# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a731b1fe-ea9c-460b-9084-0ff06c755e63/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 BaNd2ZnS5 / I4/mcm (140) / materials id 16455](https://mdr.nims.go.jp/datasets/d5ca0cb4-585e-4fc8-88f8-6d5f68c7314b) ## 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: "I4/mcm" number: 140 Hall_symbol: "-I 4 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -3.888725950000000, 3.888725950000000, 6.765010640000000 ] # a - [ 3.888725950000000, -3.888725950000000, 6.765010640000000 ] # b - [ 3.888725950000000, 3.888725950000000, -6.765010640000000 ] # c points: - symbol: S # 1 coordinates: [ 0.984234810000000, 0.484234810000000, 0.200183580000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.715948770000000, 0.215948770000000, 0.200183580000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.015765190000000, 0.515765190000000, 0.799816420000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.515765190000000, 0.715948770000000, 0.500000000000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.215948770000000, 0.015765190000000, 0.500000000000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.484234810000000, 0.284051230000000, 0.500000000000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.784051230000000, 0.984234810000000, 0.500000000000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.284051230000000, 0.784051230000000, 0.799816420000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 32.065000 - symbol: Zn # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Ba # 13 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 14 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Nd # 15 coordinates: [ 0.839099260000000, 0.660900740000000, 0.500000000000000 ] mass: 144.242000 - symbol: Nd # 16 coordinates: [ 0.660900740000000, 0.160900740000000, 0.821801480000000 ] mass: 144.242000 - symbol: Nd # 17 coordinates: [ 0.339099260000000, 0.839099260000000, 0.178198520000000 ] mass: 144.242000 - symbol: Nd # 18 coordinates: [ 0.160900740000000, 0.339099260000000, 0.500000000000000 ] mass: 144.242000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.128576815756328, 0.073909713762106 ] # a* - [ 0.128576815756328, 0.000000000000000, 0.073909713762106 ] # b* - [ 0.128576815756328, 0.128576815756328, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.777451900000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.777451900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.530021280000000 ] # c points: - symbol: S # 1 coordinates: [ 0.350091790000000, 0.850091790000000, 0.134143020000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.850091790000000, 0.350091790000000, 0.365856980000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.149908210000000, 0.649908210000000, 0.365856980000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.350091790000000, 0.149908210000000, 0.365856980000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.649908210000000, 0.850091790000000, 0.365856980000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.149908210000000, 0.350091790000000, 0.134143020000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.850091790000000, 0.649908210000000, 0.134143020000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.649908210000000, 0.149908210000000, 0.134143020000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.850091790000000, 0.350091790000000, 0.634143020000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 12 coordinates: [ 0.350091790000000, 0.850091790000000, 0.865856980000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 13 coordinates: [ 0.649908210000000, 0.149908210000000, 0.865856980000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 14 coordinates: [ 0.850091790000000, 0.649908210000000, 0.865856980000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 15 coordinates: [ 0.149908210000000, 0.350091790000000, 0.865856980000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 16 coordinates: [ 0.649908210000000, 0.850091790000000, 0.634143020000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 17 coordinates: [ 0.350091790000000, 0.149908210000000, 0.634143020000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 18 coordinates: [ 0.149908210000000, 0.649908210000000, 0.634143020000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 10 - symbol: Zn # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 22 - symbol: Ba # 25 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 26 - symbol: Ba # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 26 - symbol: Nd # 29 coordinates: [ 0.660900740000000, 0.839099260000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 29 - symbol: Nd # 30 coordinates: [ 0.160900740000000, 0.660900740000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 30 - symbol: Nd # 31 coordinates: [ 0.839099260000000, 0.339099260000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 31 - symbol: Nd # 32 coordinates: [ 0.339099260000000, 0.160900740000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 32 - symbol: Nd # 33 coordinates: [ 0.160900740000000, 0.339099260000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 29 - symbol: Nd # 34 coordinates: [ 0.660900740000000, 0.160900740000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 30 - symbol: Nd # 35 coordinates: [ 0.339099260000000, 0.839099260000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 31 - symbol: Nd # 36 coordinates: [ 0.839099260000000, 0.660900740000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 32supercell: lattice: - [ 15.554903800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.554903800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.530021280000000 ] # c points: - symbol: S # 1 coordinates: [ 0.175045895000000, 0.425045895000000, 0.134143020000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.675045895000000, 0.425045895000000, 0.134143020000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.175045895000000, 0.925045895000000, 0.134143020000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.675045895000000, 0.925045895000000, 0.134143020000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.425045895000000, 0.175045895000000, 0.365856980000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.925045895000000, 0.175045895000000, 0.365856980000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 7 coordinates: [ 0.425045895000000, 0.675045895000000, 0.365856980000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 8 coordinates: [ 0.925045895000000, 0.675045895000000, 0.365856980000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 9 coordinates: [ 0.074954105000000, 0.324954105000000, 0.365856980000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.574954105000000, 0.324954105000000, 0.365856980000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.074954105000000, 0.824954105000000, 0.365856980000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 12 coordinates: [ 0.574954105000000, 0.824954105000000, 0.365856980000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 13 coordinates: [ 0.175045895000000, 0.074954105000000, 0.365856980000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.675045895000000, 0.074954105000000, 0.365856980000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 15 coordinates: [ 0.175045895000000, 0.574954105000000, 0.365856980000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 16 coordinates: [ 0.675045895000000, 0.574954105000000, 0.365856980000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 17 coordinates: [ 0.324954105000000, 0.425045895000000, 0.365856980000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.824954105000000, 0.425045895000000, 0.365856980000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.324954105000000, 0.925045895000000, 0.365856980000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.824954105000000, 0.925045895000000, 0.365856980000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.074954105000000, 0.175045895000000, 0.134143020000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.574954105000000, 0.175045895000000, 0.134143020000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.074954105000000, 0.675045895000000, 0.134143020000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 24 coordinates: [ 0.574954105000000, 0.675045895000000, 0.134143020000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 25 coordinates: [ 0.425045895000000, 0.324954105000000, 0.134143020000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.925045895000000, 0.324954105000000, 0.134143020000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.425045895000000, 0.824954105000000, 0.134143020000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.925045895000000, 0.824954105000000, 0.134143020000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.324954105000000, 0.074954105000000, 0.134143020000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.824954105000000, 0.074954105000000, 0.134143020000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.324954105000000, 0.574954105000000, 0.134143020000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 32 coordinates: [ 0.824954105000000, 0.574954105000000, 0.134143020000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.425045895000000, 0.175045895000000, 0.634143020000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 42 coordinates: [ 0.925045895000000, 0.175045895000000, 0.634143020000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 43 coordinates: [ 0.425045895000000, 0.675045895000000, 0.634143020000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 44 coordinates: [ 0.925045895000000, 0.675045895000000, 0.634143020000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 45 coordinates: [ 0.175045895000000, 0.425045895000000, 0.865856980000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 46 coordinates: [ 0.675045895000000, 0.425045895000000, 0.865856980000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 47 coordinates: [ 0.175045895000000, 0.925045895000000, 0.865856980000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 48 coordinates: [ 0.675045895000000, 0.925045895000000, 0.865856980000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 49 coordinates: [ 0.324954105000000, 0.074954105000000, 0.865856980000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 50 coordinates: [ 0.824954105000000, 0.074954105000000, 0.865856980000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 51 coordinates: [ 0.324954105000000, 0.574954105000000, 0.865856980000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 52 coordinates: [ 0.824954105000000, 0.574954105000000, 0.865856980000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 53 coordinates: [ 0.425045895000000, 0.324954105000000, 0.865856980000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 54 coordinates: [ 0.925045895000000, 0.324954105000000, 0.865856980000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 55 coordinates: [ 0.425045895000000, 0.824954105000000, 0.865856980000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 56 coordinates: [ 0.925045895000000, 0.824954105000000, 0.865856980000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 57 coordinates: [ 0.074954105000000, 0.175045895000000, 0.865856980000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 58 coordinates: [ 0.574954105000000, 0.175045895000000, 0.865856980000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 59 coordinates: [ 0.074954105000000, 0.675045895000000, 0.865856980000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 60 coordinates: [ 0.574954105000000, 0.675045895000000, 0.865856980000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 61 coordinates: [ 0.324954105000000, 0.425045895000000, 0.634143020000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 62 coordinates: [ 0.824954105000000, 0.425045895000000, 0.634143020000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 63 coordinates: [ 0.324954105000000, 0.925045895000000, 0.634143020000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 64 coordinates: [ 0.824954105000000, 0.925045895000000, 0.634143020000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 65 coordinates: [ 0.175045895000000, 0.074954105000000, 0.634143020000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 66 coordinates: [ 0.675045895000000, 0.074954105000000, 0.634143020000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 67 coordinates: [ 0.175045895000000, 0.574954105000000, 0.634143020000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 68 coordinates: [ 0.675045895000000, 0.574954105000000, 0.634143020000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 69 coordinates: [ 0.074954105000000, 0.324954105000000, 0.634143020000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 70 coordinates: [ 0.574954105000000, 0.324954105000000, 0.634143020000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 71 coordinates: [ 0.074954105000000, 0.824954105000000, 0.634143020000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 72 coordinates: [ 0.574954105000000, 0.824954105000000, 0.634143020000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 73 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 74 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 75 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 76 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: Zn # 81 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 82 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 83 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 84 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 85 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 86 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 87 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 88 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 89 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 90 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 91 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 92 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 93 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 94 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 95 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 96 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 85 - symbol: Ba # 97 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 109 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 110 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 111 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 112 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 101 - symbol: Nd # 113 coordinates: [ 0.330450370000000, 0.419549630000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 113 - symbol: Nd # 114 coordinates: [ 0.830450370000000, 0.419549630000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 113 - symbol: Nd # 115 coordinates: [ 0.330450370000000, 0.919549630000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 113 - symbol: Nd # 116 coordinates: [ 0.830450370000000, 0.919549630000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 113 - symbol: Nd # 117 coordinates: [ 0.080450370000000, 0.330450370000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 117 - symbol: Nd # 118 coordinates: [ 0.580450370000000, 0.330450370000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 117 - symbol: Nd # 119 coordinates: [ 0.080450370000000, 0.830450370000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 117 - symbol: Nd # 120 coordinates: [ 0.580450370000000, 0.830450370000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 117 - symbol: Nd # 121 coordinates: [ 0.419549630000000, 0.169549630000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 121 - symbol: Nd # 122 coordinates: [ 0.919549630000000, 0.169549630000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 121 - symbol: Nd # 123 coordinates: [ 0.419549630000000, 0.669549630000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 121 - symbol: Nd # 124 coordinates: [ 0.919549630000000, 0.669549630000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 121 - symbol: Nd # 125 coordinates: [ 0.169549630000000, 0.080450370000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 125 - symbol: Nd # 126 coordinates: [ 0.669549630000000, 0.080450370000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 125 - symbol: Nd # 127 coordinates: [ 0.169549630000000, 0.580450370000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 125 - symbol: Nd # 128 coordinates: [ 0.669549630000000, 0.580450370000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 125 - symbol: Nd # 129 coordinates: [ 0.080450370000000, 0.169549630000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 113 - symbol: Nd # 130 coordinates: [ 0.580450370000000, 0.169549630000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 113 - symbol: Nd # 131 coordinates: [ 0.080450370000000, 0.669549630000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 113 - symbol: Nd # 132 coordinates: [ 0.580450370000000, 0.669549630000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 113 - symbol: Nd # 133 coordinates: [ 0.330450370000000, 0.080450370000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 117 - symbol: Nd # 134 coordinates: [ 0.830450370000000, 0.080450370000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 117 - symbol: Nd # 135 coordinates: [ 0.330450370000000, 0.580450370000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 117 - symbol: Nd # 136 coordinates: [ 0.830450370000000, 