 0.0062302500000000, 0.0117339700000000, -0.0000391500000000 ] - [ 0.0036672500000000, -0.4797009500000000, -0.0071598800000000 ] - [ 0.0043220900000000, -0.0139396800000000, -0.0001720700000000 ] - [ -0.0002918900000000, 0.0144103300000000, -0.0017270500000000 ] - [ -0.0017343700000000, 0.0001382400000000, -0.0006941300000000 ] - [ -0.0017319700000000, 0.0005309500000000, 0.0006897900000000 ] - [ -0.0006689800000000, 0.0144375800000000, 0.0017413800000000 ]- atom: 44 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0179502900000000, -0.0026962800000000, 0.0237201300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0051727900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0057761000000000 ] - [ 0.0179502900000000, 0.0026962800000000, 0.0237201300000000 ] - [ 0.0026986700000000, -0.0186568600000000, 0.0240538400000000 ] - [ -0.0026986700000000, 0.0186568600000000, 0.0240538400000000 ] - [ 0.0010230200000000, -0.0012334100000000, 0.0027954800000000 ] - [ 0.0025873900000000, 0.0037009100000000, -0.0060865600000000 ] - [ 0.0005987100000000, 0.0009254500000000, 0.0031672800000000 ] - [ 0.0014908500000000, -0.0024010500000000, -0.0064779700000000 ] - [ -0.0014908500000000, 0.0024010500000000, -0.0064779700000000 ] - [ -0.0005987100000000, -0.0009254500000000, 0.0031672800000000 ] - [ -0.0010230200000000, 0.0012334100000000, 0.0027954800000000 ] - [ -0.0025873900000000, -0.0037009100000000, -0.0060865600000000 ] - [ -0.0004018000000000, -0.0018795000000000, -0.0121887100000000 ] - [ 0.0215781700000000, 0.0922899400000000, 0.0999094400000000 ] - [ -0.0008394700000000, -0.0016708100000000, 0.0011148700000000 ] - [ -0.0004363200000000, 0.0011070400000000, -0.0005214900000000 ] - [ -0.0061761000000000, 0.0050747400000000, -0.0021603600000000 ] - [ -0.0933209700000000, 0.0217837400000000, 0.1004129600000000 ] - [ -0.0024580300000000, 0.0007244200000000, -0.0122185300000000 ] - [ -0.0039368900000000, -0.0038552100000000, -0.0040401200000000 ] - [ 0.0040797400000000, -0.0042896800000000, -0.0041249500000000 ] - [ -0.0032432400000000, -0.0004269800000000, 0.0032058900000000 ] - [ -0.0032344300000000, -0.0001270100000000, -0.0037012200000000 ] - [ 0.0050371200000000, 0.0063740700000000, -0.0020940300000000 ] - [ 0.0001873700000000, -0.0032625400000000, 0.0027679800000000 ] - [ -0.0003000200000000, 0.0032524700000000, -0.0032840000000000 ] - [ 0.0003000200000000, -0.0032524700000000, -0.0032840000000000 ] - [ -0.0001873700000000, 0.0032625400000000, 0.0027679800000000 ] - [ 0.0032432400000000, 0.0004269800000000, 0.0032058900000000 ] - [ -0.0050371200000000, -0.0063740700000000, -0.0020940300000000 ] - [ -0.0040797400000000, 0.0042896800000000, -0.0041249500000000 ] - [ 0.0032344300000000, 0.0001270100000000, -0.0037012200000000 ] - [ 0.0039368900000000, 0.0038552100000000, -0.0040401200000000 ] - [ 0.0933209700000000, -0.0217837400000000, 0.1004129600000000 ] - [ 0.0024580300000000, -0.0007244200000000, -0.0122185300000000 ] - [ 0.0061761000000000, -0.0050747400000000, -0.0021603600000000 ] - [ 0.0004363200000000, -0.0011070400000000, -0.0005214900000000 ] - [ 0.0008394700000000, 0.0016708100000000, 0.0011148700000000 ] - [ -0.0215781700000000, -0.0922899400000000, 0.0999094400000000 ] - [ 0.0004018000000000, 0.0018795000000000, -0.0121887100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000750100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.4315179300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0221872900000000 ] - [ 0.0076517200000000, 