0.580450370000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 117 - symbol: Nd # 137 coordinates: [ 0.169549630000000, 0.419549630000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 121 - symbol: Nd # 138 coordinates: [ 0.669549630000000, 0.419549630000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 121 - symbol: Nd # 139 coordinates: [ 0.169549630000000, 0.919549630000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 121 - symbol: Nd # 140 coordinates: [ 0.669549630000000, 0.919549630000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 121 - symbol: Nd # 141 coordinates: [ 0.419549630000000, 0.330450370000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 125 - symbol: Nd # 142 coordinates: [ 0.919549630000000, 0.330450370000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 125 - symbol: Nd # 143 coordinates: [ 0.419549630000000, 0.830450370000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 125 - symbol: Nd # 144 coordinates: [ 0.919549630000000, 0.830450370000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 125displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0614697300000000, -0.0331405600000000, -0.0353220000000000 ] - [ -0.0014082600000000, -0.0021309600000000, 0.0004882400000000 ] - [ -0.0024593000000000, -0.0021322000000000, 0.0003788900000000 ] - [ -0.0018948700000000, -0.0021313300000000, 0.0004547800000000 ] - [ -0.0020744300000000, -0.0024248400000000, -0.0002149900000000 ] - [ -0.0020330600000000, -0.0019454700000000, -0.0007318900000000 ] - [ -0.0020351200000000, -0.0019470100000000, -0.0001170600000000 ] - [ -0.0020730900000000, -0.0028994600000000, -0.0010067300000000 ] - [ 0.0021160400000000, 0.0030145000000000, -0.0020703200000000 ] - [ 0.0026375100000000, 0.0021146900000000, -0.0002511000000000 ] - [ 0.0019398100000000, 0.0021136000000000, -0.0005634900000000 ] - [ 0.0024040000000000, 0.0022911300000000, -0.0003252000000000 ] - [ -0.0025349300000000, 0.0020660400000000, -0.0003398400000000 ] - [ -0.0019597800000000, 0.0021910800000000, -0.0004682000000000 ] - [ -0.0033464400000000, 0.0025246400000000, 0.0002960400000000 ] - [ -0.0017744300000000, 0.0021210700000000, -0.0004811300000000 ] - [ 0.0041140200000000, -0.0025364700000000, 0.0038063700000000 ] - [ 0.0029935100000000, -0.0020678200000000, -0.0008904800000000 ] - [ 0.0020658100000000, -0.0021204000000000, -0.0003962900000000 ] - [ 0.0023156400000000, -0.0021914900000000, -0.0004745100000000 ] - [ 0.0017923200000000, -0.0009179400000000, 0.0001579300000000 ] - [ 0.0028514900000000, -0.0026967200000000, 0.0003864000000000 ] - [ 0.0017960000000000, -0.0035055900000000, 0.0005358700000000 ] - [ 0.0028510200000000, -0.0019471400000000, 0.0005215800000000 ] - [ -0.0001054200000000, 0.0009087300000000, 0.0004696500000000 ] - [ -0.0001286900000000, 0.0034954300000000, 0.0001510600000000 ] - [ -0.0020202400000000, 0.0026956100000000, 0.0004533800000000 ] - [ -0.0020174200000000, 0.0019453300000000, 0.0003832700000000 ] - [ 0.0019458200000000, 0.0020149600000000, 0.0004217300000000 ] - [ 0.0025762400000000, 0.0024748900000000, 0.0004320600000000 ] - [ 0.0118563900000000, 0.0144014800000000, -0.0021316500000000 ] - [ 0.0029104600000000, 0.0020165600000000, 0.0005422900000000 ] - [ -0.0000952900000000, 0.0003787400000000, -0.0000076200000000 ] - [ 0.0001689400000000, 0.0000574900000000, -0.0000353800000000 ] - [ 0.0062727300000000, -0.0037501600000000, 0.0052189100000000 ] - [ 0.0017277900000000, 0.0004551100000000, -0.0000966900000000 ] - [ -0.0024424500000000, -0.0027589800000000, -0.0015576800000000 ] - [ 0.0010375900000000, 0.0003517900000000, 0.0001735000000000 ] - [ -0.0009926900000000, 0.0001012300000000, -0.0002627600000000 ] - [ 0.0005736100000000, -0.0001346000000000, -0.0000120300000000 ] - [ -0.0022588100000000, -0.0025328400000000, 0.0002486100000000 ] - [ -0.0020890100000000, -0.0020648600000000, 0.0005951400000000 ] - [ -0.0020902500000000, -0.0020653400000000, 0.0004464200000000 ] - [ -0.0022552600000000, -0.0023098600000000, 0.0004309500000000 ] - [ -0.0050303500000000, -0.0033930200000000, 0.0006063200000000 ] - [ -0.0014636100000000, -0.0020510900000000, -0.0005560900000000 ] - [ -0.0025109000000000, -0.0020528600000000, -0.0004006600000000 ] - [ -0.0019188900000000, -0.0021476300000000, -0.0004684800000000 ] - [ 0.0019902100000000, 0.0018192400000000, -0.0006358300000000 ] - [ 0.0025240600000000, 0.0023877500000000, -0.0003474900000000 ] - [ 0.0014509100000000, 0.0026367000000000, -0.0014524000000000 ] - [ 0.0036051600000000, 0.0018191700000000, 0.0002381500000000 ] - [ -0.0008311600000000, -0.0000591600000000, -0.0025656100000000 ] - [ -0.0008386600000000, 0.0021952300000000, 0.0004803600000000 ] - [ -0.0021359100000000, 0.0025946200000000, -0.0006619200000000 ] - [ -0.0021332800000000, 0.0021120100000000, -0.0002887100000000 ] - [ 0.0016854600000000, 0.0000374900000000, 0.0006684400000000 ] - [ 0.0028624700000000, -0.0025963600000000, -0.0002756600000000 ] - [ 0.0016906800000000, -0.0021970200000000, -0.0006929400000000 ] - [ 0.0028612900000000, -0.0021134500000000, -0.0006858200000000 ] - [ 0.0019070200000000, -0.0021644600000000, 0.0009555500000000 ] - [ 0.0024782600000000, -0.0022779700000000, 0.0005071000000000 ] - [ 0.0020805300000000, -0.0021166800000000, 0.0004155800000000 ] - [ 0.0023259800000000, -0.0021802300000000, 0.0004534900000000 ] - [ -0.0025177100000000, 0.0022775100000000, 0.0004966500000000 ] - [ -0.0019698900000000, 0.0021794700000000, 0.0004693700000000 ] - [ -0.0025349200000000, 0.0021636000000000, 0.0005965300000000 ] - [ -0.0018012900000000, 0.0021162200000000, 0.0006429900000000 ] - [ 0.0019567000000000, 0.0022211400000000, 0.0004975800000000 ] - [ 0.0026306400000000, 0.0022663800000000, 0.0002671000000000 ] - [ 0.0020074800000000, 0.0022639900000000, 0.0004830800000000 ] - [ 0.0023429300000000, 0.0022143600000000, 0.0003900300000000 ] - [ -0.0005320400000000, -0.0001557900000000, 0.0001323800000000 ] - [ 0.0004090700000000, 0.0000552700000000, -0.0000514600000000 ] - [ -0.0002103700000000, 0.0001034200000000, 0.0000572800000000 ] - [ 0.0002586900000000, -0.0000363500000000, -0.0000182400000000 ] - [ -0.0001465700000000, 0.0001144000000000, 0.0000062200000000 ] - [ 0.0001342200000000, -0.0000731200000000, 0.0000096100000000 ] - [ -0.0002515900000000, -0.0001701900000000, -0.0003288000000000 ] - [ 0.0005226200000000, 0.0002187500000000, 0.0002316000000000 ] - [ 0.0001778200000000, 0.0000308000000000, 0.0000093600000000 ] - [ -0.0001791300000000, -0.0000541200000000, 0.0000524400000000 ] - [ 0.0137813800000000, 0.0149406300000000, 0.0211782000000000 ] - [ -0.0004661600000000, -0.0000355800000000, 0.0000418100000000 ] - [ 0.0000273900000000, -0.0007967300000000, 0.0006925800000000 ] - [ -0.0004402000000000, 0.0004321000000000, -0.0005723700000000 ] - [ -0.0000501100000000, 0.0002318600000000, 0.0002248900000000 ] - [ -0.0002233000000000, -0.0001911300000000, -0.0001981200000000 ] - [ 0.0000310900000000, -0.0001105300000000, -0.0006158700000000 ] - [ -0.0006541800000000, 0.0004466600000000, 0.0006260800000000 ] - [ 0.0001207100000000, -0.0000186200000000, -0.0000580800000000 ] - [ -0.0000856500000000, -0.0000589500000000, 0.0001340800000000 ] - [ 0.0002310800000000, -0.0000102800000000, 0.0000634900000000 ] - [ -0.0001603200000000, -0.0000415700000000, -0.0000482400000000 ] - [ 0.0007542000000000, 0.0004895400000000, -0.0000764800000000 ] - [ -0.0003483900000000, -0.0002454600000000, -0.0002300900000000 ] - [ 0.0023726600000000, -0.0003910600000000, 0.0003331800000000 ] - [ -0.0007312600000000, -0.0001970500000000, 0.0002257200000000 ] - [ 0.0008830200000000, -0.0008061100000000, -0.0004301300000000 ] - [ -0.0003978500000000, 0.0000965900000000, 0.0000143400000000 ] - [ 0.0000497800000000, -0.0001953800000000, 0.0001659300000000 ] - [ -0.0001031600000000, 0.0000162700000000, -0.0000771200000000 ] - [ 0.0026336900000000, -0.0002279900000000, 0.0003295300000000 ] - [ -0.0012438100000000, 0.0001362900000000, -0.0006222000000000 ] - [ 0.0000017600000000, -0.0002690500000000, -0.0001922000000000 ] - [ -0.0001507400000000, 0.0000429200000000, 0.0000792900000000 ] - [ 0.0003028800000000, 0.0001826900000000, -0.0009331000000000 ] - [ -0.0003096700000000, -0.0001521200000000, 0.0002774300000000 ] - [ 0.0007549000000000, 0.0000131000000000, 0.0001316800000000 ] - [ -0.0005298800000000, -0.0001255300000000, -0.0001734300000000 ] - [ 0.0002857600000000, -0.0001521500000000, 0.0001010500000000 ] - [ -0.0002686200000000, 0.0001742000000000, -0.0000919500000000 ] - [ 0.0074210100000000, 0.0031055100000000, -0.0007220900000000 ] - [ -0.0025096200000000, -0.0001531300000000, -0.0001318100000000 ] - [ 0.0002475200000000, -0.0001384300000000, 0.0000550300000000 ] - [ -0.0004575100000000, 0.0001036400000000, -0.0000917100000000 ] - [ 0.0103499200000000, 0.0074141500000000, 0.0100014500000000 ] - [ -0.0016723600000000, 0.0000541500000000, 0.0002219700000000 ] - [ 0.0004788700000000, 0.0000846300000000, -0.0002130900000000 ] - [ -0.0006603700000000, -0.0003402100000000, 0.0000848800000000 ] - [ 0.0000792100000000, 0.0009175600000000, 0.0000903700000000 ] - [ -0.0008782700000000, -0.0013047300000000, -0.0002726500000000 ] - [ -0.0011191300000000, -0.0015290800000000, 0.0019203700000000 ] - [ -0.0006235100000000, 0.0019452800000000, 0.0000039900000000 ] - [ 0.0014725800000000, -0.0002983100000000, 0.0000029800000000 ] - [ -0.0006309400000000, -0.0000531600000000, 0.0000202000000000 ] - [ 0.0055798200000000, 0.0013997600000000, 0.0008320900000000 ] - [ -0.0014029000000000, 0.0000029200000000, 0.0001925800000000 ] - [ 0.0005052200000000, -0.0004486100000000, 0.0001408900000000 ] - [ -0.0005539600000000, 0.0002592200000000, -0.0000442700000000 ] - [ 0.0006370500000000, -0.0000266500000000, -0.0000658800000000 ] - [ -0.0005760700000000, 0.0000612400000000, -0.0000825700000000 ] - [ 0.0002496000000000, 0.0001327800000000, -0.0000165700000000 ] - [ -0.0003726200000000, -0.0002812000000000, 0.0000502200000000 ] - [ 0.0001523800000000, -0.0006768200000000, -0.0006125800000000 ] - [ -0.0003888700000000, 0.0000616500000000, 0.0002184400000000 ] - [ 0.0015498300000000, 0.0006267400000000, -0.0001105200000000 ] - [ -0.0007361500000000, -0.0000658800000000, 0.0001234800000000 ] - [ 0.0003819100000000, 0.0000467400000000, 0.0000151700000000 ] - [ -0.0002430900000000, 0.0000252100000000, -0.0000222700000000 ] - [ -0.0004768000000000, 0.0007706200000000, -0.0007479800000000 ] - [ -0.0003251800000000, -0.0000521300000000, 0.0003259300000000 ] - [ 0.0001218400000000, -0.0002551500000000, -0.0000852400000000 ] - [ 0.0000499200000000, 0.0000640900000000, 0.0001461900000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0568807500000000, 0.0284240000000000, 0.0361654600000000 ] - [ -0.0029652500000000, -0.0022404300000000, 0.0003954900000000 ] - [ -0.0019128200000000, -0.0022421000000000, 0.0005047100000000 ] - [ -0.0024791700000000, -0.0022437500000000, 0.0004270300000000 ] - [ -0.0022996700000000, -0.0019467100000000, -0.0006674800000000 ] - [ -0.0023390900000000, -0.0024269700000000, -0.0001490000000000 ] - [ -0.0023424700000000, -0.0024294900000000, -0.0007636900000000 ] - [ -0.0022983400000000, -0.0014657300000000, 0.0001273400000000 ] - [ 0.0022649400000000, 0.0013621300000000, 0.0011879600000000 ] - [ 0.0017334600000000, 0.0022584400000000, -0.0006310600000000 ] - [ 0.0024339700000000, 0.0022573000000000, -0.0003200700000000 ] - [ 0.0019689000000000, 0.0020817200000000, -0.0005555100000000 ] - [ -0.0018372100000000, 0.0023053100000000, -0.0005434400000000 ] - [ -0.0024141300000000, 0.0021823000000000, -0.0004130400000000 ] - [ -0.0010135600000000, 0.0018230600000000, -0.0012160000000000 ] - [ -0.0025998200000000, 0.0022531800000000, -0.0004008200000000 ] - [ 0.0002607200000000, -0.0018344400000000, -0.0046705200000000 ] - [ 0.0013763100000000, -0.0023063000000000, 0.0000113900000000 ] - [ 0.0023056900000000, -0.0022530600000000, -0.0004876300000000 ] - [ 0.0020579500000000, -0.0021824600000000, -0.0004070900000000 ] - [ 0.0025850000000000, -0.0034617200000000, 0.0007289400000000 ] - [ 0.0015218900000000, -0.0016793300000000, 0.0004984600000000 ] - [ 0.0025885000000000, -0.0008765600000000, 0.0003476300000000 ] - [ 0.0015226000000000, -0.0024267300000000, 0.0003606700000000 ] - [ -0.0042450600000000, 0.0034527800000000, 0.0004112700000000 ] - [ -0.0042682300000000, 0.0008666500000000, 0.0007314800000000 ] - [ -0.0023556600000000, 0.0016796100000000, 0.0004275400000000 ] - [ -0.0023516000000000, 0.0024238400000000, 0.0005017900000000 ] - [ 0.0024256800000000, 0.0023569500000000, 0.0004626000000000 ] - [ 0.0017970800000000, 0.0018959600000000, 0.0004500800000000 ] - [ -0.0074234100000000, -0.0099179300000000, 0.0030004900000000 ] - [ 0.0014638200000000, 0.0023580600000000, 0.0003377600000000 ] - [ 0.0000952300000000, -0.0003829100000000, 0.0000080300000000 ] - [ -0.0001701900000000, -0.0000583600000000, 0.0000350900000000 ] - [ -0.0063192100000000, 0.0037917900000000, -0.0052703300000000 ] - [ -0.0017298200000000, -0.0004503200000000, 0.0000977100000000 ] - [ 0.0024229700000000, 0.0027884000000000, 0.0015703200000000 ] - [ -0.0010415200000000, -0.0003536000000000, -0.0001757100000000 ] - [ 0.0009867600000000, -0.0001102900000000, 0.0002625700000000 ] - [ -0.0005725400000000, 0.0001351800000000, 0.0000116500000000 ] - [ -0.0021167500000000, -0.0018424100000000, 0.0006306000000000 ] - [ -0.0022838800000000, -0.0023081300000000, 0.0002856900000000 ] - [ -0.0022846600000000, -0.0023083800000000, 0.0004351600000000 ] - [ -0.0021124200000000, -0.0020613100000000, 0.0004539600000000 ] - [ 0.0006543500000000, -0.0009761100000000, -0.0014394200000000 ] - [ -0.0029108900000000, -0.0023213500000000, -0.0003271500000000 ] - [ -0.0018624300000000, -0.0023232500000000, -0.0004818900000000 ] - [ -0.0024539900000000, -0.0022261700000000, -0.0004149700000000 ] - [ 0.0023801500000000, 0.0025582700000000, -0.0002455000000000 ] - [ 0.0018480300000000, 0.0019833300000000, -0.0005366500000000 ] - [ 0.0029133700000000, 0.0017438300000000, 0.0005706300000000 ] - [ 0.0007650700000000, 0.0025582200000000, -0.0011219700000000 ] - [ -0.0035300700000000, 0.0044125100000000, 0.0016687900000000 ] - [ -0.0035375200000000, 0.0021848300000000, -0.0013632300000000 ] - [ -0.0022378200000000, 0.0017795300000000, -0.0002211100000000 ] - [ -0.0022347800000000, 0.0022568300000000, -0.0005964300000000 ] - [ 0.0026906500000000, -0.0044341900000000, -0.0015632600000000 ] - [ 0.0015132900000000, -0.0017813300000000, -0.0006064400000000 ] - [ 0.0026951100000000, -0.0021856500000000, -0.0001788000000000 ] - [ 0.0015117800000000, -0.0022583500000000, -0.0001978200000000 ] - [ 0.0024628600000000, -0.0022072600000000, -0.0000720600000000 ] - [ 0.0018959000000000, -0.0020956900000000, 0.0003730900000000 ] - [ 0.0022917500000000, -0.0022585100000000, 0.0004666900000000 ] - [ 0.0020469500000000, -0.0021936200000000, 0.0004297800000000 ] - [ -0.0018543800000000, 0.0020952500000000, 0.0003848400000000 ] - [ -0.0024033000000000, 0.0021929400000000, 0.0004136600000000 ] - [ -0.0018382400000000, 0.0022065000000000, 0.0002837600000000 ] - [ -0.0025735900000000, 0.0022581600000000, 0.0002373000000000 ] - [ 0.0024208300000000, 0.0021557000000000, 0.0003848900000000 ] - [ 0.0017423200000000, 0.0021082900000000, 0.0006131800000000 ] - [ 0.0023646000000000, 0.0021052800000000, 0.0004016000000000 ] - [ 0.0020293700000000, 0.0021583900000000, 0.0004928000000000 ] - [ 0.0005316000000000, 0.0001587800000000, -0.0001328700000000 ] - [ -0.0004094100000000, -0.0000555900000000, 0.0000519100000000 ] - [ 0.0002081100000000, -0.0001079700000000, -0.0000593200000000 ] - [ -0.0002588100000000, 0.0000358400000000, 0.0000186800000000 ] - [ 0.0001480100000000, -0.0001153300000000, -0.0000063700000000 ] - [ -0.0001351400000000, 0.0000720800000000, -0.0000096700000000 ] - [ 0.0002557200000000, 0.0001726200000000, 0.0003302800000000 ] - [ -0.0005272600000000, -0.0002194700000000, -0.0002330500000000 ] - [ -0.0001780600000000, -0.0000300300000000, -0.0000095000000000 ] - [ 0.0001794000000000, 0.0000549000000000, -0.0000531700000000 ] - [ -0.0136748900000000, -0.0145270700000000, -0.0206057700000000 ] - [ 0.0004675200000000, 0.0000342900000000, -0.0000425100000000 ] - [ -0.0000319500000000, 0.0007983200000000, -0.0006981800000000 ] - [ 0.0004390000000000, -0.0004302900000000, 0.0005678200000000 ] - [ 0.0000459800000000, -0.0002307300000000, -0.0002208600000000 ] - [ 0.0002235800000000, 0.0001909000000000, 0.0001962700000000 ] - [ -0.0000311200000000, 0.0001087700000000, 0.0006211300000000 ] - [ 0.0006511500000000, -0.0004453100000000, -0.0006199300000000 ] - [ -0.0001242800000000, 0.0000222500000000, 0.0000543900000000 ] - [ 0.0000866900000000, 0.0000589100000000, -0.0001329500000000 ] - [ -0.0002322600000000, 0.0000108800000000, -0.0000640100000000 ] - [ 0.0001602900000000, 0.0000423000000000, 0.0000491500000000 ] - [ -0.0007455900000000, -0.0004838400000000, 0.0000764100000000 ] - [ 0.0003480700000000, 0.0002454100000000, 0.0002323400000000 ] - [ -0.0023729400000000, 0.0003587400000000, -0.0003217000000000 ] - [ 0.0007327000000000, 0.0001980800000000, -0.0002286400000000 ] - [ -0.0008790700000000, 0.0008121000000000, 0.0004285200000000 ] - [ 0.0003976800000000, -0.0000972800000000, -0.0000143100000000 ] - [ -0.0000500000000000, 0.0001974000000000, -0.0001669400000000 ] - [ 0.0001042400000000, -0.0000151100000000, 0.0000764100000000 ] - [ -0.0028338500000000, 0.0003060100000000, -0.0002139800000000 ] - [ 0.0012496100000000, -0.0001377800000000, 0.0006193600000000 ] - [ -0.0000021300000000, 0.0002722500000000, 0.0001939500000000 ] - [ 0.0001521900000000, -0.0000417300000000, -0.0000783700000000 ] - [ -0.0003112900000000, -0.0001845300000000, 0.0009333500000000 ] - [ 0.0003109700000000, 0.0001499600000000, -0.0002748800000000 ] - [ -0.0007537400000000, -0.0000169900000000, -0.0001323600000000 ] - [ 0.0005296700000000, 0.0001256200000000, 0.0001753800000000 ] - [ -0.0002838500000000, 0.0001533900000000, -0.0001005700000000 ] - [ 0.0002675000000000, -0.0001750100000000, 0.0000928700000000 ] - [ -0.0071483600000000, -0.0029370700000000, 0.0004029100000000 ] - [ 0.0023555600000000, 0.0003073200000000, 0.0001349700000000 ] - [ -0.0004051500000000, 0.0002992600000000, -0.0000516500000000 ] - [ 0.0002949000000000, 0.0000590600000000, 0.0000915000000000 ] - [ -0.0106388500000000, -0.0078300700000000, -0.0102998000000000 ] - [ 0.0015103100000000, -0.0002161200000000, -0.0002205300000000 ] - [ -0.0006372000000000, -0.0002361400000000, 0.0002127600000000 ] - [ 0.0005013900000000, 0.0001806600000000, -0.0000852600000000 ] - [ 0.0000910700000000, -0.0007516200000000, -0.0000859400000000 ] - [ 0.0010444500000000, 0.0014769200000000, 0.0002751700000000 ] - [ 0.0012824500000000, 0.0016915300000000, -0.0019272100000000 ] - [ 0.0007756800000000, -0.0017930000000000, -0.0000063200000000 ] - [ -0.0013228200000000, 0.0001404200000000, -0.0000031300000000 ] - [ 0.0007898300000000, -0.0001019900000000, -0.0000211100000000 ] - [ -0.0054366700000000, -0.0015353600000000, -0.0008542200000000 ] - [ 0.0015633500000000, -0.0001636800000000, -0.0001915900000000 ] - [ -0.0006653600000000, 0.0006055600000000, -0.0001404700000000 ] - [ 0.0003954900000000, -0.0000991800000000, 0.0000423700000000 ] - [ -0.0008092700000000, 0.0001926100000000, 0.0000710700000000 ] - [ 0.0004189500000000, 0.0000978600000000, 0.0000845000000000 ] - [ -0.0004074600000000, -0.0002916000000000, 0.0000172000000000 ] - [ 0.0002121300000000, 0.0001231300000000, -0.0000490300000000 ] - [ -0.0003035900000000, 0.0005198500000000, 0.0006154400000000 ] - [ 0.0002272600000000, -0.0002232800000000, -0.0002218100000000 ] - [ -0.0013946200000000, -0.0004734600000000, 0.0001154000000000 ] - [ 0.0008983400000000, 0.0002238700000000, -0.0001242200000000 ] - [ -0.0002221800000000, 0.0001171400000000, -0.0000160100000000 ] - [ 0.0004028300000000, 0.0001345400000000, 0.0000221200000000 ] - [ 0.0006418800000000, -0.0009352300000000, 0.0007514500000000 ] - [ 0.0004792500000000, -0.0001064000000000, -0.0003263200000000 ] - [ 0.0000399700000000, 0.0000973200000000, 0.0000864100000000 ] - [ 0.0001073300000000, -0.0002222100000000, -0.0001486600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0381936200000000, -0.0381936200000000, -0.0804088600000000 ] - [ -0.0021401300000000, -0.0022497000000000, 0.0001664800000000 ] - [ -0.0022497000000000, -0.0021401300000000, 0.0001664800000000 ] - [ -0.0021733000000000, -0.0021733000000000, 0.0003466500000000 ] - [ -0.0016189500000000, -0.0024130000000000, -0.0002626200000000 ] - [ -0.0025104100000000, -0.0025104100000000, -0.0005800600000000 ] - [ -0.0018959100000000, -0.0018959100000000, -0.0005779000000000 ] - [ -0.0024130000000000, -0.0016189500000000, -0.0002626200000000 ] - [ 0.0005464300000000, 0.0005464300000000, 0.0024816700000000 ] - [ 0.0023768300000000, 0.0020648200000000, -0.0006632300000000 ] - [ 0.0020648200000000, 0.0023768300000000, -0.0006632300000000 ] - [ 0.0023024300000000, 0.0023024300000000, -0.0005056400000000 ] - [ -0.0022879600000000, 0.0017347600000000, -0.0003134100000000 ] - [ -0.0021594900000000, 0.0021533500000000, -0.0005273600000000 ] - [ -0.0029472800000000, 0.0064510000000000, 0.0061081200000000 ] - [ -0.0021463100000000, 0.0022326100000000, -0.0005356000000000 ] - [ 0.0064510000000000, -0.0029472800000000, 0.0061081200000000 ] - [ 0.0017347600000000, -0.0022879600000000, -0.0003134100000000 ] - [ 0.0022326100000000, -0.0021463100000000, -0.0005356000000000 ] - [ 0.0021533500000000, -0.0021594900000000, -0.0005273600000000 ] - [ 0.0020948700000000, -0.0021488800000000, -0.0008559000000000 ] - [ 0.0021066200000000, -0.0021737100000000, 0.0002060100000000 ] - [ 0.0024730100000000, -0.0024800500000000, -0.0008555700000000 ] - [ 0.0022418100000000, -0.0022460000000000, 0.0002058000000000 ] - [ -0.0024800500000000, 0.0024730100000000, -0.0008555700000000 ] - [ -0.0021488800000000, 0.0020948700000000, -0.0008559000000000 ] - [ -0.0022460000000000, 0.0022418100000000, 0.0002058000000000 ] - [ -0.0021737100000000, 0.0021066200000000, 0.0002060100000000 ] - [ 0.0022069100000000, 0.0020839900000000, -0.0001703900000000 ] - [ 0.0021965900000000, 0.0021965900000000, 0.0001998800000000 ] - [ 0.0047272400000000, 0.0047272400000000, -0.0038287400000000 ] - [ 0.0020839900000000, 0.0022069100000000, -0.0001703900000000 ] - [ 0.0001387200000000, 0.0000338800000000, -0.0001726900000000 ] - [ -0.0000269100000000, 0.0001276900000000, -0.0000517500000000 ] - [ 0.0051929000000000, -0.0025764800000000, 0.0009565400000000 ] - [ -0.0007502900000000, -0.0007384100000000, -0.0002776000000000 ] - [ -0.0025764800000000, 0.0051929000000000, 0.0009565400000000 ] - [ 0.0000338800000000, 0.0001387200000000, -0.0001726900000000 ] - [ -0.0007384100000000, -0.0007502900000000, -0.0002776000000000 ] - [ 0.0001276900000000, -0.0000269100000000, -0.0000517500000000 ] - [ -0.0021981700000000, -0.0023793200000000, 0.0010240700000000 ] - [ -0.0021821200000000, -0.0021821200000000, 0.0008596500000000 ] - [ -0.0020324000000000, -0.0020324000000000, 0.0008596400000000 ] - [ -0.0023793200000000, -0.0021981700000000, 0.0010240700000000 ] - [ -0.0032026400000000, -0.0032026400000000, 0.0085901600000000 ] - [ -0.0020729300000000, -0.0022273800000000, -0.0003706500000000 ] - [ -0.0022273800000000, -0.0020729300000000, -0.0003706500000000 ] - [ -0.0021595000000000, -0.0021595000000000, -0.0003969600000000 ] - [ 0.0019913600000000, 0.0028670600000000, 0.0000519900000000 ] - [ 0.0022809700000000, 0.0022809700000000, -0.0003162200000000 ] - [ 0.0011782300000000, 0.0011782300000000, 0.0000173300000000 ] - [ 0.0028670600000000, 0.0019913600000000, 0.0000519900000000 ] - [ -0.0031098200000000, 0.0033031900000000, 0.0008267600000000 ] - [ -0.0000768200000000, 0.0019351400000000, 0.0008216100000000 ] - [ -0.0023398300000000, 0.0023519600000000, -0.0004201900000000 ] - [ -0.0019662200000000, 0.0019437800000000, -0.0004195400000000 ] - [ 0.0019351400000000, -0.0000768200000000, 0.0008216100000000 ] - [ 0.0019437800000000, -0.0019662200000000, -0.0004195400000000 ] - [ 0.0033031900000000, -0.0031098200000000, 0.0008267600000000 ] - [ 0.0023519600000000, -0.0023398300000000, -0.0004201900000000 ] - [ 0.0016758200000000, -0.0020310200000000, 0.0020650900000000 ] - [ 0.0021192500000000, -0.0021302800000000, 0.0009662800000000 ] - [ 0.0022127200000000, -0.0019843600000000, 0.0007598000000000 ] - [ 0.0021741400000000, -0.0021585300000000, 0.0006284100000000 ] - [ -0.0021302800000000, 0.0021192500000000, 0.0009662800000000 ] - [ -0.0021585300000000, 0.0021741400000000, 0.0006284100000000 ] - [ -0.0020310200000000, 0.0016758200000000, 0.0020650900000000 ] - [ -0.0019843600000000, 0.0022127200000000, 0.0007598000000000 ] - [ 0.0021301800000000, 0.0021301800000000, 0.0019869400000000 ] - [ 0.0023605400000000, 0.0021462300000000, 0.0009050100000000 ] - [ 0.0021462300000000, 0.0023605400000000, 0.0009050100000000 ] - [ 0.0022383200000000, 0.0022383200000000, 0.0005800500000000 ] - [ -0.0000354600000000, -0.0004604500000000, 0.0006331200000000 ] - [ -0.0000750100000000, -0.0001646100000000, 0.0000993600000000 ] - [ 0.0003319500000000, 0.0009799900000000, 0.0004600900000000 ] - [ -0.0000470100000000, 0.0000930300000000, 0.0000628000000000 ] - [ -0.0001646100000000, -0.0000750100000000, 0.0000993600000000 ] - [ 0.0000930300000000, -0.0000470100000000, 0.0000628000000000 ] - [ -0.0004604500000000, -0.0000354600000000, 0.0006331200000000 ] - [ 0.0009799900000000, 0.0003319500000000, 0.0004600900000000 ] - [ -0.0000589200000000, 0.0000828600000000, 0.0003528100000000 ] - [ -0.0000116700000000, -0.0000116700000000, 0.0001781400000000 ] - [ 0.0166054600000000, 0.0166054600000000, 0.0258335000000000 ] - [ 0.0000828600000000, -0.0000589200000000, 0.0003528100000000 ] - [ 0.0007542600000000, 0.0007542600000000, 0.0008455500000000 ] - [ -0.0000406000000000, -0.0000997900000000, 0.0004931400000000 ] - [ -0.0000997900000000, -0.0000406000000000, 0.0004931400000000 ] - [ -0.0001096200000000, -0.0001096200000000, 0.0002874600000000 ] - [ 0.0000016300000000, 0.0000016300000000, -0.0010131200000000 ] - [ 0.0003520400000000, -0.0002809700000000, -0.0006678100000000 ] - [ -0.0002809700000000, 0.0003520400000000, -0.0006678100000000 ] - [ -0.0000433300000000, -0.0000433300000000, -0.0002350600000000 ] - [ -0.0000905500000000, -0.0000773800000000, -0.0004404600000000 ] - [ -0.0000468800000000, -0.0000468800000000, -0.0001885700000000 ] - [ 0.0013251300000000, 0.0013251300000000, -0.0015816100000000 ] - [ -0.0000773800000000, -0.0000905500000000, -0.0004404600000000 ] - [ 0.0000219500000000, 0.0005606900000000, 0.0019392200000000 ] - [ 0.0000093300000000, 0.0000391200000000, 0.0003202400000000 ] - [ -0.0000610900000000, -0.0007571300000000, 0.0006761800000000 ] - [ 0.0000304300000000, -0.0000381100000000, 0.0002446900000000 ] - [ 0.0000391200000000, 0.0000093300000000, 0.0003202400000000 ] - [ -0.0000381100000000, 0.0000304300000000, 0.0002446900000000 ] - [ 0.0005606900000000, 0.0000219500000000, 0.0019392200000000 ] - [ -0.0007571300000000, -0.0000610900000000, 0.0006761800000000 ] - [ -0.0001060600000000, -0.0002559300000000, -0.0004004500000000 ] - [ 0.0000468400000000, -0.0000557500000000, -0.0002849300000000 ] - [ -0.0006809800000000, 0.0003171800000000, -0.0012854700000000 ] - [ 0.0001907600000000, 0.0000885000000000, -0.0005641000000000 ] - [ 0.0003171800000000, -0.0006809800000000, -0.0012854700000000 ] - [ -0.0002559300000000, -0.0001060600000000, -0.0004004500000000 ] - [ 0.0000885000000000, 0.0001907600000000, -0.0005641000000000 ] - [ -0.0000557500000000, 0.0000468400000000, -0.0002849300000000 ] - [ -0.0009689600000000, -0.0004991700000000, 0.0056135400000000 ] - [ -0.0012876800000000, -0.0001883600000000, 0.0008719600000000 ] - [ 0.0001399600000000, -0.0000379100000000, 0.0001474200000000 ] - [ -0.0001869800000000, 0.0001111800000000, 0.0001087600000000 ] - [ 0.0135509700000000, 0.0135509700000000, 0.0181859500000000 ] - [ 0.0001048300000000, -0.0000354200000000, 0.0002675900000000 ] - [ -0.0000354200000000, 0.0001048300000000, 0.0002675900000000 ] - [ -0.0000937000000000, -0.0000937000000000, 0.0000566100000000 ] - [ 0.0010687700000000, -0.0004357800000000, 0.0004595800000000 ] - [ -0.0004619200000000, -0.0004619200000000, 0.0005139400000000 ] - [ 0.0003865000000000, 0.0003865000000000, 0.0010995800000000 ] - [ -0.0004357800000000, 0.0010687700000000, 0.0004595800000000 ] - [ -0.0001883600000000, -0.0012876800000000, 0.0008719600000000 ] - [ 0.0001111800000000, -0.0001869800000000, 0.0001087600000000 ] - [ -0.0004991700000000, -0.0009689600000000, 0.0056135400000000 ] - [ -0.0000379100000000, 0.0001399600000000, 0.0001474200000000 ] - [ -0.0000166600000000, 0.0008678400000000, -0.0008316600000000 ] - [ -0.0002603500000000, 0.0002255900000000, -0.0001956300000000 ] - [ 0.0011986700000000, -0.0008985600000000, -0.0018718300000000 ] - [ -0.0003038000000000, -0.0001936200000000, -0.0000995300000000 ] - [ -0.0002080300000000, 0.0002163400000000, -0.0002109500000000 ] - [ 0.0000038000000000, 0.0000038000000000, -0.0002077600000000 ] - [ -0.0010739300000000, -0.0010739300000000, -0.0017155200000000 ] - [ 0.0002163400000000, -0.0002080300000000, -0.0002109500000000 ] - [ 0.0007132600000000, 0.0007132600000000, -0.0024010200000000 ] - [ -0.0001650400000000, 0.0002148200000000, -0.0001494300000000 ] - [ 0.0002148200000000, -0.0001650400000000, -0.0001494300000000 ] - [ 0.0000122600000000, 0.0000122600000000, -0.0000530800000000 ] - [ -0.0008985600000000, 0.0011986700000000, -0.0018718300000000 ] - [ 0.0008678400000000, -0.0000166600000000, -0.0008316600000000 ] - [ -0.0001936200000000, -0.0003038000000000, -0.0000995300000000 ] - [ 0.0002255900000000, -0.0002603500000000, -0.0001956300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0333087000000000, 0.0333087000000000, 0.0811068900000000 ] - [ -0.0022333300000000, -0.0021234600000000, 0.0007155700000000 ] - [ -0.0021234600000000, -0.0022333300000000, 0.0007155700000000 ] - [ -0.0022001600000000, -0.0022001600000000, 0.0005344600000000 ] - [ -0.0027530200000000, -0.0019602300000000, -0.0006211700000000 ] - [ -0.0018633000000000, -0.0018633000000000, -0.0003062200000000 ] - [ -0.0024790300000000, -0.0024790300000000, -0.0003058800000000 ] - [ -0.0019602300000000, -0.0027530200000000, -0.0006211700000000 ] - [ 0.0038060800000000, 0.0038060800000000, -0.0033297300000000 ] - [ 0.0019966900000000, 0.0023083600000000, -0.0002203500000000 ] - [ 0.0023083600000000, 0.0019966900000000, -0.0002203500000000 ] - [ 0.0020705400000000, 0.0020705400000000, -0.0003764500000000 ] - [ -0.0020841700000000, 0.0026373000000000, -0.0005708700000000 ] - [ -0.0022140000000000, 0.0022198600000000, -0.0003553000000000 ] - [ -0.0014340400000000, -0.0020270800000000, -0.0069406800000000 ] - [ -0.0022271400000000, 0.0021405400000000, -0.0003476500000000 ] - [ -0.0020270800000000, -0.0014340400000000, -0.0069406800000000 ] - [ 0.0026373000000000, -0.0020841700000000, -0.0005708700000000 ] - [ 0.0021405400000000, -0.0022271400000000, -0.0003476500000000 ] - [ 0.0022198600000000, -0.0022140000000000, -0.0003553000000000 ] - [ 0.0022848800000000, -0.0022083900000000, 0.0017400600000000 ] - [ 0.0022656300000000, -0.0021975900000000, 0.0006764900000000 ] - [ 0.0019019400000000, -0.0018995500000000, 0.0017425400000000 ] - [ 0.0021301700000000, -0.0021280500000000, 0.0006756800000000 ] - [ -0.0018995500000000, 0.0019019400000000, 0.0017425400000000 ] - [ -0.0022083900000000, 0.0022848800000000, 0.0017400600000000 ] - [ -0.0021280500000000, 0.0021301700000000, 0.0006756800000000 ] - [ -0.0021975900000000, 0.0022656300000000, 0.0006764900000000 ] - [ 0.0021658300000000, 0.0022890200000000, 0.0010517700000000 ] - [ 0.0021777800000000, 0.0021777800000000, 0.0006817500000000 ] - [ -0.0004055000000000, -0.0004055000000000, 0.0047370300000000 ] - [ 0.0022890200000000, 0.0021658300000000, 0.0010517700000000 ] - [ -0.0001384300000000, -0.0000311600000000, 0.0001745300000000 ] - [ 0.0000268300000000, -0.0001276600000000, 0.0000518600000000 ] - [ -0.0052168900000000, 0.0025896300000000, -0.0009397900000000 ] - [ 0.0007514100000000, 0.0007445100000000, 0.0002809600000000 ] - [ 0.0025896300000000, -0.0052168900000000, -0.0009397900000000 ] - [ -0.0000311600000000, -0.0001384300000000, 0.0001745300000000 ] - [ 0.0007445100000000, 0.0007514100000000, 0.0002809600000000 ] - [ -0.0001276600000000, 0.0000268300000000, 0.0000518600000000 ] - [ -0.0021756900000000, -0.0019966000000000, -0.0001419500000000 ] - [ -0.0021929900000000, -0.0021929900000000, 0.0000221800000000 ] - [ -0.0023411700000000, -0.0023411700000000, 0.0000219300000000 ] - [ -0.0019966000000000, -0.0021756900000000, -0.0001419500000000 ] - [ -0.0011553600000000, -0.0011553600000000, -0.0095916900000000 ] - [ -0.0023016100000000, -0.0021460200000000, -0.0005089200000000 ] - [ -0.0021460200000000, -0.0023016100000000, -0.0005089200000000 ] - [ -0.0022135800000000, -0.0022135800000000, -0.0004847000000000 ] - [ 0.0023814300000000, 0.0015070300000000, -0.0009330400000000 ] - [ 0.0020923900000000, 0.0020923900000000, -0.0005663300000000 ] - [ 0.0031999500000000, 0.0031999500000000, -0.0008951500000000 ] - [ 0.0015070300000000, 0.0023814300000000, -0.0009330400000000 ] - [ -0.0012651400000000, 0.0010705600000000, -0.0017080300000000 ] - [ -0.0043102500000000, 0.0024498000000000, -0.0017133200000000 ] - [ -0.0020327500000000, 0.0020202500000000, -0.0004601300000000 ] - [ -0.0024065800000000, 0.0024311300000000, -0.0004595200000000 ] - [ 0.0024498000000000, -0.0043102500000000, -0.0017133200000000 ] - [ 0.0024311300000000, -0.0024065800000000, -0.0004595200000000 ] - [ 0.0010705600000000, -0.0012651400000000, -0.0017080300000000 ] - [ 0.0020202500000000, -0.0020327500000000, -0.0004601300000000 ] - [ 0.0027019800000000, -0.0023427300000000, -0.0011869900000000 ] - [ 0.0022526400000000, -0.0022418600000000, -0.0000841500000000 ] - [ 0.0021610500000000, -0.0023897800000000, 0.0001218600000000 ] - [ 0.0021983400000000, -0.0022147300000000, 0.0002544800000000 ] - [ -0.0022418600000000, 0.0022526400000000, -0.0000841500000000 ] - [ -0.0022147300000000, 0.0021983400000000, 0.0002544800000000 ] - [ -0.0023427300000000, 0.0027019800000000, -0.0011869900000000 ] - [ -0.0023897800000000, 0.0021610500000000, 0.0001218600000000 ] - [ 0.0022419700000000, 0.0022419700000000, -0.0011052200000000 ] - [ 0.0020136500000000, 0.0022281300000000, -0.0000228000000000 ] - [ 0.0022281300000000, 0.0020136500000000, -0.0000228000000000 ] - [ 0.0021353600000000, 0.0021353600000000, 0.0003023900000000 ] - [ 0.0000363300000000, 0.0004604300000000, -0.0006342300000000 ] - [ 0.0000739100000000, 0.0001641800000000, -0.0000994700000000 ] - [ -0.0003302300000000, -0.0009792700000000, -0.0004610900000000 ] - [ 0.0000464500000000, -0.0000932900000000, -0.0000627800000000 ] - [ 0.0001641800000000, 0.0000739100000000, -0.0000994700000000 ] - [ -0.0000932900000000, 0.0000464500000000, -0.0000627800000000 ] - [ 0.0004604300000000, 0.0000363300000000, -0.0006342300000000 ] - [ -0.0009792700000000, -0.0003302300000000, -0.0004610900000000 ] - [ 0.0000592100000000, -0.0000820300000000, -0.0003516800000000 ] - [ 0.0000114500000000, 0.0000114500000000, -0.0001768000000000 ] - [ -0.0157374400000000, -0.0157374400000000, -0.0250926900000000 ] - [ -0.0000820300000000, 0.0000592100000000, -0.0003516800000000 ] - [ -0.0007559400000000, -0.0007559400000000, -0.0008345200000000 ] - [ 0.0000408800000000, 0.0000986700000000, -0.0004905200000000 ] - [ 0.0000986700000000, 0.0000408800000000, -0.0004905200000000 ] - [ 0.0001104000000000, 0.0001104000000000, -0.0002865600000000 ] - [ 0.0000000900000000, 0.0000000900000000, 0.0010153900000000 ] - [ -0.0003531700000000, 0.0002810300000000, 0.0006661500000000 ] - [ 0.0002810300000000, -0.0003531700000000, 0.0006661500000000 ] - [ 0.0000434300000000, 0.0000434300000000, 0.0002342700000000 ] - [ 0.0000901100000000, 0.0000784900000000, 0.0004396200000000 ] - [ 0.0000471000000000, 0.0000471000000000, 0.0001879100000000 ] - [ -0.0013364200000000, -0.0013364200000000, 0.0015798700000000 ] - [ 0.0000784900000000, 0.0000901100000000, 0.0004396200000000 ] - [ 0.0000112100000000, -0.0006325000000000, -0.0018947200000000 ] - [ -0.0000111600000000, -0.0000394600000000, -0.0003171800000000 ] - [ 0.0000590400000000, 0.0007625500000000, -0.0006718000000000 ] - [ -0.0000300700000000, 0.0000376900000000, -0.0002436100000000 ] - [ -0.0000394600000000, -0.0000111600000000, -0.0003171800000000 ] - [ 0.0000376900000000, -0.0000300700000000, -0.0002436100000000 ] - [ -0.0006325000000000, 0.0000112100000000, -0.0018947200000000 ] - [ 0.0007625500000000, 0.0000590400000000, -0.0006718000000000 ] - [ 0.0001072100000000, 0.0002577100000000, 0.0003997200000000 ] - [ -0.0000470600000000, 0.0000562900000000, 0.0002842900000000 ] - [ 0.0006875500000000, -0.0003213600000000, 0.0012850800000000 ] - [ -0.0001920100000000, -0.0000892400000000, 0.0005632200000000 ] - [ -0.0003213600000000, 0.0006875500000000, 0.0012850800000000 ] - [ 0.0002577100000000, 0.0001072100000000, 0.0003997200000000 ] - [ -0.0000892400000000, -0.0001920100000000, 0.0005632200000000 ] - [ 0.0000562900000000, -0.0000470600000000, 0.0002842900000000 ] - [ 0.0010236800000000, 0.0006332700000000, -0.0057701200000000 ] - [ 0.0011272800000000, 0.0003490900000000, -0.0008813100000000 ] - [ -0.0002997200000000, 0.0001993800000000, -0.0001454900000000 ] - [ 0.0000260000000000, 0.0000477600000000, -0.0001104000000000 ] - [ -0.0142240200000000, -0.0142240200000000, -0.0185847600000000 ] - [ -0.0002631100000000, -0.0001237900000000, -0.0002685200000000 ] - [ -0.0001237900000000, -0.0002631100000000, -0.0002685200000000 ] - [ -0.0000652000000000, -0.0000652000000000, -0.0000574500000000 ] - [ -0.0009095000000000, 0.0005918300000000, -0.0004598900000000 ] - [ 0.0006290100000000, 0.0006290100000000, -0.0005186800000000 ] - [ -0.0002230600000000, -0.0002230600000000, -0.0011161800000000 ] - [ 0.0005918300000000, -0.0009095000000000, -0.0004598900000000 ] - [ 0.0003490900000000, 0.0011272800000000, -0.0008813100000000 ] - [ 0.0000477600000000, 0.0000260000000000, -0.0001104000000000 ] - [ 0.0006332700000000, 0.0010236800000000, -0.0057701200000000 ] - [ 0.0001993800000000, -0.0002997200000000, -0.0001454900000000 ] - [ -0.0001456700000000, -0.0007026300000000, 0.0008315300000000 ] - [ 0.0001004900000000, -0.0000654100000000, 0.0001951000000000 ] - [ -0.0013551000000000, 0.0010578800000000, 0.0018719000000000 ] - [ 0.0001457100000000, 0.0003516800000000, 0.0001013900000000 ] - [ 0.0000485600000000, -0.0003743800000000, 0.0002116700000000 ] - [ -0.0001619800000000, -0.0001619800000000, 0.0002096400000000 ] - [ 0.0009110600000000, 0.0009110600000000, 0.0017168000000000 ] - [ -0.0003743800000000, 0.0000485600000000, 0.0002116700000000 ] - [ -0.0005582000000000, -0.0005582000000000, 0.0024087200000000 ] - [ 0.0003250900000000, -0.0000560100000000, 0.0001501300000000 ] - [ -0.0000560100000000, 0.0003250900000000, 0.0001501300000000 ] - [ 0.0001469200000000, 0.0001469200000000, 0.0000534700000000 ] - [ 0.0010578800000000, -0.0013551000000000, 0.0018719000000000 ] - [ -0.0007026300000000, -0.0001456700000000, 0.0008315300000000 ] - [ 0.0003516800000000, 0.0001457100000000, 0.0001013900000000 ] - [ -0.0000654100000000, 0.0001004900000000, 0.0001951000000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0022836800000000, -0.0018353300000000, 0.0005805800000000 ] - [ -0.0020162300000000, -0.0023217100000000, 0.0004150800000000 ] - [ 0.0041326400000000, -0.0049747600000000, 0.0056717300000000 ] - [ -0.0004638800000000, -0.0020796200000000, -0.0003039500000000 ] - [ -0.0017783200000000, -0.0020717900000000, -0.0003667200000000 ] - [ -0.0027166500000000, -0.0023582900000000, -0.0004085000000000 ] - [ -0.0019274100000000, -0.0022588100000000, -0.0003960900000000 ] - [ -0.0023946000000000, -0.0019660600000000, -0.0007755400000000 ] - [ 0.0019761700000000, 0.0024046400000000, -0.0001133300000000 ] - [ 0.0024459700000000, 0.0021146600000000, -0.0004882300000000 ] - [ 0.0016532700000000, 0.0020157900000000, -0.0004803000000000 ] - [ 0.0025960100000000, 0.0023002800000000, -0.0005168600000000 ] - [ -0.0024412100000000, 0.0023429100000000, 0.0000161400000000 ] - [ -0.0016625600000000, 0.0020819700000000, -0.0014178600000000 ] - [ -0.0023352800000000, 0.0021320500000000, -0.0002772700000000 ] - [ -0.0020516600000000, 0.0022231800000000, -0.0005350400000000 ] - [ 0.0023213500000000, -0.0021513400000000, -0.0003492700000000 ] - [ 0.0020404300000000, -0.0022421900000000, -0.0006057100000000 ] - [ 0.0027102600000000, -0.0022909500000000, 0.0005377700000000 ] - [ 0.0019366000000000, -0.0020308400000000, -0.0009019100000000 ] - [ -0.0002626100000000, 0.0015701800000000, 0.0030203200000000 ] - [ 0.0032269300000000, -0.0025670800000000, 0.0004094600000000 ] - [ 0.0011948400000000, -0.0026385400000000, 0.0011853800000000 ] - [ 0.0027591600000000, -0.0022441300000000, 0.0003159000000000 ] - [ -0.0016140900000000, 0.0021296300000000, 0.0005705700000000 ] - [ -0.0031736700000000, 0.0017326200000000, -0.0002980300000000 ] - [ -0.0011465700000000, 0.0018042900000000, 0.0004751900000000 ] - [ -0.0046028400000000, 0.0059716200000000, -0.0021454500000000 ] - [ 0.0039187800000000, 0.0022883600000000, 0.0012009600000000 ] - [ 0.0084622100000000, -0.0005698600000000, -0.0047416300000000 ] - [ 0.0023562500000000, 0.0020527100000000, 0.0004690500000000 ] - [ 0.0020928800000000, 0.0025403000000000, 0.0003036700000000 ] - [ -0.0629282700000000, -0.0000039600000000, 0.0000000000000000 ] - [ 0.0016387200000000, -0.0001202700000000, 0.0000000000000000 ] - [ -0.0006706000000000, 0.0001199100000000, 0.0000000000000000 ] - [ 0.0008711700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007246400000000, 0.0036516900000000, 0.0000000000000000 ] - [ 0.0007339700000000, -0.0010436000000000, 0.0000000000000000 ] - [ 0.0007122900000000, -0.0010373400000000, 0.0000000000000000 ] - [ 0.0007211600000000, 0.0036109800000000, 0.0000000000000000 ] - [ -0.0017783200000000, -0.0020717900000000, 0.0003667200000000 ] - [ -0.0027166500000000, -0.0023582900000000, 0.0004085000000000 ] - [ -0.0019274100000000, -0.0022588100000000, 0.0003960900000000 ] - [ -0.0023946000000000, -0.0019660600000000, 0.0007755400000000 ] - [ -0.0022836800000000, -0.0018353300000000, -0.0005805800000000 ] - [ -0.0020162300000000, -0.0023217100000000, -0.0004150800000000 ] - [ 0.0041326400000000, -0.0049747600000000, -0.0056717300000000 ] - [ -0.0004638800000000, -0.0020796200000000, 0.0003039500000000 ] - [ 0.0039187800000000, 0.0022883600000000, -0.0012009600000000 ] - [ 0.0084622100000000, -0.0005698600000000, 0.0047416300000000 ] - [ 0.0023562500000000, 0.0020527100000000, -0.0004690500000000 ] - [ 0.0020928800000000, 0.0025403000000000, -0.0003036700000000 ] - [ -0.0016140900000000, 0.0021296300000000, -0.0005705700000000 ] - [ -0.0031736700000000, 0.0017326200000000, 0.0002980300000000 ] - [ -0.0011465700000000, 0.0018042900000000, -0.0004751900000000 ] - [ -0.0046028400000000, 0.0059716200000000, 0.0021454500000000 ] - [ -0.0002626100000000, 0.0015701800000000, -0.0030203200000000 ] - [ 0.0032269300000000, -0.0025670800000000, -0.0004094600000000 ] - [ 0.0011948400000000, -0.0026385400000000, -0.0011853800000000 ] - [ 0.0027591600000000, -0.0022441300000000, -0.0003159000000000 ] - [ 0.0023213500000000, -0.0021513400000000, 0.0003492700000000 ] - [ 0.0020404300000000, -0.0022421900000000, 0.0006057100000000 ] - [ 0.0027102600000000, -0.0022909500000000, -0.0005377700000000 ] - [ 0.0019366000000000, -0.0020308400000000, 0.0009019100000000 ] - [ -0.0024412100000000, 0.0023429100000000, -0.0000161400000000 ] - [ -0.0016625600000000, 0.0020819700000000, 0.0014178600000000 ] - [ -0.0023352800000000, 0.0021320500000000, 0.0002772700000000 ] - [ -0.0020516600000000, 0.0022231800000000, 0.0005350400000000 ] - [ 0.0019761700000000, 0.0024046400000000, 0.0001133300000000 ] - [ 0.0024459700000000, 0.0021146600000000, 0.0004882300000000 ] - [ 0.0016532700000000, 0.0020157900000000, 0.0004803000000000 ] - [ 0.0025960100000000, 0.0023002800000000, 0.0005168600000000 ] - [ 0.0000958900000000, 0.0001197900000000, 0.0000000000000000 ] - [ -0.0001475400000000, -0.0001205500000000, 0.0000000000000000 ] - [ -0.0001496700000000, -0.0001202200000000, 0.0000000000000000 ] - [ 0.0000983800000000, 0.0001204800000000, 0.0000000000000000 ] - [ -0.0003428300000000, -0.0000413300000000, 0.0000000000000000 ] - [ 0.0008497800000000, 0.0001863600000000, 0.0000000000000000 ] - [ -0.0004512500000000, 0.0001863400000000, 0.0000000000000000 ] - [ 0.0002845100000000, -0.0000537900000000, 0.0000000000000000 ] - [ -0.0003681100000000, -0.0011788900000000, -0.0015244300000000 ] - [ -0.0003756800000000, -0.0011767900000000, 0.0015220000000000 ] - [ -0.0000722900000000, -0.0000229900000000, -0.0001629700000000 ] - [ -0.0000725700000000, -0.0000233300000000, 0.0001636300000000 ] - [ 0.0011461500000000, -0.0004188300000000, -0.0006129700000000 ] - [ -0.0003588800000000, 0.0001268700000000, 0.0000871800000000 ] - [ 0.0011515600000000, -0.0004215700000000, 0.0006174500000000 ] - [ -0.0003593000000000, 0.0001273300000000, -0.0000883000000000 ] - [ 0.0011461500000000, -0.0004188300000000, 0.0006129700000000 ] - [ -0.0003588800000000, 0.0001268700000000, -0.0000871800000000 ] - [ 0.0011515600000000, -0.0004215700000000, -0.0006174500000000 ] - [ -0.0003593000000000, 0.0001273300000000, 0.0000883000000000 ] - [ -0.0003681100000000, -0.0011788900000000, 0.0015244300000000 ] - [ -0.0003756800000000, -0.0011767900000000, -0.0015220000000000 ] - [ -0.0000722900000000, -0.0000229900000000, 0.0001629700000000 ] - [ -0.0000725700000000, -0.0000233300000000, -0.0001636300000000 ] - [ -0.0003188700000000, -0.0003334500000000, -0.0005570700000000 ] - [ -0.0000952000000000, 0.0010030900000000, 0.0006840900000000 ] - [ -0.0000922800000000, 0.0010060300000000, -0.0006841100000000 ] - [ -0.0003260000000000, -0.0003318500000000, 0.0005563400000000 ] - [ 0.0026106700000000, 0.0001522500000000, 0.0000129600000000 ] - [ -0.0010820200000000, 0.0000829500000000, -0.0000019200000000 ] - [ 0.0004302700000000, 0.0000160300000000, 0.0000001300000000 ] - [ -0.0002943900000000, -0.0000104200000000, -0.0000001600000000 ] - [ 0.0026106700000000, 0.0001522500000000, -0.0000129600000000 ] - [ -0.0010820200000000, 0.0000829500000000, 0.0000019200000000 ] - [ 0.0004302700000000, 0.0000160300000000, -0.0000001300000000 ] - [ -0.0002943900000000, -0.0000104200000000, 0.0000001600000000 ] - [ -0.0003188700000000, -0.0003334500000000, 0.0005570700000000 ] - [ -0.0000952000000000, 0.0010030900000000, -0.0006840900000000 ] - [ -0.0000922800000000, 0.0010060300000000, 0.0006841100000000 ] - [ -0.0003260000000000, -0.0003318500000000, -0.0005563400000000 ] - [ -0.0009961500000000, -0.0004327700000000, 0.0000000000000000 ] - [ 0.0004200900000000, 0.0003401200000000, 0.0000000000000000 ] - [ -0.0034278700000000, 0.0008763200000000, 0.0000000000000000 ] - [ 0.0121856700000000, 0.0002615700000000, 0.0000000000000000 ] - [ 0.0013017500000000, -0.0009941500000000, 0.0000000000000000 ] - [ -0.0010039000000000, 0.0003158700000000, 0.0000000000000000 ] - [ 0.0069183000000000, -0.0023998900000000, 0.0000000000000000 ] - [ -0.0019605700000000, -0.0005723100000000, 0.0000000000000000 ] - [ -0.0018061500000000, -0.0004178300000000, 0.0000000000000000 ] - [ 0.0069758900000000, -0.0020326200000000, 0.0000000000000000 ] - [ -0.0008417800000000, 0.0004734700000000, 0.0000000000000000 ] - [ 0.0014525400000000, -0.0008497300000000, 0.0000000000000000 ] - [ 0.0131767000000000, 0.0004666300000000, 0.0000000000000000 ] - [ -0.0032677800000000, 0.0007068100000000, 0.0000000000000000 ] - [ 0.0005808200000000, 0.0001751400000000, 0.0000000000000000 ] - [ -0.0008349500000000, -0.0005877800000000, 0.0000000000000000 ] - [ 0.0005618800000000, -0.0000972600000000, 0.0000000000000000 ] - [ -0.0007569700000000, 0.0004117900000000, 0.0000000000000000 ] - [ 0.0004372200000000, 0.0000341500000000, 0.0000000000000000 ] - [ -0.0004603500000000, 0.0000762600000000, 0.0000000000000000 ] - [ -0.0005944100000000, -0.0005022800000000, 0.0000000000000000 ] - [ 0.0005261900000000, 0.0002425700000000, 0.0000000000000000 ] - [ -0.0002679400000000, -0.0000466500000000, 0.0000000000000000 ] - [ -0.0000171000000000, -0.0002118800000000, 0.0000000000000000 ] - [ 0.0001461000000000, -0.0000496600000000, 0.0000000000000000 ] - [ -0.0001104600000000, 0.0001109800000000, 0.0000000000000000 ] - [ 0.0006956300000000, 0.0004009500000000, 0.0000000000000000 ] - [ -0.0004390200000000, -0.0003410100000000, 0.0000000000000000 ] - [ -0.0002994000000000, -0.0000837000000000, 0.0000000000000000 ] - [ 0.0005939600000000, -0.0001227800000000, 0.0000000000000000 ] - [ -0.0005974300000000, 0.0002540500000000, 0.0000000000000000 ] - [ 0.0007179400000000, -0.0002595300000000, 0.0000000000000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0021939000000000, -0.0020117400000000, 0.0002679000000000 ] - [ -0.0022216700000000, -0.0021985600000000, 0.0003895400000000 ] - [ 0.0030635500000000, -0.0037527100000000, 0.0013836100000000 ] - [ -0.0022812900000000, -0.0024484400000000, 0.0001619200000000 ] - [ -0.0021345900000000, -0.0021924700000000, -0.0003427500000000 ] - [ -0.0023191000000000, -0.0018530500000000, 0.0001909900000000 ] - [ -0.0021680600000000, -0.0021962000000000, -0.0003791500000000 ] - [ -0.0022440400000000, -0.0024184300000000, 0.0000166100000000 ] - [ 0.0022440400000000, 0.0024184300000000, 0.0000166100000000 ] - [ 0.0021680600000000, 0.0021962000000000, -0.0003791500000000 ] - [ 0.0023191000000000, 0.0018530500000000, 0.0001909900000000 ] - [ 0.0021345900000000, 0.0021924700000000, -0.0003427500000000 ] - [ -0.0018530500000000, 0.0023191000000000, 0.0001909900000000 ] - [ -0.0024184300000000, 0.0022440400000000, 0.0000166100000000 ] - [ -0.0021924700000000, 0.0021345900000000, -0.0003427500000000 ] - [ -0.0021962000000000, 0.0021680600000000, -0.0003791500000000 ] - [ 0.0021962000000000, -0.0021680600000000, -0.0003791500000000 ] - [ 0.0021924700000000, -0.0021345900000000, -0.0003427500000000 ] - [ 0.0024184300000000, -0.0022440400000000, 0.0000166100000000 ] - [ 0.0018530500000000, -0.0023191000000000, 0.0001909900000000 ] - [ 0.0037527100000000, 0.0030635500000000, 0.0013836100000000 ] - [ 0.0020117400000000, -0.0021939000000000, 0.0002679000000000 ] - [ 0.0024484400000000, -0.0022812900000000, 0.0001619200000000 ] - [ 0.0021985600000000, -0.0022216700000000, 0.0003895400000000 ] - [ -0.0021985600000000, 0.0022216700000000, 0.0003895400000000 ] - [ -0.0024484400000000, 0.0022812900000000, 0.0001619200000000 ] - [ -0.0020117400000000, 0.0021939000000000, 0.0002679000000000 ] - [ -0.0037527100000000, -0.0030635500000000, 0.0013836100000000 ] - [ 0.0022812900000000, 0.0024484400000000, 0.0001619200000000 ] - [ -0.0030635500000000, 0.0037527100000000, 0.0013836100000000 ] - [ 0.0022216700000000, 0.0021985600000000, 0.0003895400000000 ] - [ 0.0021939000000000, 0.0020117400000000, 0.0002679000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0279481700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001065900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001065900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000285100000000 ] - [ -0.0000010500000000, -0.0000027700000000, -0.0002485500000000 ] - [ 0.0000027700000000, -0.0000010500000000, -0.0002485500000000 ] - [ -0.0000027700000000, 0.0000010500000000, -0.0002485500000000 ] - [ 0.0000010500000000, 0.0000027700000000, -0.0002485500000000 ] - [ -0.0022392300000000, -0.0021812200000000, 0.0005402100000000 ] - [ -0.0020555000000000, -0.0025135300000000, 0.0010748700000000 ] - [ -0.0022059200000000, -0.0021778700000000, 0.0005034000000000 ] - [ -0.0021285800000000, -0.0019549300000000, 0.0009030100000000 ] - [ -0.0021795400000000, -0.0023621000000000, -0.0006136600000000 ] - [ -0.0021523200000000, -0.0021759100000000, -0.0004917100000000 ] - [ -0.0074268300000000, -0.0006262200000000, 0.0005145700000000 ] - [ -0.0020881100000000, -0.0019243400000000, -0.0007188600000000 ] - [ 0.0020881100000000, 0.0019243400000000, -0.0007188600000000 ] - [ 0.0074268300000000, 0.0006262200000000, 0.0005145700000000 ] - [ 0.0021523200000000, 0.0021759100000000, -0.0004917100000000 ] - [ 0.0021795400000000, 0.0023621000000000, -0.0006136600000000 ] - [ -0.0021759100000000, 0.0021523200000000, -0.0004917100000000 ] - [ -0.0019243400000000, 0.0020881100000000, -0.0007188600000000 ] - [ -0.0023621000000000, 0.0021795400000000, -0.0006136600000000 ] - [ -0.0006262200000000, 0.0074268300000000, 0.0005145700000000 ] - [ 0.0006262200000000, -0.0074268300000000, 0.0005145700000000 ] - [ 0.0023621000000000, -0.0021795400000000, -0.0006136600000000 ] - [ 0.0019243400000000, -0.0020881100000000, -0.0007188600000000 ] - [ 