0.0004921400000000, 0.0003270800000000 ] - [ 0.0004822000000000, -0.0076478100000000, 0.0003524400000000 ] - [ -0.0004822000000000, 0.0076478100000000, 0.0003524400000000 ] - [ -0.0076517200000000, -0.0004921400000000, 0.0003270800000000 ]- atom: 44 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0184633400000000, 0.0026834400000000, -0.0237103200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0054343200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0060449900000000 ] - [ -0.0184633400000000, -0.0026834400000000, -0.0237103200000000 ] - [ -0.0027179100000000, 0.0186790700000000, -0.0240805600000000 ] - [ 0.0027179100000000, -0.0186790700000000, -0.0240805600000000 ] - [ -0.0005771000000000, 0.0008170300000000, -0.0032268500000000 ] - [ -0.0021613600000000, -0.0032552200000000, 0.0065232000000000 ] - [ -0.0008451700000000, -0.0011979100000000, -0.0029039500000000 ] - [ -0.0017500600000000, 0.0026538200000000, 0.0062291400000000 ] - [ 0.0017500600000000, -0.0026538200000000, 0.0062291400000000 ] - [ 0.0008451700000000, 0.0011979100000000, -0.0029039500000000 ] - [ 0.0005771000000000, -0.0008170300000000, -0.0032268500000000 ] - [ 0.0021613600000000, 0.0032552200000000, 0.0065232000000000 ] - [ 0.0006589500000000, 0.0023634300000000, 0.0124018200000000 ] - [ -0.0204446700000000, -0.0890941200000000, -0.0988838200000000 ] - [ 0.0000889000000000, 0.0009222500000000, -0.0018775700000000 ] - [ -0.0003095200000000, -0.0003724900000000, 0.0012574400000000 ] - [ 0.0059367600000000, -0.0052417300000000, 0.0021659000000000 ] - [ 0.0971161500000000, -0.0228405000000000, -0.1020391700000000 ] - [ 0.0022130100000000, -0.0007298900000000, 0.0124815700000000 ] - [ 0.0036903000000000, 0.0040100600000000, 0.0041136400000000 ] - [ -0.0036163700000000, 0.0040407800000000, 0.0038366100000000 ] - [ 0.0029998800000000, 0.0001913200000000, -0.0027270000000000 ] - [ 0.0029925400000000, 0.0003823000000000, 0.0032524900000000 ] - [ -0.0045608500000000, -0.0061209500000000, 0.0022957200000000 ] - [ -0.0002234700000000, 0.0030125000000000, -0.0029237600000000 ] - [ 0.0002698100000000, -0.0030035900000000, 0.0034417500000000 ] - [ -0.0002698100000000, 0.0030035900000000, 0.0034417500000000 ] - [ 0.0002234700000000, -0.0030125000000000, -0.0029237600000000 ] - [ -0.0029998800000000, -0.0001913200000000, -0.0027270000000000 ] - [ 0.0045608500000000, 0.0061209500000000, 0.0022957200000000 ] - [ 0.0036163700000000, -0.0040407800000000, 0.0038366100000000 ] - [ -0.0029925400000000, -0.0003823000000000, 0.0032524900000000 ] - [ -0.0036903000000000, -0.0040100600000000, 0.0041136400000000 ] - [ -0.0971161500000000, 0.0228405000000000, -0.1020391700000000 ] - [ -0.0022130100000000, 0.0007298900000000, 0.0124815700000000 ] - [ -0.0059367600000000, 0.0052417300000000, 0.0021659000000000 ] - [ 0.0003095200000000, 0.0003724900000000, 0.0012574400000000 ] - [ -0.0000889000000000, -0.0009222500000000, -0.0018775700000000 ] - [ 0.0204446700000000, 0.0890941200000000, -0.0988838200000000 ] - [ -0.0006589500000000, -0.0023634300000000, 0.0124018200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000441600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.4320959400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0225471100000000 ] - [ -0.0072853000000000, -0.0004959900000000, -0.0003423000000000 ] - [ -0.0004806500000000, 0.0072839200000000, -0.0003416300000000 ] - [ 0.0004806500000000, -0.0072839200000000, -0.0003416300000000 ] - [ 0.0072853000000000, 0.0004959900000000, -0.0003423000000000 ]