0.0021759100000000, -0.0021523200000000, -0.0004917100000000 ] - [ 0.0021778700000000, -0.0022059200000000, 0.0005034000000000 ] - [ 0.0021812200000000, -0.0022392300000000, 0.0005402100000000 ] - [ 0.0019549300000000, -0.0021285800000000, 0.0009030100000000 ] - [ 0.0025135300000000, -0.0020555000000000, 0.0010748700000000 ] - [ -0.0025135300000000, 0.0020555000000000, 0.0010748700000000 ] - [ -0.0019549300000000, 0.0021285800000000, 0.0009030100000000 ] - [ -0.0021812200000000, 0.0022392300000000, 0.0005402100000000 ] - [ -0.0021778700000000, 0.0022059200000000, 0.0005034000000000 ] - [ 0.0021285800000000, 0.0019549300000000, 0.0009030100000000 ] - [ 0.0022059200000000, 0.0021778700000000, 0.0005034000000000 ] - [ 0.0020555000000000, 0.0025135300000000, 0.0010748700000000 ] - [ 0.0022392300000000, 0.0021812200000000, 0.0005402100000000 ] - [ 0.0000007400000000, 0.0000009800000000, 0.0001577200000000 ] - [ -0.0000009800000000, 0.0000007400000000, 0.0001577200000000 ] - [ 0.0000009800000000, -0.0000007400000000, 0.0001577200000000 ] - [ -0.0000007400000000, -0.0000009800000000, 0.0001577200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030241200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001627600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001627600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000240300000000 ] - [ -0.0002700500000000, -0.0005313200000000, -0.0005941700000000 ] - [ 0.0002700500000000, 0.0005313200000000, -0.0005941700000000 ] - [ -0.0000328300000000, -0.0000020600000000, -0.0000200700000000 ] - [ 0.0000328300000000, 0.0000020600000000, -0.0000200700000000 ] - [ 0.0005313200000000, -0.0002700500000000, -0.0005941700000000 ] - [ 0.0000020600000000, -0.0000328300000000, -0.0000200700000000 ] - [ -0.0005313200000000, 0.0002700500000000, -0.0005941700000000 ] - [ -0.0000020600000000, 0.0000328300000000, -0.0000200700000000 ] - [ -0.0005362900000000, 0.0002707300000000, -0.0005991500000000 ] - [ -0.0000019000000000, 0.0000323300000000, -0.0000216100000000 ] - [ 0.0005362900000000, -0.0002707300000000, -0.0005991500000000 ] - [ 0.0000019000000000, -0.0000323300000000, -0.0000216100000000 ] - [ 0.0002707300000000, 0.0005362900000000, -0.0005991500000000 ] - [ -0.0002707300000000, -0.0005362900000000, -0.0005991500000000 ] - [ 0.0000323300000000, 0.0000019000000000, -0.0000216100000000 ] - [ -0.0000323300000000, -0.0000019000000000, -0.0000216100000000 ] - [ -0.0004664600000000, -0.0001039000000000, -0.0001916500000000 ] - [ 0.0001039000000000, -0.0004664600000000, -0.0001916500000000 ] - [ -0.0001039000000000, 0.0004664600000000, -0.0001916500000000 ] - [ 0.0004664600000000, 0.0001039000000000, -0.0001916500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004924000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000669700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000669700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000013400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001551400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000688600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000688600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000003400000000 ] - [ 0.0004676000000000, 0.0001033700000000, -0.0001946600000000 ] - [ -0.0001033700000000, 0.0004676000000000, -0.0001946600000000 ] - [ 0.0001033700000000, -0.0004676000000000, -0.0001946600000000 ] - [ -0.0004676000000000, -0.0001033700000000, -0.0001946600000000 ] - [ -0.0000796100000000, 0.0000796300000000, 0.0001230500000000 ] - [ -0.0000815500000000, 0.0000816300000000, 0.0002872800000000 ] - [ -0.0000803800000000, 0.0000795400000000, 0.0018150600000000 ] - [ -0.0000732300000000, 0.0000840200000000, 0.0036570800000000 ] - [ -0.0000795400000000, -0.0000803800000000, 0.0018150600000000 ] - [ -0.0000796300000000, -0.0000796100000000, 0.0001230500000000 ] - [ -0.0000840200000000, -0.0000732300000000, 0.0036570800000000 ] - [ -0.0000816300000000, -0.0000815500000000, 0.0002872800000000 ] - [ 0.0000816300000000, 0.0000815500000000, 0.0002872800000000 ] - [ 0.0000840200000000, 0.0000732300000000, 0.0036570800000000 ] - [ 0.0000796300000000, 0.0000796100000000, 0.0001230500000000 ] - [ 0.0000795400000000, 0.0000803800000000, 0.0018150600000000 ] - [ 0.0000732300000000, -0.0000840200000000, 0.0036570800000000 ] - [ 0.0000803800000000, -0.0000795400000000, 0.0018150600000000 ] - [ 0.0000815500000000, -0.0000816300000000, 0.0002872800000000 ] - [ 0.0000796100000000, -0.0000796300000000, 0.0001230500000000 ] - [ -0.0000831300000000, 0.0000756000000000, -0.0007136600000000 ] - [ -0.0000804600000000, 0.0000813900000000, -0.0002755900000000 ] - [ -0.0000795600000000, 0.0000817600000000, -0.0004018900000000 ] - [ -0.0000791000000000, 0.0000798000000000, -0.0000700300000000 ] - [ -0.0000817600000000, -0.0000795600000000, -0.0004018900000000 ] - [ -0.0000756000000000, -0.0000831300000000, -0.0007136600000000 ] - [ -0.0000798000000000, -0.0000791000000000, -0.0000700300000000 ] - [ -0.0000813900000000, -0.0000804600000000, -0.0002755900000000 ] - [ 0.0000813900000000, 0.0000804600000000, -0.0002755900000000 ] - [ 0.0000798000000000, 0.0000791000000000, -0.0000700300000000 ] - [ 0.0000756000000000, 0.0000831300000000, -0.0007136600000000 ] - [ 0.0000817600000000, 0.0000795600000000, -0.0004018900000000 ] - [ 0.0000791000000000, -0.0000798000000000, -0.0000700300000000 ] - [ 0.0000795600000000, -0.0000817600000000, -0.0004018900000000 ] - [ 0.0000804600000000, -0.0000813900000000, -0.0002755900000000 ] - [ 0.0000831300000000, -0.0000756000000000, -0.0007136600000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0020055300000000, -0.0022209200000000, 0.0003842500000000 ] - [ -0.0023618200000000, -0.0022394400000000, 0.0004330100000000 ] - [ 0.0114974200000000, 0.0123684600000000, 0.0163690900000000 ] - [ -0.0026531400000000, -0.0021578000000000, 0.0005228400000000 ] - [ -0.0021555200000000, -0.0029862400000000, -0.0011976700000000 ] - [ -0.0026231800000000, -0.0019535900000000, -0.0004051600000000 ] - [ -0.0022333600000000, -0.0017562000000000, -0.0003425200000000 ] - [ -0.0024052400000000, -0.0023749800000000, -0.0003344700000000 ] - [ 0.0021390500000000, 0.0026160500000000, -0.0005445400000000 ] - [ 0.0019654500000000, 0.0019953000000000, -0.0005513900000000 ] - [ 0.0022163300000000, 0.0013886800000000, 0.0003093800000000 ] - [ 0.0017504900000000, 0.0024190300000000, -0.0004832200000000 ] - [ 0.0114974200000000, -0.0123684600000000, -0.0163690900000000 ] - [ -0.0026531400000000, 0.0021578000000000, -0.0005228400000000 ] - [ -0.0020055300000000, 0.0022209200000000, -0.0003842500000000 ] - [ -0.0023618200000000, 0.0022394400000000, -0.0004330100000000 ] - [ 0.0023657800000000, -0.0021508900000000, -0.0005020200000000 ] - [ 0.0020080800000000, -0.0021305100000000, -0.0004565100000000 ] - [ 0.0159633600000000, -0.0170990700000000, 0.0159671100000000 ] - [ 0.0017236700000000, -0.0022185000000000, -0.0003584900000000 ] - [ 0.0022163300000000, -0.0013886800000000, -0.0003093800000000 ] - [ 0.0017504900000000, -0.0024190300000000, 0.0004832200000000 ] - [ 0.0021390500000000, -0.0026160500000000, 0.0005445400000000 ] - [ 0.0019654500000000, -0.0019953000000000, 0.0005513900000000 ] - [ -0.0022333600000000, 0.0017562000000000, 0.0003425200000000 ] - [ -0.0024052400000000, 0.0023749800000000, 0.0003344700000000 ] - [ -0.0021555200000000, 0.0029862400000000, 0.0011976700000000 ] - [ -0.0026231800000000, 0.0019535900000000, 0.0004051600000000 ] - [ 0.0159633600000000, 0.0170990700000000, -0.0159671100000000 ] - [ 0.0017236700000000, 0.0022185000000000, 0.0003584900000000 ] - [ 0.0023657800000000, 0.0021508900000000, 0.0005020200000000 ] - [ 0.0020080800000000, 0.0021305100000000, 0.0004565100000000 ] - [ -0.0003691100000000, 0.0004219300000000, -0.0002687100000000 ] - [ -0.0003704700000000, 0.0004186100000000, 0.0002721000000000 ] - [ -0.0000701800000000, -0.0001277300000000, -0.0000322300000000 ] - [ -0.0000706600000000, -0.0001268200000000, 0.0000326900000000 ] - [ 0.0011508300000000, -0.0011806700000000, 0.0005362300000000 ] - [ -0.0003568200000000, -0.0000231000000000, 0.0000021900000000 ] - [ 0.0011514700000000, -0.0011747600000000, -0.0005316200000000 ] - [ -0.0003575100000000, -0.0000231300000000, -0.0000018900000000 ] - [ -0.0021525700000000, -0.0022951100000000, 0.0004433200000000 ] - [ -0.0028373400000000, -0.0022062700000000, 0.0007972600000000 ] - [ -0.0020617200000000, -0.0017419700000000, 0.0001639900000000 ] - [ -0.0022692100000000, -0.0022443200000000, 0.0003999400000000 ] - [ -0.0019521400000000, -0.0024321500000000, -0.0003520300000000 ] - [ -0.0023458600000000, -0.0022295300000000, -0.0003943600000000 ] - [ -0.0014328200000000, -0.0016985100000000, -0.0017739300000000 ] - [ -0.0025314200000000, -0.0021957900000000, -0.0003657900000000 ] - [ 0.0029369400000000, 0.0026719500000000, 0.0008877600000000 ] - [ 0.0018389200000000, 0.0021746200000000, -0.0005222000000000 ] - [ 0.0024200100000000, 0.0019411800000000, -0.0005327400000000 ] - [ 0.0020292000000000, 0.0021454700000000, -0.0004886100000000 ] - [ -0.0020617200000000, 0.0017419700000000, -0.0001639900000000 ] - [ -0.0022692100000000, 0.0022443200000000, -0.0003999400000000 ] - [ -0.0021525700000000, 0.0022951100000000, -0.0004433200000000 ] - [ -0.0028373400000000, 0.0022062700000000, -0.0007972600000000 ] - [ 0.0022187600000000, -0.0020756500000000, -0.0004424200000000 ] - [ 0.0015371100000000, -0.0021659900000000, -0.0000915200000000 ] - [ 0.0023106900000000, -0.0026338000000000, -0.0007263100000000 ] - [ 0.0021018200000000, -0.0021269900000000, -0.0004864600000000 ] - [ 0.0024200100000000, -0.0019411800000000, 0.0005327400000000 ] - [ 0.0020292000000000, -0.0021454700000000, 0.0004886100000000 ] - [ 0.0029369400000000, -0.0026719500000000, -0.0008877600000000 ] - [ 0.0018389200000000, -0.0021746200000000, 0.0005222000000000 ] - [ -0.0014328200000000, 0.0016985100000000, 0.0017739300000000 ] - [ -0.0025314200000000, 0.0021957900000000, 0.0003657900000000 ] - [ -0.0019521400000000, 0.0024321500000000, 0.0003520300000000 ] - [ -0.0023458600000000, 0.0022295300000000, 0.0003943600000000 ] - [ 0.0023106900000000, 0.0026338000000000, 0.0007263100000000 ] - [ 0.0021018200000000, 0.0021269900000000, 0.0004864600000000 ] - [ 0.0022187600000000, 0.0020756500000000, 0.0004424200000000 ] - [ 0.0015371100000000, 0.0021659900000000, 0.0000915200000000 ] - [ 0.0011514700000000, 0.0011747600000000, 0.0005316200000000 ] - [ -0.0003575100000000, 0.0000231300000000, 0.0000018900000000 ] - [ 0.0011508300000000, 0.0011806700000000, -0.0005362300000000 ] - [ -0.0003568200000000, 0.0000231000000000, -0.0000021900000000 ] - [ -0.0003691100000000, -0.0004219300000000, 0.0002687100000000 ] - [ -0.0003704700000000, -0.0004186100000000, -0.0002721000000000 ] - [ -0.0000701800000000, 0.0001277300000000, 0.0000322300000000 ] - [ -0.0000706600000000, 0.0001268200000000, -0.0000326900000000 ] - [ -0.0606381900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003148800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000349300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001251800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002397200000000, -0.0001943800000000, 0.0000085100000000 ] - [ 0.0002404200000000, 0.0001947000000000, 0.0000057800000000 ] - [ 0.0002397200000000, 0.0001943800000000, -0.0000085100000000 ] - [ 0.0002404200000000, -0.0001947000000000, -0.0000057800000000 ] - [ 0.0000134900000000, -0.0000835100000000, -0.0001687000000000 ] - [ 0.0000133800000000, 0.0000836700000000, -0.0001670600000000 ] - [ 0.0000134900000000, 0.0000835100000000, 0.0001687000000000 ] - [ 0.0000133800000000, -0.0000836700000000, 0.0001670600000000 ] - [ -0.0013429600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002235900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001100600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001164800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0016390200000000, -0.0000022600000000, 0.0014705000000000 ] - [ 0.0003607600000000, 0.0000002700000000, 0.0000500200000000 ] - [ -0.0016390200000000, 0.0000022600000000, -0.0014705000000000 ] - [ 0.0003607600000000, -0.0000002700000000, -0.0000500200000000 ] - [ 0.0047713300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0048457200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000084300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000087800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002371100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002379400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000238000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000235200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003372000000000, -0.0000001600000000, -0.0005309100000000 ] - [ 0.0003125700000000, -0.0000004200000000, -0.0000881600000000 ] - [ -0.0003372000000000, 0.0000001600000000, 0.0005309100000000 ] - [ 0.0003125700000000, 0.0000004200000000, 0.0000881600000000 ] - [ -0.0002017100000000, 0.0007275200000000, 0.0000004900000000 ] - [ 0.0001956400000000, 0.0000419400000000, 0.0000444400000000 ] - [ -0.0032441000000000, -0.0025171500000000, -0.0012200800000000 ] - [ 0.0006317700000000, 0.0000084900000000, -0.0000291900000000 ] - [ -0.0008168100000000, -0.0002422400000000, 0.0002840000000000 ] - [ 0.0003314000000000, 0.0002541100000000, -0.0000808500000000 ] - [ 0.0023279000000000, 0.0012226000000000, 0.0024307800000000 ] - [ 0.0004429300000000, -0.0002850500000000, -0.0002010000000000 ] - [ 0.0024960500000000, 0.0013805900000000, -0.0024308100000000 ] - [ 0.0006010800000000, -0.0001254700000000, 0.0002006500000000 ] - [ -0.0006576400000000, -0.0000845200000000, -0.0002856800000000 ] - [ 0.0004925700000000, 0.0004158800000000, 0.0000785000000000 ] - [ -0.0030820900000000, -0.0026757800000000, 0.0012136900000000 ] - [ 0.0007902600000000, -0.0001496800000000, 0.0000262300000000 ] - [ -0.0000442300000000, 0.0005678000000000, -0.0000004800000000 ] - [ 0.0003550700000000, -0.0001173600000000, -0.0000424000000000 ] - [ 0.0023279000000000, -0.0012226000000000, -0.0024307800000000 ] - [ 0.0004429300000000, 0.0002850500000000, 0.0002010000000000 ] - [ -0.0008168100000000, 0.0002422400000000, -0.0002840000000000 ] - [ 0.0003314000000000, -0.0002541100000000, 0.0000808500000000 ] - [ -0.0032441000000000, 0.0025171500000000, 0.0012200800000000 ] - [ 0.0006317700000000, -0.0000084900000000, 0.0000291900000000 ] - [ -0.0002017100000000, -0.0007275200000000, -0.0000004900000000 ] - [ 0.0001956400000000, -0.0000419400000000, -0.0000444400000000 ] - [ -0.0000442300000000, -0.0005678000000000, 0.0000004800000000 ] - [ 0.0003550700000000, 0.0001173600000000, 0.0000424000000000 ] - [ -0.0030820900000000, 0.0026757800000000, -0.0012136900000000 ] - [ 0.0007902600000000, 0.0001496800000000, -0.0000262300000000 ] - [ -0.0006576400000000, 0.0000845200000000, 0.0002856800000000 ] - [ 0.0004925700000000, -0.0004158800000000, -0.0000785000000000 ] - [ 0.0024960500000000, -0.0013805900000000, 0.0024308100000000 ] - [ 0.0006010800000000, 0.0001254700000000, -0.0002006500000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0021778200000000, -0.0021453500000000, 0.0007943800000000 ] - [ -0.0021330400000000, -0.0021330400000000, 0.0006216500000000 ] - [ 0.0183049500000000, 0.0183049500000000, 0.0255602800000000 ] - [ -0.0021453500000000, -0.0021778200000000, 0.0007943800000000 ] - [ -0.0028818900000000, -0.0028818900000000, 0.0003976500000000 ] - [ -0.0016162400000000, -0.0024094700000000, 0.0000504800000000 ] - [ -0.0024094700000000, -0.0016162400000000, 0.0000504800000000 ] - [ -0.0019878500000000, -0.0019878500000000, -0.0001549800000000 ] - [ 0.0024094700000000, 0.0016162400000000, 0.0000504800000000 ] - [ 0.0019878500000000, 0.0019878500000000, -0.0001549800000000 ] - [ 0.0028818900000000, 0.0028818900000000, 0.0003976500000000 ] - [ 0.0016162400000000, 0.0024094700000000, 0.0000504800000000 ] - [ -0.0234847900000000, 0.0234847900000000, 0.0253679000000000 ] - [ -0.0022296800000000, 0.0021968900000000, -0.0000874000000000 ] - [ -0.0021968900000000, 0.0022296800000000, -0.0000874000000000 ] - [ -0.0022385500000000, 0.0022385500000000, -0.0002637300000000 ] - [ 0.0021968900000000, -0.0022296800000000, -0.0000874000000000 ] - [ 0.0022385500000000, -0.0022385500000000, -0.0002637300000000 ] - [ 0.0234847900000000, -0.0234847900000000, 0.0253679000000000 ] - [ 0.0022296800000000, -0.0021968900000000, -0.0000874000000000 ] - [ 0.0014918800000000, -0.0014918800000000, 0.0012829800000000 ] - [ 0.0027552400000000, -0.0019627300000000, 0.0009369700000000 ] - [ 0.0019627300000000, -0.0027552400000000, 0.0009369700000000 ] - [ 0.0023832700000000, -0.0023832700000000, 0.0007301200000000 ] - [ -0.0019627300000000, 0.0027552400000000, 0.0009369700000000 ] - [ -0.0023832700000000, 0.0023832700000000, 0.0007301200000000 ] - [ -0.0014918800000000, 0.0014918800000000, 0.0012829800000000 ] - [ -0.0027552400000000, 0.0019627300000000, 0.0009369700000000 ] - [ -0.0183049500000000, -0.0183049500000000, 0.0255602800000000 ] - [ 0.0021453500000000, 0.0021778200000000, 0.0007943800000000 ] - [ 0.0021778200000000, 0.0021453500000000, 0.0007943800000000 ] - [ 0.0021330400000000, 0.0021330400000000, 0.0006216500000000 ] - [ -0.0015217300000000, 0.0006159700000000, -0.0005926100000000 ] - [ 0.0015217300000000, -0.0006159700000000, -0.0005926100000000 ] - [ -0.0001634600000000, -0.0000878500000000, -0.0000197300000000 ] - [ 0.0001634600000000, 0.0000878500000000, -0.0000197300000000 ] - [ -0.0006159700000000, 0.0015217300000000, -0.0005926100000000 ] - [ 0.0000878500000000, 0.0001634600000000, -0.0000197300000000 ] - [ 0.0006159700000000, -0.0015217300000000, -0.0005926100000000 ] - [ -0.0000878500000000, -0.0001634600000000, -0.0000197300000000 ] - [ -0.0028066200000000, -0.0028066200000000, -0.0005742200000000 ] - [ -0.0015646000000000, -0.0022427100000000, -0.0002210100000000 ] - [ -0.0022427100000000, -0.0015646000000000, -0.0002210100000000 ] - [ -0.0020537000000000, -0.0020537000000000, 0.0002073800000000 ] - [ -0.0022504300000000, -0.0019557600000000, -0.0008804600000000 ] - [ -0.0021396100000000, -0.0021396100000000, -0.0006260400000000 ] - [ -0.0021116900000000, -0.0021116900000000, -0.0020227200000000 ] - [ -0.0019557600000000, -0.0022504300000000, -0.0008804600000000 ] - [ 0.0021116900000000, 0.0021116900000000, -0.0020227200000000 ] - [ 0.0019557600000000, 0.0022504300000000, -0.0008804600000000 ] - [ 0.0022504300000000, 0.0019557600000000, -0.0008804600000000 ] - [ 0.0021396100000000, 0.0021396100000000, -0.0006260400000000 ] - [ -0.0021318100000000, 0.0028122100000000, -0.0011076800000000 ] - [ -0.0023188900000000, 0.0023188900000000, -0.0006764100000000 ] - [ -0.0015680600000000, 0.0015680600000000, -0.0014538100000000 ] - [ -0.0028122100000000, 0.0021318100000000, -0.0011076800000000 ] - [ 0.0015680600000000, -0.0015680600000000, -0.0014538100000000 ] - [ 0.0028122100000000, -0.0021318100000000, -0.0011076800000000 ] - [ 0.0021318100000000, -0.0028122100000000, -0.0011076800000000 ] - [ 0.0023188900000000, -0.0023188900000000, -0.0006764100000000 ] - [ 0.0021227600000000, -0.0024180800000000, 0.0000028700000000 ] - [ 0.0022373800000000, -0.0022373800000000, 0.0002525200000000 ] - [ 0.0022649200000000, -0.0022649200000000, -0.0011355800000000 ] - [ 0.0024180800000000, -0.0021227600000000, 0.0000028700000000 ] - [ -0.0022649200000000, 0.0022649200000000, -0.0011355800000000 ] - [ -0.0024180800000000, 0.0021227600000000, 0.0000028700000000 ] - [ -0.0021227600000000, 0.0024180800000000, 0.0000028700000000 ] - [ -0.0022373800000000, 0.0022373800000000, 0.0002525200000000 ] - [ 0.0022427100000000, 0.0015646000000000, -0.0002210100000000 ] - [ 0.0020537000000000, 0.0020537000000000, 0.0002073800000000 ] - [ 0.0028066200000000, 0.0028066200000000, -0.0005742200000000 ] - [ 0.0015646000000000, 0.0022427100000000, -0.0002210100000000 ] - [ -0.0006147400000000, -0.0015246100000000, -0.0005977000000000 ] - [ 0.0000876800000000, -0.0001637300000000, -0.0000192500000000 ] - [ 0.0006147400000000, 0.0015246100000000, -0.0005977000000000 ] - [ -0.0000876800000000, 0.0001637300000000, -0.0000192500000000 ] - [ 0.0015246100000000, 0.0006147400000000, -0.0005977000000000 ] - [ -0.0015246100000000, -0.0006147400000000, -0.0005977000000000 ] - [ 0.0001637300000000, -0.0000876800000000, -0.0000192500000000 ] - [ -0.0001637300000000, 0.0000876800000000, -0.0000192500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1154879900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004371400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004371400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002955700000000 ] - [ 0.0000067600000000, -0.0000067600000000, -0.0009671200000000 ] - [ 0.0000073500000000, 0.0000073500000000, -0.0009680400000000 ] - [ -0.0000073500000000, -0.0000073500000000, -0.0009680400000000 ] - [ -0.0000067600000000, 0.0000067600000000, -0.0009671200000000 ] - [ 0.0001677000000000, -0.0001677000000000, 0.0008009300000000 ] - [ 0.0001679200000000, 0.0001679200000000, 0.0008028700000000 ] - [ -0.0001679200000000, -0.0001679200000000, 0.0008028700000000 ] - [ -0.0001677000000000, 0.0001677000000000, 0.0008009300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015389300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005823900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005823900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002875100000000 ] - [ 0.0012342300000000, -0.0000027000000000, -0.0031306000000000 ] - [ -0.0001560400000000, 0.0000005300000000, -0.0004794900000000 ] - [ -0.0012342300000000, 0.0000027000000000, -0.0031306000000000 ] - [ 0.0001560400000000, -0.0000005300000000, -0.0004794900000000 ] - [ 0.0000027000000000, -0.0012342300000000, -0.0031306000000000 ] - [ -0.0000027000000000, 0.0012342300000000, -0.0031306000000000 ] - [ -0.0000005300000000, 0.0001560400000000, -0.0004794900000000 ] - [ 0.0000005300000000, -0.0001560400000000, -0.0004794900000000 ] - [ 0.0000009300000000, -0.0000799100000000, 0.0011376200000000 ] - [ -0.0000009300000000, 0.0000799100000000, 0.0011376200000000 ] - [ 0.0000004000000000, 0.0001241400000000, 0.0004760700000000 ] - [ -0.0000004000000000, -0.0001241400000000, 0.0004760700000000 ] - [ 0.0000799100000000, -0.0000009300000000, 0.0011376200000000 ] - [ -0.0001241400000000, -0.0000004000000000, 0.0004760700000000 ] - [ -0.0000799100000000, 0.0000009300000000, 0.0011376200000000 ] - [ 0.0001241400000000, 0.0000004000000000, 0.0004760700000000 ] - [ -0.0002009300000000, -0.0005725900000000, -0.0000592700000000 ] - [ -0.0000074200000000, 0.0000074200000000, 0.0000190700000000 ] - [ -0.0032662100000000, 0.0032662100000000, 0.0052511800000000 ] - [ 0.0005725900000000, 0.0002009300000000, -0.0000592700000000 ] - [ 0.0004341300000000, -0.0005020900000000, -0.0000029700000000 ] - [ -0.0004372900000000, -0.0004372900000000, 0.0000457500000000 ] - [ 0.0022223500000000, 0.0022223500000000, 0.0033491100000000 ] - [ -0.0005020900000000, 0.0004341300000000, -0.0000029700000000 ] - [ -0.0022223500000000, -0.0022223500000000, 0.0033491100000000 ] - [ 0.0005020900000000, -0.0004341300000000, -0.0000029700000000 ] - [ -0.0004341300000000, 0.0005020900000000, -0.0000029700000000 ] - [ 0.0004372900000000, 0.0004372900000000, 0.0000457500000000 ] - [ 0.0032662100000000, -0.0032662100000000, 0.0052511800000000 ] - [ -0.0005725900000000, -0.0002009300000000, -0.0000592700000000 ] - [ 0.0002009300000000, 0.0005725900000000, -0.0000592700000000 ] - [ 0.0000074200000000, -0.0000074200000000, 0.0000190700000000 ] - [ -0.0023781300000000, 0.0023781300000000, 0.0033553600000000 ] - [ 0.0003434200000000, 0.0005933000000000, -0.0000040800000000 ] - [ -0.0005933000000000, -0.0003434200000000, -0.0000040800000000 ] - [ 0.0002761800000000, -0.0002761800000000, 0.0000477800000000 ] - [ 0.0031165500000000, 0.0031165500000000, 0.0052899900000000 ] - [ -0.0007326600000000, 0.0000422300000000, -0.0000579700000000 ] - [ 0.0000422300000000, -0.0007326600000000, -0.0000579700000000 ] - [ -0.0001526300000000, -0.0001526300000000, 0.0000170600000000 ] - [ -0.0000422300000000, 0.0007326600000000, -0.0000579700000000 ] - [ 0.0001526300000000, 0.0001526300000000, 0.0000170600000000 ] - [ -0.0031165500000000, -0.0031165500000000, 0.0052899900000000 ] - [ 0.0007326600000000, -0.0000422300000000, -0.0000579700000000 ] - [ 0.0005933000000000, 0.0003434200000000, -0.0000040800000000 ] - [ -0.0002761800000000, 0.0002761800000000, 0.0000477800000000 ] - [ 0.0023781300000000, -0.0023781300000000, 0.0033553600000000 ] - [ -0.0003434200000000, -0.0005933000000000, -0.0000040800000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001795600000000, -0.0024313300000000, 0.0004318300000000 ] - [ -0.0029181300000000, -0.0023834800000000, 0.0004515000000000 ] - [ -0.0013054400000000, -0.0020481400000000, 0.0003801900000000 ] - [ -0.0025839700000000, -0.0021701200000000, 0.0004713100000000 ] - [ 0.0006453600000000, -0.0025915500000000, -0.0009910500000000 ] - [ -0.0034310700000000, -0.0029927700000000, 0.0003168900000000 ] - [ -0.0021365300000000, -0.0023838600000000, -0.0004796700000000 ] - [ -0.0022901200000000, -0.0020896900000000, -0.0004034600000000 ] - [ 0.0048230000000000, 0.0018415000000000, 0.0002022300000000 ] - [ 0.0009371700000000, 0.0013740000000000, -0.0012036700000000 ] - [ 0.0022354900000000, 0.0019880800000000, -0.0004021800000000 ] - [ 0.0020837400000000, 0.0022841600000000, -0.0004783300000000 ] - [ 0.0001795600000000, 0.0024313300000000, -0.0004318300000000 ] - [ -0.0029181300000000, 0.0023834800000000, -0.0004515000000000 ] - [ -0.0013054400000000, 0.0020481400000000, -0.0003801900000000 ] - [ -0.0025839700000000, 0.0021701200000000, -0.0004713100000000 ] - [ 0.0045661700000000, -0.0018985500000000, -0.0004211900000000 ] - [ 0.0014546500000000, -0.0019906500000000, -0.0004312400000000 ] - [ 0.0030677300000000, -0.0023221700000000, -0.0005005300000000 ] - [ 0.0017888700000000, -0.0022016000000000, -0.0004108800000000 ] - [ 0.0048230000000000, -0.0018415000000000, -0.0002022300000000 ] - [ 0.0009371700000000, -0.0013740000000000, 0.0012036700000000 ] - [ 0.0022354900000000, -0.0019880800000000, 0.0004021800000000 ] - [ 0.0020837400000000, -0.0022841600000000, 0.0004783300000000 ] - [ 0.0006453600000000, 0.0025915500000000, 0.0009910500000000 ] - [ -0.0034310700000000, 0.0029927700000000, -0.0003168900000000 ] - [ -0.0021365300000000, 0.0023838600000000, 0.0004796700000000 ] - [ -0.0022901200000000, 0.0020896900000000, 0.0004034600000000 ] - [ 0.0045661700000000, 0.0018985500000000, 0.0004211900000000 ] - [ 0.0014546500000000, 0.0019906500000000, 0.0004312400000000 ] - [ 0.0030677300000000, 0.0023221700000000, 0.0005005300000000 ] - [ 0.0017888700000000, 0.0022016000000000, 0.0004108800000000 ] - [ -0.0003216700000000, -0.0010034900000000, -0.0004665000000000 ] - [ -0.0000912900000000, 0.0003326600000000, 0.0001028900000000 ] - [ -0.0000966900000000, 0.0003314800000000, -0.0001042900000000 ] - [ -0.0003226200000000, -0.0010046900000000, 0.0004675000000000 ] - [ 0.0026099400000000, 0.0001521200000000, 0.0000056500000000 ] - [ -0.0010812300000000, 0.0000162500000000, 0.0000005200000000 ] - [ 0.0004304800000000, 0.0000833500000000, 0.0000000700000000 ] - [ -0.0002946000000000, -0.0000107400000000, 0.0000000000000000 ] - [ -0.0018788000000000, -0.0021717800000000, -0.0002467100000000 ] - [ -0.0024969000000000, -0.0023390000000000, 0.0006324700000000 ] - [ -0.0021835200000000, -0.0023120100000000, 0.0003351300000000 ] - [ -0.0023377300000000, -0.0020121900000000, 0.0004877700000000 ] - [ -0.0014323300000000, -0.0020029000000000, -0.0007599500000000 ] - [ -0.0027159700000000, -0.0024571200000000, -0.0001838900000000 ] - [ -0.0019019600000000, -0.0023367700000000, -0.0005296300000000 ] - [ -0.0024542700000000, -0.0021438300000000, -0.0003847400000000 ] - [ 0.0029411200000000, 0.0023698500000000, -0.0001214000000000 ] - [ 0.0016565300000000, 0.0019162300000000, -0.0006975800000000 ] - [ 0.0024718400000000, 0.0020350300000000, -0.0003518000000000 ] - [ 0.0019180000000000, 0.0022286600000000, -0.0004968400000000 ] - [ -0.0018788000000000, 0.0021717800000000, 0.0002467100000000 ] - [ -0.0024969000000000, 0.0023390000000000, -0.0006324700000000 ] - [ -0.0021835200000000, 0.0023120100000000, -0.0003351300000000 ] - [ -0.0023377300000000, 0.0020121900000000, -0.0004877700000000 ] - [ 0.0024934000000000, -0.0022020800000000, -0.0011219600000000 ] - [ 0.0018765600000000, -0.0020335200000000, -0.0002495600000000 ] - [ 0.0021872400000000, -0.0020606300000000, -0.0005485300000000 ] - [ 0.0020353800000000, -0.0023617100000000, -0.0003939600000000 ] - [ 0.0029411200000000, -0.0023698500000000, 0.0001214000000000 ] - [ 0.0016565300000000, -0.0019162300000000, 0.0006975800000000 ] - [ 0.0024718400000000, -0.0020350300000000, 0.0003518000000000 ] - [ 0.0019180000000000, -0.0022286600000000, 0.0004968400000000 ] - [ -0.0014323300000000, 0.0020029000000000, 0.0007599500000000 ] - [ -0.0027159700000000, 0.0024571200000000, 0.0001838900000000 ] - [ -0.0019019600000000, 0.0023367700000000, 0.0005296300000000 ] - [ -0.0024542700000000, 0.0021438300000000, 0.0003847400000000 ] - [ 0.0024934000000000, 0.0022020800000000, 0.0011219600000000 ] - [ 0.0018765600000000, 0.0020335200000000, 0.0002495600000000 ] - [ 0.0021872400000000, 0.0020606300000000, 0.0005485300000000 ] - [ 0.0020353800000000, 0.0023617100000000, 0.0003939600000000 ] - [ 0.0026099400000000, -0.0001521200000000, -0.0000056500000000 ] - [ -0.0010812300000000, -0.0000162500000000, -0.0000005200000000 ] - [ 0.0004304800000000, -0.0000833500000000, -0.0000000700000000 ] - [ -0.0002946000000000, 0.0000107400000000, 0.0000000000000000 ] - [ -0.0000966900000000, -0.0003314800000000, 0.0001042900000000 ] - [ -0.0003226200000000, 0.0010046900000000, -0.0004675000000000 ] - [ -0.0003216700000000, 0.0010034900000000, 0.0004665000000000 ] - [ -0.0000912900000000, -0.0003326600000000, -0.0001028900000000 ] - [ -0.0016405600000000, 0.0000087300000000, 0.0012337900000000 ] - [ 0.0003583800000000, -0.0000004400000000, -0.0001556500000000 ] - [ -0.0016405600000000, -0.0000087300000000, -0.0012337900000000 ] - [ 0.0003583800000000, 0.0000004400000000, 0.0001556500000000 ] - [ 0.0047689600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0048436300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000069400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000059600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002350300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002363200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000253200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000264600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003389100000000, -0.0000000400000000, -0.0000805400000000 ] - [ 0.0003103000000000, -0.0000004100000000, 0.0001247800000000 ] - [ -0.0003389100000000, 0.0000000400000000, 0.0000805400000000 ] - [ 0.0003103000000000, 0.0000004100000000, -0.0001247800000000 ] - [ -0.0308373000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0012481100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001940200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002409000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005292300000000, 0.0012971300000000, -0.0003295600000000 ] - [ 0.0005275100000000, -0.0013029800000000, -0.0003334700000000 ] - [ 0.0005292300000000, -0.0012971300000000, 0.0003295600000000 ] - [ 0.0005275100000000, 0.0013029800000000, 0.0003334700000000 ] - [ 0.0000305900000000, 0.0001321700000000, 0.0001148200000000 ] - [ 0.0000304200000000, -0.0001334800000000, 0.0001161400000000 ] - [ 0.0000305900000000, -0.0001321700000000, -0.0001148200000000 ] - [ 0.0000304200000000, 0.0001334800000000, -0.0001161400000000 ] - [ -0.0005234100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004453300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002845400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003047600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0030530500000000, 0.0021013100000000, -0.0022131100000000 ] - [ 0.0009166200000000, -0.0004032100000000, 0.0004153900000000 ] - [ -0.0002897400000000, -0.0006206900000000, -0.0005761000000000 ] - [ 0.0005519100000000, 0.0002529300000000, -0.0000159700000000 ] - [ 0.0002860500000000, -0.0018449900000000, 0.0036984900000000 ] - [ 0.0021362800000000, 0.0003257200000000, -0.0014782800000000 ] - [ -0.0004426400000000, 0.0001341800000000, -0.0000844500000000 ] - [ 0.0001733600000000, -0.0001462900000000, 0.0000125700000000 ] - [ 0.0004423100000000, -0.0017058600000000, -0.0037221300000000 ] - [ 0.0022902200000000, 0.0004816800000000, 0.0014759600000000 ] - [ -0.0002845600000000, 0.0002946400000000, 0.0000846900000000 ] - [ 0.0003340100000000, 0.0000119600000000, -0.0000131000000000 ] - [ -0.0028736000000000, 0.0019411700000000, 0.0022100600000000 ] - [ 0.0010767000000000, -0.0005662500000000, -0.0004190700000000 ] - [ -0.0001317300000000, -0.0007846000000000, 0.0005827400000000 ] - [ 0.0007110600000000, 0.0000949200000000, 0.0000158400000000 ] - [ 0.0002860500000000, 0.0018449900000000, -0.0036984900000000 ] - [ 0.0021362800000000, -0.0003257200000000, 0.0014782800000000 ] - [ -0.0004426400000000, -0.0001341800000000, 0.0000844500000000 ] - [ 0.0001733600000000, 0.0001462900000000, -0.0000125700000000 ] - [ -0.0030530500000000, -0.0021013100000000, 0.0022131100000000 ] - [ 0.0009166200000000, 0.0004032100000000, -0.0004153900000000 ] - [ -0.0002897400000000, 0.0006206900000000, 0.0005761000000000 ] - [ 0.0005519100000000, -0.0002529300000000, 0.0000159700000000 ] - [ -0.0028736000000000, -0.0019411700000000, -0.0022100600000000 ] - [ 0.0010767000000000, 0.0005662500000000, 0.0004190700000000 ] - [ -0.0001317300000000, 0.0007846000000000, -0.0005827400000000 ] - [ 0.0007110600000000, -0.0000949200000000, -0.0000158400000000 ] - [ 0.0004423100000000, 0.0017058600000000, 0.0037221300000000 ] - [ 0.0022902200000000, -0.0004816800000000, -0.0014759600000000 ] - [ -0.0002845600000000, -0.0002946400000000, -0.0000846900000000 ] - [ 0.0003340100000000, -0.0000119600000000, 0.0000131000000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0018680400000000, -0.0018894000000000, 0.0023358300000000 ] - [ -0.0019610400000000, -0.0020218200000000, 0.0007587500000000 ] - [ -0.0026158600000000, -0.0028063800000000, 0.0011159300000000 ] - [ -0.0021738400000000, -0.0022647700000000, 0.0006843800000000 ] - [ -0.0024340400000000, -0.0025235500000000, 0.0014982800000000 ] - [ -0.0015648900000000, -0.0017573000000000, 0.0002318800000000 ] - [ -0.0023545100000000, -0.0024152800000000, -0.0001215000000000 ] - [ -0.0021113100000000, -0.0022023500000000, -0.0001960700000000 ] - [ 0.0024340400000000, 0.0025235500000000, 0.0014982800000000 ] - [ 0.0015648900000000, 0.0017573000000000, 0.0002318800000000 ] - [ 0.0023545100000000, 0.0024152800000000, -0.0001215000000000 ] - [ 0.0021113100000000, 0.0022023500000000, -0.0001960700000000 ] - [ -0.0025235500000000, 0.0024340400000000, 0.0014982800000000 ] - [ -0.0024152800000000, 0.0023545100000000, -0.0001215000000000 ] - [ -0.0017573000000000, 0.0015648900000000, 0.0002318800000000 ] - [ -0.0022023500000000, 0.0021113100000000, -0.0001960700000000 ] - [ 0.0025235500000000, -0.0024340400000000, 0.0014982800000000 ] - [ 0.0024152800000000, -0.0023545100000000, -0.0001215000000000 ] - [ 0.0017573000000000, -0.0015648900000000, 0.0002318800000000 ] - [ 0.0022023500000000, -0.0021113100000000, -0.0001960700000000 ] - [ 0.0018894000000000, -0.0018680400000000, 0.0023358300000000 ] - [ 0.0028063800000000, -0.0026158600000000, 0.0011159300000000 ] - [ 0.0020218200000000, -0.0019610400000000, 0.0007587500000000 ] - [ 0.0022647700000000, -0.0021738400000000, 0.0006843800000000 ] - [ -0.0018894000000000, 0.0018680400000000, 0.0023358300000000 ] - [ -0.0028063800000000, 0.0026158600000000, 0.0011159300000000 ] - [ -0.0020218200000000, 0.0019610400000000, 0.0007587500000000 ] - [ -0.0022647700000000, 0.0021738400000000, 0.0006843800000000 ] - [ 0.0018680400000000, 0.0018894000000000, 0.0023358300000000 ] - [ 0.0019610400000000, 0.0020218200000000, 0.0007587500000000 ] - [ 0.0026158600000000, 0.0028063800000000, 0.0011159300000000 ] - [ 0.0021738400000000, 0.0022647700000000, 0.0006843800000000 ] - [ -0.0005558400000000, -0.0006851500000000, -0.0001938300000000 ] - [ 0.0006851500000000, -0.0005558400000000, -0.0001938300000000 ] - [ -0.0006851500000000, 0.0005558400000000, -0.0001938300000000 ] - [ 0.0005558400000000, 0.0006851500000000, -0.0001938300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001704400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000678600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000678600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000011700000000 ] - [ -0.0031240900000000, -0.0020556200000000, -0.0008452200000000 ] - [ -0.0019116600000000, -0.0020876800000000, -0.0001215600000000 ] - [ -0.0023799900000000, -0.0023615900000000, 0.0000430100000000 ] - [ -0.0021085700000000, -0.0022801300000000, 0.0001575700000000 ] - [ -0.0023195700000000, -0.0012575000000000, -0.0017246600000000 ] - [ -0.0020127600000000, -0.0019938600000000, -0.0008426200000000 ] - [ -0.0022890400000000, -0.0024637300000000, -0.0010052000000000 ] - [ -0.0020952800000000, -0.0022662300000000, -0.0007264500000000 ] - [ 0.0023195700000000, 0.0012575000000000, -0.0017246600000000 ] - [ 0.0020127600000000, 0.0019938600000000, -0.0008426200000000 ] - [ 0.0022890400000000, 0.0024637300000000, -0.0010052000000000 ] - [ 0.0020952800000000, 0.0022662300000000, -0.0007264500000000 ] - [ -0.0012575000000000, 0.0023195700000000, -0.0017246600000000 ] - [ -0.0024637300000000, 0.0022890400000000, -0.0010052000000000 ] - [ -0.0019938600000000, 0.0020127600000000, -0.0008426200000000 ] - [ -0.0022662300000000, 0.0020952800000000, -0.0007264500000000 ] - [ 0.0012575000000000, -0.0023195700000000, -0.0017246600000000 ] - [ 0.0024637300000000, -0.0022890400000000, -0.0010052000000000 ] - [ 0.0019938600000000, -0.0020127600000000, -0.0008426200000000 ] - [ 0.0022662300000000, -0.0020952800000000, -0.0007264500000000 ] - [ 0.0020556200000000, -0.0031240900000000, -0.0008452200000000 ] - [ 0.0023615900000000, -0.0023799900000000, 0.0000430100000000 ] - [ 0.0020876800000000, -0.0019116600000000, -0.0001215600000000 ] - [ 0.0022801300000000, -0.0021085700000000, 0.0001575700000000 ] - [ -0.0020556200000000, 0.0031240900000000, -0.0008452200000000 ] - [ -0.0023615900000000, 0.0023799900000000, 0.0000430100000000 ] - [ -0.0020876800000000, 0.0019116600000000, -0.0001215600000000 ] - [ -0.0022801300000000, 0.0021085700000000, 0.0001575700000000 ] - [ 0.0031240900000000, 0.0020556200000000, -0.0008452200000000 ] - [ 0.0019116600000000, 0.0020876800000000, -0.0001215600000000 ] - [ 0.0023799900000000, 0.0023615900000000, 0.0000430100000000 ] - [ 0.0021085700000000, 0.0022801300000000, 0.0001575700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004773900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000680800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000680800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000012400000000 ] - [ 0.0006830300000000, 0.0005575400000000, -0.0001924200000000 ] - [ -0.0005575400000000, 0.0006830300000000, -0.0001924200000000 ] - [ 0.0005575400000000, -0.0006830300000000, -0.0001924200000000 ] - [ -0.0006830300000000, -0.0005575400000000, -0.0001924200000000 ] - [ 0.0014707300000000, 0.0000090000000000, -0.0031315400000000 ] - [ 0.0000499700000000, -0.0000002100000000, -0.0004805700000000 ] - [ -0.0014707300000000, -0.0000090000000000, -0.0031315400000000 ] - [ -0.0000499700000000, 0.0000002100000000, -0.0004805700000000 ] - [ 0.0000090000000000, -0.0014707300000000, -0.0031315400000000 ] - [ -0.0000090000000000, 0.0014707300000000, -0.0031315400000000 ] - [ -0.0000002100000000, -0.0000499700000000, -0.0004805700000000 ] - [ 0.0000002100000000, 0.0000499700000000, -0.0004805700000000 ] - [ -0.0000001000000000, -0.0005308400000000, 0.0011363100000000 ] - [ 0.0000001000000000, 0.0005308400000000, 0.0011363100000000 ] - [ 0.0000004300000000, -0.0000880700000000, 0.0004747300000000 ] - [ -0.0000004300000000, 0.0000880700000000, 0.0004747300000000 ] - [ 0.0005308400000000, -0.0000001000000000, 0.0011363100000000 ] - [ 0.0000880700000000, 0.0000004300000000, 0.0004747300000000 ] - [ -0.0005308400000000, 0.0000001000000000, 0.0011363100000000 ] - [ -0.0000880700000000, -0.0000004300000000, 0.0004747300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0277118900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006969700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006969700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003359900000000 ] - [ -0.0003305200000000, 0.0003323600000000, -0.0014437400000000 ] - [ -0.0003323600000000, -0.0003305200000000, -0.0014437400000000 ] - [ 0.0003323600000000, 0.0003305200000000, -0.0014437400000000 ] - [ 0.0003305200000000, -0.0003323600000000, -0.0014437400000000 ] - [ -0.0001162800000000, 0.0001146100000000, 0.0008357100000000 ] - [ -0.0001146100000000, -0.0001162800000000, 0.0008357100000000 ] - [ 0.0001146100000000, 0.0001162800000000, 0.0008357100000000 ] - [ 0.0001162800000000, -0.0001146100000000, 0.0008357100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041942200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005826300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005826300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003659100000000 ] - [ -0.0020901100000000, -0.0041277800000000, 0.0029615900000000 ] - [ 0.0002448600000000, -0.0000083200000000, 0.0000839800000000 ] - [ -0.0002545500000000, 0.0013165200000000, 0.0007526700000000 ] - [ 0.0001574400000000, 0.0002790300000000, -0.0000130700000000 ] - [ 0.0041277800000000, -0.0020901100000000, 0.0029615900000000 ] - [ -0.0013165200000000, -0.0002545500000000, 0.0007526700000000 ] - [ 0.0000083200000000, 0.0002448600000000, 0.0000839800000000 ] - [ -0.0002790300000000, 0.0001574400000000, -0.0000130700000000 ] - [ -0.0041277800000000, 0.0020901100000000, 0.0029615900000000 ] - [ 0.0013165200000000, 0.0002545500000000, 0.0007526700000000 ] - [ -0.0000083200000000, -0.0002448600000000, 0.0000839800000000 ] - [ 0.0002790300000000, -0.0001574400000000, -0.0000130700000000 ] - [ 0.0020901100000000, 0.0041277800000000, 0.0029615900000000 ] - [ -0.0002448600000000, 0.0000083200000000, 0.0000839800000000 ] - [ 0.0002545500000000, -0.0013165200000000, 0.0007526700000000 ] - [ -0.0001574400000000, -0.0002790300000000, -0.0000130700000000 ] - [ -0.0043217600000000, -0.0019537000000000, 0.0029816500000000 ] - [ 0.0011551700000000, -0.0000976500000000, 0.0007461200000000 ] - [ -0.0001664800000000, 0.0004029100000000, 0.0000879000000000 ] - [ 0.0001212500000000, 0.0003145200000000, -0.0000133600000000 ] - [ 0.0019537000000000, -0.0043217600000000, 0.0029816500000000 ] - [ -0.0004029100000000, -0.0001664800000000, 0.0000879000000000 ] - [ 0.0000976500000000, 0.0011551700000000, 0.0007461200000000 ] - [ -0.0003145200000000, 0.0001212500000000, -0.0000133600000000 ] - [ -0.0019537000000000, 0.0043217600000000, 0.0029816500000000 ] - [ 0.0004029100000000, 0.0001664800000000, 0.0000879000000000 ] - [ -0.0000976500000000, -0.0011551700000000, 0.0007461200000000 ] - [ 0.0003145200000000, -0.0001212500000000, -0.0000133600000000 ] - [ 0.0043217600000000, 0.0019537000000000, 0.0029816500000000 ] - [ -0.0011551700000000, 0.0000976500000000, 0.0007461200000000 ] - [ 0.0001664800000000, -0.0004029100000000, 0.0000879000000000 ] - [ -0.0001212500000000, -0.0003145200000000, -0.0000133600000000 ]- atom: 113 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0048906000000000, -0.0007296600000000, -0.0004340700000000 ] - [ -0.0046310900000000, -0.0024028300000000, -0.0007729000000000 ] - [ -0.0018597100000000, -0.0021019200000000, 0.0006623600000000 ] - [ -0.0025627200000000, -0.0021624600000000, 0.0003348600000000 ] - [ -0.0014640100000000, -0.0013345500000000, -0.0017153600000000 ] - [ -0.0026833600000000, -0.0023618700000000, -0.0002178900000000 ] - [ -0.0015988100000000, -0.0021591100000000, -0.0005049800000000 ] - [ -0.0026614700000000, -0.0020431400000000, -0.0002612200000000 ] - [ 0.0017847000000000, 0.0016596800000000, 0.0003423700000000 ] - [ 0.0016297100000000, 0.0020787400000000, -0.0014148400000000 ] - [ 0.0021565200000000, 0.0023656800000000, -0.0002955700000000 ] - [ 0.0022273600000000, 0.0021666700000000, -0.0007161900000000 ] - [ -0.0018579700000000, 0.0020447800000000, -0.0003134100000000 ] - [ -0.0024786200000000, 0.0023885100000000, -0.0005240200000000 ] - [ -0.0019592900000000, 0.0027814700000000, 0.0005484200000000 ] - [ -0.0024944700000000, 0.0019736400000000, -0.0007386000000000 ] - [ 0.0036571200000000, -0.0027372600000000, 0.0001895800000000 ] - [ 0.0013683900000000, -0.0021509400000000, -0.0006884400000000 ] - [ 0.0024882700000000, -0.0020409400000000, -0.0003057800000000 ] - [ 0.0018635300000000, -0.0021321700000000, -0.0005090000000000 ] - [ 0.0014864600000000, -0.0030156200000000, 0.0009571900000000 ] - [ 0.0009905600000000, -0.0005779500000000, 0.0001302000000000 ] - [ 0.0012265600000000, -0.0008007400000000, 0.0009847100000000 ] - [ 0.0021786200000000, -0.0040659300000000, -0.0005517700000000 ] - [ 0.0083901000000000, -0.0055662100000000, 0.0144878400000000 ] - [ -0.0037793600000000, 0.0020271900000000, 0.0006260100000000 ] - [ -0.0016248200000000, 0.0020520200000000, 0.0004864300000000 ] - [ -0.0027675700000000, 0.0024460500000000, 0.0004270500000000 ] - [ 0.0035841400000000, 0.0019576700000000, 0.0007117600000000 ] - [ 0.0014763100000000, 0.0022094100000000, 0.0004101300000000 ] - [ 0.0076867300000000, 0.0052351700000000, 0.0010253800000000 ] - [ 0.0007022600000000, 0.0019657000000000, 0.0005600800000000 ] - [ -0.0009217800000000, -0.0003943100000000, 0.0000000000000000 ] - [ 0.0005015800000000, 0.0004961300000000, 0.0000000000000000 ] - [ -0.0033420600000000, 0.0009205400000000, 0.0000000000000000 ] - [ 0.0130496100000000, 0.0023889200000000, 0.0000000000000000 ] - [ 0.0068942800000000, 0.0002571800000000, 0.0000000000000000 ] - [ -0.0018863000000000, 0.0002595500000000, 0.0000000000000000 ] - [ 0.0013748300000000, 0.0007962500000000, 0.0000000000000000 ] - [ -0.0009218900000000, -0.0005095100000000, 0.0000000000000000 ] - [ -0.0014640100000000, -0.0013345500000000, 0.0017153600000000 ] - [ -0.0026833600000000, -0.0023618700000000, 0.0002178900000000 ] - [ -0.0015988100000000, -0.0021591100000000, 0.0005049800000000 ] - [ -0.0026614700000000, -0.0020431400000000, 0.0002612200000000 ] - [ 0.0048906000000000, -0.0007296600000000, 0.0004340700000000 ] - [ -0.0046310900000000, -0.0024028300000000, 0.0007729000000000 ] - [ -0.0018597100000000, -0.0021019200000000, -0.0006623600000000 ] - [ -0.0025627200000000, -0.0021624600000000, -0.0003348600000000 ] - [ 0.0035841400000000, 0.0019576700000000, -0.0007117600000000 ] - [ 0.0014763100000000, 0.0022094100000000, -0.0004101300000000 ] - [ 0.0076867300000000, 0.0052351700000000, -0.0010253800000000 ] - [ 0.0007022600000000, 0.0019657000000000, -0.0005600800000000 ] - [ 0.0083901000000000, -0.0055662100000000, -0.0144878400000000 ] - [ -0.0037793600000000, 0.0020271900000000, -0.0006260100000000 ] - [ -0.0016248200000000, 0.0020520200000000, -0.0004864300000000 ] - [ -0.0027675700000000, 0.0024460500000000, -0.0004270500000000 ] - [ 0.0014864600000000, -0.0030156200000000, -0.0009571900000000 ] - [ 0.0009905600000000, -0.0005779500000000, -0.0001302000000000 ] - [ 0.0012265600000000, -0.0008007400000000, -0.0009847100000000 ] - [ 0.0021786200000000, -0.0040659300000000, 0.0005517700000000 ] - [ 0.0036571200000000, -0.0027372600000000, -0.0001895800000000 ] - [ 0.0013683900000000, -0.0021509400000000, 0.0006884400000000 ] - [ 0.0024882700000000, -0.0020409400000000, 0.0003057800000000 ] - [ 0.0018635300000000, -0.0021321700000000, 0.0005090000000000 ] - [ -0.0018579700000000, 0.0020447800000000, 0.0003134100000000 ] - [ -0.0024786200000000, 0.0023885100000000, 0.0005240200000000 ] - [ -0.0019592900000000, 0.0027814700000000, -0.0005484200000000 ] - [ -0.0024944700000000, 0.0019736400000000, 0.0007386000000000 ] - [ 0.0017847000000000, 0.0016596800000000, -0.0003423700000000 ] - [ 0.0016297100000000, 0.0020787400000000, 0.0014148400000000 ] - [ 0.0021565200000000, 0.0023656800000000, 0.0002955700000000 ] - [ 0.0022273600000000, 0.0021666700000000, 0.0007161900000000 ] - [ 0.0006401700000000, -0.0003201400000000, 0.0000000000000000 ] - [ -0.0006765300000000, 0.0001314200000000, 0.0000000000000000 ] - [ 0.0005154000000000, 0.0004202700000000, 0.0000000000000000 ] - [ -0.0003802100000000, -0.0000338600000000, 0.0000000000000000 ] - [ -0.0001885800000000, -0.0000029000000000, 0.0000000000000000 ] - [ 0.0000655500000000, 0.0003324500000000, 0.0000000000000000 ] - [ -0.0005191600000000, -0.0000447500000000, 0.0000000000000000 ] - [ 0.0006096000000000, -0.0001802900000000, 0.0000000000000000 ] - [ -0.0001254600000000, -0.0000710800000000, -0.0001221700000000 ] - [ 0.0002734400000000, -0.0000376800000000, 0.0000725700000000 ] - [ -0.0031439800000000, -0.0025797700000000, -0.0031915000000000 ] - [ 0.0007103000000000, 0.0006504800000000, 0.0006559600000000 ] - [ 0.0005202300000000, 0.0001628200000000, -0.0004231400000000 ] - [ 0.0024033800000000, -0.0012937000000000, 0.0022937200000000 ] - [ 0.0004088600000000, -0.0003337200000000, -0.0003555000000000 ] - [ -0.0007436500000000, 0.0002060500000000, 0.0005156200000000 ] - [ 0.0005202300000000, 0.0001628200000000, 0.0004231400000000 ] - [ 0.0024033800000000, -0.0012937000000000, -0.0022937200000000 ] - [ 0.0004088600000000, -0.0003337200000000, 0.0003555000000000 ] - [ -0.0007436500000000, 0.0002060500000000, -0.0005156200000000 ] - [ -0.0001254600000000, -0.0000710800000000, 0.0001221700000000 ] - [ 0.0002734400000000, -0.0000376800000000, -0.0000725700000000 ] - [ -0.0031439800000000, -0.0025797700000000, 0.0031915000000000 ] - [ 0.0007103000000000, 0.0006504800000000, -0.0006559600000000 ] - [ -0.0029605100000000, 0.0017708200000000, -0.0020217800000000 ] - [ 0.0009964000000000, -0.0002166400000000, 0.0003251900000000 ] - [ -0.0002065300000000, -0.0004088400000000, -0.0001813500000000 ] - [ 0.0006324400000000, 0.0000681100000000, 0.0002370700000000 ] - [ 0.0002541900000000, 0.0001742200000000, -0.0002004600000000 ] - [ -0.0003644900000000, -0.0004844700000000, 0.0000868300000000 ] - [ 0.0022112500000000, -0.0007053500000000, -0.0012354600000000 ] - [ 0.0003598100000000, 0.0020243700000000, 0.0042440400000000 ] - [ 0.0002541900000000, 0.0001742200000000, 0.0002004600000000 ] - [ -0.0003644900000000, -0.0004844700000000, -0.0000868300000000 ] - [ 0.0022112500000000, -0.0007053500000000, 0.0012354600000000 ] - [ 0.0003598100000000, 0.0020243700000000, -0.0042440400000000 ] - [ -0.0029605100000000, 0.0017708200000000, 0.0020217800000000 ] - [ 0.0009964000000000, -0.0002166400000000, -0.0003251900000000 ] - [ -0.0002065300000000, -0.0004088400000000, 0.0001813500000000 ] - [ 0.0006324400000000, 0.0000681100000000, -0.0002370700000000 ] - [ -0.0814494900000000, 0.0187734300000000, 0.0000000000000000 ] - [ 0.0031246300000000, 0.0001640900000000, 0.0000000000000000 ] - [ -0.0009123900000000, 0.0001647500000000, 0.0000000000000000 ] - [ 0.0009701700000000, 0.0001185700000000, 0.0000000000000000 ] - [ 0.0095305600000000, 0.0056497000000000, 0.0000000000000000 ] - [ 0.0096515900000000, -0.0047845600000000, 0.0000000000000000 ] - [ -0.0001480400000000, -0.0004149200000000, 0.0000000000000000 ] - [ -0.0001552900000000, 0.0007063100000000, 0.0000000000000000 ] - [ -0.0049133300000000, -0.0056877900000000, 0.0000000000000000 ] - [ 0.0018115400000000, 0.0004143100000000, 0.0000000000000000 ] - [ -0.0049495100000000, 0.0047424500000000, 0.0000000000000000 ] - [ 0.0018110200000000, -0.0006993300000000, 0.0000000000000000 ] - [ 0.0011786800000000, 0.0023613700000000, 0.0000000000000000 ] - [ 0.0014148400000000, -0.0015470900000000, 0.0000000000000000 ] - [ 0.0097232800000000, -0.0187777700000000, 0.0000000000000000 ] - [ 0.0052085500000000, 0.0023651700000000, 0.0000000000000000 ] - [ -0.0003397800000000, 0.0007221700000000, 0.0000000000000000 ] - [ 0.0005017500000000, -0.0004297600000000, 0.0000000000000000 ] - [ 0.0005018800000000, -0.0004293200000000, 0.0000000000000000 ] - [ -0.0003418900000000, 0.0003307500000000, 0.0000000000000000 ] - [ -0.0014476800000000, -0.0006741100000000, 0.0000000000000000 ] - [ 0.0005912600000000, 0.0000372800000000, 0.0000000000000000 ] - [ -0.0011447800000000, -0.0002267700000000, 0.0000000000000000 ] - [ 0.0007851800000000, 0.0001435700000000, 0.0000000000000000 ] - [ -0.0003734300000000, 0.0002292100000000, 0.0000000000000000 ] - [ 0.0008466100000000, 0.0006699800000000, 0.0000000000000000 ] - [ -0.0001606100000000, -0.0001422900000000, 0.0000000000000000 ] - [ 0.0003894000000000, -0.0000360500000000, 0.0000000000000000 ] - [ -0.0011650200000000, 0.0008490900000000, 0.0000000000000000 ] - [ 0.0013321600000000, -0.0002965600000000, 0.0000000000000000 ] - [ -0.0004681100000000, -0.0002956400000000, 0.0000000000000000 ] - [ 0.0006010500000000, -0.0003065800000000, 0.0000000000000000 ]- atom: 113 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0096798200000000, -0.0036649800000000, 0.0015602300000000 ] - [ 0.0002352600000000, -0.0019631400000000, 0.0016448000000000 ] - [ -0.0025118900000000, -0.0022685900000000, 0.0002246600000000 ] - [ -0.0018105700000000, -0.0022123000000000, 0.0005489600000000 ] - [ -0.0029094600000000, -0.0030393300000000, 0.0008350400000000 ] - [ -0.0016880400000000, -0.0020082600000000, -0.0006692800000000 ] - [ -0.0027692100000000, -0.0022134200000000, -0.0003768400000000 ] - [ -0.0017115800000000, -0.0023293200000000, -0.0006238100000000 ] - [ 0.0025887200000000, 0.0027128300000000, -0.0012298400000000 ] - [ 0.0027473000000000, 0.0022966800000000, 0.0005383300000000 ] - [ 0.0022135000000000, 0.0020062800000000, -0.0005886400000000 ] - [ 0.0021456400000000, 0.0022036800000000, -0.0001713600000000 ] - [ -0.0025146500000000, 0.0023287900000000, -0.0005722100000000 ] - [ -0.0018940900000000, 0.0019849700000000, -0.0003598300000000 ] - [ -0.0024162400000000, 0.0015861700000000, -0.0014373100000000 ] - [ -0.0018772300000000, 0.0023975800000000, -0.0001505700000000 ] - [ 0.0007128500000000, -0.0016377500000000, -0.0010831300000000 ] - [ 0.0030022500000000, -0.0022200600000000, -0.0002008100000000 ] - [ 0.0018834600000000, -0.0023302900000000, -0.0005788200000000 ] - [ 0.0025097500000000, -0.0022424000000000, -0.0003755100000000 ] - [ 0.0028854900000000, -0.0013459300000000, -0.0000689300000000 ] - [ 0.0033906900000000, -0.0037973000000000, 0.0007432600000000 ] - [ 0.0031491200000000, -0.0035818400000000, -0.0001043000000000 ] - [ 0.0021902200000000, -0.0003281000000000, 0.0014275200000000 ] - [ -0.0125962300000000, 0.0096768200000000, -0.0132808100000000 ] - [ -0.0005959600000000, 0.0023476500000000, 0.0002599200000000 ] - [ -0.0027412700000000, 0.0023225600000000, 0.0003990700000000 ] - [ -0.0016052800000000, 0.0019245300000000, 0.0004577400000000 ] - [ 0.0007890500000000, 0.0024175100000000, 0.0001767100000000 ] - [ 0.0028979400000000, 0.0021649800000000, 0.0004747400000000 ] - [ -0.0033293900000000, -0.0008061100000000, -0.0001062400000000 ] - [ 0.0036683600000000, 0.0024028600000000, 0.0003252100000000 ] - [ 0.0009118600000000, 0.0003950300000000, 0.0000000000000000 ] - [ -0.0004983700000000, -0.0004970300000000, 0.0000000000000000 ] - [ 0.0033518500000000, -0.0009215100000000, 0.0000000000000000 ] - [ -0.0123126000000000, -0.0020461700000000, 0.0000000000000000 ] - [ -0.0070013200000000, -0.0004650200000000, 0.0000000000000000 ] - [ 0.0018837400000000, -0.0002567000000000, 0.0000000000000000 ] - [ -0.0013795000000000, -0.0007845500000000, 0.0000000000000000 ] - [ 0.0009239900000000, 0.0005082600000000, 0.0000000000000000 ] - [ -0.0029094600000000, -0.0030393300000000, -0.0008350400000000 ] - [ -0.0016880400000000, -0.0020082600000000, 0.0006692800000000 ] - [ -0.0027692100000000, -0.0022134200000000, 0.0003768400000000 ] - [ -0.0017115800000000, -0.0023293200000000, 0.0006238100000000 ] - [ -0.0096798200000000, -0.0036649800000000, -0.0015602300000000 ] - [ 0.0002352600000000, -0.0019631400000000, -0.0016448000000000 ] - [ -0.0025118900000000, -0.0022685900000000, -0.0002246600000000 ] - [ -0.0018105700000000, -0.0022123000000000, -0.0005489600000000 ] - [ 0.0007890500000000, 0.0024175100000000, -0.0001767100000000 ] - [ 0.0028979400000000, 0.0021649800000000, -0.0004747400000000 ] - [ -0.0033293900000000, -0.0008061100000000, 0.0001062400000000 ] - [ 0.0036683600000000, 0.0024028600000000, -0.0003252100000000 ] - [ -0.0125962300000000, 0.0096768200000000, 0.0132808100000000 ] - [ -0.0005959600000000, 0.0023476500000000, -0.0002599200000000 ] - [ -0.0027412700000000, 0.0023225600000000, -0.0003990700000000 ] - [ -0.0016052800000000, 0.0019245300000000, -0.0004577400000000 ] - [ 0.0028854900000000, -0.0013459300000000, 0.0000689300000000 ] - [ 0.0033906900000000, -0.0037973000000000, -0.0007432600000000 ] - [ 0.0031491200000000, -0.0035818400000000, 0.0001043000000000 ] - [ 0.0021902200000000, -0.0003281000000000, -0.0014275200000000 ] - [ 0.0007128500000000, -0.0016377500000000, 0.0010831300000000 ] - [ 0.0030022500000000, -0.0022200600000000, 0.0002008100000000 ] - [ 0.0018834600000000, -0.0023302900000000, 0.0005788200000000 ] - [ 0.0025097500000000, -0.0022424000000000, 0.0003755100000000 ] - [ -0.0025146500000000, 0.0023287900000000, 0.0005722100000000 ] - [ -0.0018940900000000, 0.0019849700000000, 0.0003598300000000 ] - [ -0.0024162400000000, 0.0015861700000000, 0.0014373100000000 ] - [ -0.0018772300000000, 0.0023975800000000, 0.0001505700000000 ] - [ 0.0025887200000000, 0.0027128300000000, 0.0012298400000000 ] - [ 0.0027473000000000, 0.0022966800000000, -0.0005383300000000 ] - [ 0.0022135000000000, 0.0020062800000000, 0.0005886400000000 ] - [ 0.0021456400000000, 0.0022036800000000, 0.0001713600000000 ] - [ -0.0006406400000000, 0.0003217800000000, 0.0000000000000000 ] - [ 0.0006799500000000, -0.0001300900000000, 0.0000000000000000 ] - [ -0.0005166500000000, -0.0004252800000000, 0.0000000000000000 ] - [ 0.0003804500000000, 0.0000319700000000, 0.0000000000000000 ] - [ 0.0001882400000000, 0.0000027300000000, 0.0000000000000000 ] - [ -0.0000631000000000, -0.0003350800000000, 0.0000000000000000 ] - [ 0.0005166700000000, 0.0000445600000000, 0.0000000000000000 ] - [ -0.0006121900000000, 0.0001793900000000, 0.0000000000000000 ] - [ 0.0001258400000000, 0.0000705300000000, 0.0001210400000000 ] - [ -0.0002733100000000, 0.0000384600000000, -0.0000724700000000 ] - [ 0.0031875700000000, 0.0026118500000000, 0.0031910700000000 ] - [ -0.0007077500000000, -0.0006460600000000, -0.0006490700000000 ] - [ -0.0005194800000000, -0.0001638500000000, 0.0004223300000000 ] - [ -0.0024155300000000, 0.0013091500000000, -0.0023072800000000 ] - [ -0.0004098800000000, 0.0003361200000000, 0.0003576200000000 ] - [ 0.0007347900000000, -0.0002045600000000, -0.0005124800000000 ] - [ -0.0005194800000000, -0.0001638500000000, -0.0004223300000000 ] - [ -0.0024155300000000, 0.0013091500000000, 0.0023072800000000 ] - [ -0.0004098800000000, 0.0003361200000000, -0.0003576200000000 ] - [ 0.0007347900000000, -0.0002045600000000, 0.0005124800000000 ] - [ 0.0001258400000000, 0.0000705300000000, -0.0001210400000000 ] - [ -0.0002733100000000, 0.0000384600000000, 0.0000724700000000 ] - [ 0.0031875700000000, 0.0026118500000000, -0.0031910700000000 ] - [ -0.0007077500000000, -0.0006460600000000, 0.0006490700000000 ] - [ 0.0029668900000000, -0.0017802600000000, 0.0020220300000000 ] - [ -0.0009971900000000, 0.0002127000000000, -0.0003218900000000 ] - [ 0.0002153000000000, 0.0003992500000000, 0.0001710800000000 ] - [ -0.0006304800000000, -0.0000667000000000, -0.0002349700000000 ] - [ -0.0002521300000000, -0.0001735500000000, 0.0001998800000000 ] - [ 0.0003621900000000, 0.0004853900000000, -0.0000879000000000 ] - [ -0.0022158100000000, 0.0006993100000000, 0.0012363900000000 ] - [ -0.0003675600000000, -0.0020188000000000, -0.0042054700000000 ] - [ -0.0002521300000000, -0.0001735500000000, -0.0001998800000000 ] - [ 0.0003621900000000, 0.0004853900000000, 0.0000879000000000 ] - [ -0.0022158100000000, 0.0006993100000000, -0.0012363900000000 ] - [ -0.0003675600000000, -0.0020188000000000, 0.0042054700000000 ] - [ 0.0029668900000000, -0.0017802600000000, -0.0020220300000000 ] - [ -0.0009971900000000, 0.0002127000000000, 0.0003218900000000 ] - [ 0.0002153000000000, 0.0003992500000000, -0.0001710800000000 ] - [ -0.0006304800000000, -0.0000667000000000, 0.0002349700000000 ] - [ 0.0811788000000000, -0.0183783000000000, 0.0000000000000000 ] - [ -0.0032781000000000, -0.0000089200000000, 0.0000000000000000 ] - [ 0.0007497900000000, -0.0000100000000000, 0.0000000000000000 ] - [ -0.0011285600000000, 0.0000426300000000, 0.0000000000000000 ] - [ -0.0098014700000000, -0.0058809400000000, 0.0000000000000000 ] - [ -0.0096814600000000, 0.0045302600000000, 0.0000000000000000 ] - [ -0.0000036600000000, 0.0002561900000000, 0.0000000000000000 ] - [ -0.0000098100000000, -0.0008582800000000, 0.0000000000000000 ] - [ 0.0050622700000000, 0.0058439100000000, 0.0000000000000000 ] - [ -0.0016516400000000, -0.0002580200000000, 0.0000000000000000 ] - [ 0.0050244300000000, -0.0045731500000000, 0.0000000000000000 ] - [ -0.0016512000000000, 0.0008659000000000, 0.0000000000000000 ] - [ -0.0010058200000000, -0.0025119500000000, 0.0000000000000000 ] - [ -0.0012569000000000, 0.0013826400000000, 0.0000000000000000 ] - [ -0.0095687600000000, 0.0188004300000000, 0.0000000000000000 ] - [ -0.0050046600000000, -0.0025065600000000, 0.0000000000000000 ] - [ 0.0001798400000000, -0.0005639200000000, 0.0000000000000000 ] - [ -0.0006630100000000, 0.0005902300000000, 0.0000000000000000 ] - [ -0.0006628500000000, 0.0005901300000000, 0.0000000000000000 ] - [ 0.0001779900000000, -0.0001672200000000, 0.0000000000000000 ] - [ 0.0012905400000000, 0.0005140300000000, 0.0000000000000000 ] - [ -0.0007530700000000, -0.0001968600000000, 0.0000000000000000 ] - [ 0.0009878700000000, 0.0000732700000000, 0.0000000000000000 ] - [ -0.0009418100000000, -0.0003011900000000, 0.0000000000000000 ] - [ 0.0005324200000000, -0.0000695800000000, 0.0000000000000000 ] - [ -0.0006882600000000, -0.0005179000000000, 0.0000000000000000 ] - [ 0.0003207900000000, 0.0003026600000000, 0.0000000000000000 ] - [ -0.0002315200000000, 0.0001967400000000, 0.0000000000000000 ] - [ 0.0013265800000000, -0.0010150700000000, 0.0000000000000000 ] - [ -0.0011730200000000, 0.0001349200000000, 0.0000000000000000 ] - [ 0.0006284600000000, 0.0001354500000000, 0.0000000000000000 ] - [ -0.0004408500000000, 0.0001486600000000, 0.0000000000000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0028666200000000, -0.0013329700000000, 0.0062273200000000 ] - [ -0.0023226000000000, -0.0021864300000000, 0.0013185600000000 ] - [ -0.0021313100000000, -0.0019942700000000, 0.0005890100000000 ] - [ -0.0022779600000000, -0.0021654400000000, 0.0005510800000000 ] - [ -0.0021183800000000, -0.0014335800000000, -0.0023150000000000 ] - [ -0.0021039600000000, -0.0021004900000000, -0.0005405400000000 ] - [ -0.0023274500000000, -0.0025148200000000, -0.0012706900000000 ] - [ -0.0021423000000000, -0.0023328300000000, -0.0006365600000000 ] - [ 0.0025148200000000, 0.0023274500000000, -0.0012706900000000 ] - [ 0.0014335800000000, 0.0021183800000000, -0.0023150000000000 ] - [ 0.0023328300000000, 0.0021423000000000, -0.0006365600000000 ] - [ 0.0021004900000000, 0.0021039600000000, -0.0005405400000000 ] - [ -0.0021689900000000, 0.0024074800000000, -0.0006523200000000 ] - [ -0.0022369400000000, 0.0022369400000000, -0.0006493000000000 ] - [ -0.0015677400000000, 0.0015677400000000, -0.0021611500000000 ] - [ -0.0024074800000000, 0.0021689900000000, -0.0006523200000000 ] - [ 0.0020751500000000, -0.0020751500000000, -0.0028454400000000 ] - [ 0.0023093400000000, -0.0022024800000000, -0.0005897100000000 ] - [ 0.0022024800000000, -0.0023093400000000, -0.0005897100000000 ] - [ 0.0021633900000000, -0.0021633900000000, -0.0004948800000000 ] - [ 0.0021803300000000, -0.0020972400000000, 0.0009041000000000 ] - [ 0.0002646500000000, -0.0002646500000000, 0.0015489400000000 ] - [ 0.0024583300000000, -0.0024583300000000, 0.0009592600000000 ] - [ 0.0020972400000000, -0.0021803300000000, 0.0009041000000000 ] - [ 0.0081588800000000, -0.0081588800000000, 0.0190033500000000 ] - [ -0.0019679000000000, 0.0023997900000000, 0.0007086400000000 ] - [ -0.0023997900000000, 0.0019679000000000, 0.0007086400000000 ] - [ -0.0021010000000000, 0.0021010000000000, 0.0004998300000000 ] - [ 0.0021864300000000, 0.0023226000000000, 0.0013185600000000 ] - [ 0.0021654400000000, 0.0022779600000000, 0.0005510800000000 ] - [ 0.0013329700000000, 0.0028666200000000, 0.0062273200000000 ] - [ 0.0019942700000000, 0.0021313100000000, 0.0005890100000000 ] - [ -0.0000024900000000, -0.0000006500000000, 0.0001229500000000 ] - [ -0.0000004200000000, 0.0000029900000000, 0.0002869700000000 ] - [ 0.0000040700000000, -0.0000018700000000, 0.0018147100000000 ] - [ -0.0000032500000000, 0.0000044100000000, 0.0036561100000000 ] - [ -0.0000044100000000, 0.0000032500000000, 0.0036561100000000 ] - [ -0.0000029900000000, 0.0000004200000000, 0.0002869700000000 ] - [ 0.0000018700000000, -0.0000040700000000, 0.0018147100000000 ] - [ 0.0000006500000000, 0.0000024900000000, 0.0001229500000000 ] - [ -0.0022553100000000, -0.0029326100000000, -0.0014287100000000 ] - [ -0.0022701400000000, -0.0022716500000000, 0.0003401800000000 ] - [ -0.0020450700000000, -0.0018617300000000, -0.0003914000000000 ] - [ -0.0022301100000000, -0.0020393700000000, 0.0002448800000000 ] - [ -0.0017425600000000, -0.0030201100000000, 0.0051570000000000 ] - [ -0.0020566500000000, -0.0021927700000000, 0.0004353100000000 ] - [ -0.0022392400000000, -0.0023796200000000, -0.0002954800000000 ] - [ -0.0020949900000000, -0.0022064000000000, -0.0003319800000000 ] - [ 0.0021927700000000, 0.0020566500000000, 0.0004353100000000 ] - [ 0.0022064000000000, 0.0020949900000000, -0.0003319800000000 ] - [ 0.0030201100000000, 0.0017425600000000, 0.0051570000000000 ] - [ 0.0023796200000000, 0.0022392400000000, -0.0002954800000000 ] - [ -0.0121432200000000, 0.0121432200000000, 0.0177682600000000 ] - [ -0.0024095100000000, 0.0019733500000000, -0.0001736500000000 ] - [ -0.0019733500000000, 0.0024095100000000, -0.0001736500000000 ] - [ -0.0022717600000000, 0.0022717600000000, -0.0003842000000000 ] - [ 0.0021902400000000, -0.0022731700000000, 0.0000148600000000 ] - [ 0.0041115800000000, -0.0041115800000000, 0.0006679600000000 ] - [ 0.0019110200000000, -0.0019110200000000, 0.0000740200000000 ] - [ 0.0022731700000000, -0.0021902400000000, 0.0000148600000000 ] - [ 0.0023016300000000, -0.0023016300000000, -0.0019641800000000 ] - [ 0.0020615400000000, -0.0021717900000000, 0.0002901100000000 ] - [ 0.0021717900000000, -0.0020615400000000, 0.0002901100000000 ] - [ 0.0022089500000000, -0.0022089500000000, 0.0003871900000000 ] - [ -0.0022023500000000, 0.0019677500000000, 0.0002294300000000 ] - [ -0.0021378400000000, 0.0021378400000000, 0.0002316400000000 ] - [ -0.0027968700000000, 0.0027968700000000, -0.0012716500000000 ] - [ -0.0019677500000000, 0.0022023500000000, 0.0002294300000000 ] - [ 0.0018617300000000, 0.0020450700000000, -0.0003914000000000 ] - [ 0.0029326100000000, 0.0022553100000000, -0.0014287100000000 ] - [ 0.0020393700000000, 0.0022301100000000, 0.0002448800000000 ] - [ 0.0022716500000000, 0.0022701400000000, 0.0003401800000000 ] - [ 0.0000021000000000, 0.0000012800000000, -0.0007131700000000 ] - [ -0.0000023500000000, 0.0000009000000000, -0.0002755200000000 ] - [ 0.0000002200000000, -0.0000008600000000, -0.0004017500000000 ] - [ -0.0000002100000000, -0.0000006900000000, -0.0000704800000000 ] - [ 0.0000006900000000, 0.0000002100000000, -0.0000704800000000 ] - [ -0.0000009000000000, 0.0000023500000000, -0.0002755200000000 ] - [ 0.0000008600000000, -0.0000002200000000, -0.0004017500000000 ] - [ -0.0000012800000000, -0.0000021000000000, -0.0007131700000000 ] - [ -0.0000002700000000, 0.0000264500000000, -0.0000591100000000 ] - [ 0.0000441700000000, -0.0000441700000000, 0.0000149000000000 ] - [ -0.0012311300000000, 0.0012311300000000, 0.0052836100000000 ] - [ -0.0000264500000000, 0.0000002700000000, -0.0000591100000000 ] - [ -0.0002001200000000, -0.0002842600000000, -0.0000056700000000 ] - [ 0.0024387300000000, -0.0024387300000000, 0.0033538000000000 ] - [ -0.0000790100000000, 0.0000790100000000, 0.0000438700000000 ] - [ 0.0002842600000000, 0.0002001200000000, -0.0000056700000000 ] - [ 0.0002010500000000, 0.0002843200000000, -0.0000024500000000 ] - [ -0.0024221900000000, 0.0024221900000000, 0.0033463800000000 ] - [ 0.0000795700000000, -0.0000795700000000, 0.0000452500000000 ] - [ -0.0002843200000000, -0.0002010500000000, -0.0000024500000000 ] - [ -0.0000005500000000, -0.0000281000000000, -0.0000584600000000 ] - [ -0.0000434900000000, 0.0000434900000000, 0.0000168200000000 ] - [ 0.0012032300000000, -0.0012032300000000, 0.0052528600000000 ] - [ 0.0000281000000000, 0.0000005500000000, -0.0000584600000000 ] - [ -0.0022260500000000, -0.0037289200000000, 0.0029852900000000 ] - [ 0.0004187700000000, 0.0000842300000000, 0.0000845000000000 ] - [ -0.0005774700000000, 0.0014751400000000, 0.0007483000000000 ] - [ -0.0000160900000000, -0.0000127500000000, -0.0000145500000000 ] - [ 0.0000127500000000, 0.0000160900000000, -0.0000145500000000 ] - [ -0.0000842300000000, -0.0004187700000000, 0.0000845000000000 ] - [ -0.0014751400000000, 0.0005774700000000, 0.0007483000000000 ] - [ 0.0037289200000000, 0.0022260500000000, 0.0029852900000000 ] - [ -0.0000128800000000, -0.0000155200000000, -0.0000124200000000 ] - [ 0.0000849200000000, 0.0004159100000000, 0.0000872700000000 ] - [ 0.0014785000000000, -0.0005812800000000, 0.0007501800000000 ] - [ -0.0036915400000000, -0.0021970900000000, 0.0029576200000000 ] - [ 0.0021970900000000, 0.0036915400000000, 0.0029576200000000 ] - [ -0.0004159100000000, -0.0000849200000000, 0.0000872700000000 ] - [ 0.0005812800000000, -0.0014785000000000, 0.0007501800000000 ] - [ 0.0000155200000000, 0.0000128800000000, -0.0000124200000000 ] - [ -0.0002807800000000, 0.0002807800000000, -0.0642614800000000 ] - [ -0.0000787600000000, 0.0000789400000000, -0.0002638800000000 ] - [ -0.0000789400000000, 0.0000787600000000, -0.0002638800000000 ] - [ -0.0000797300000000, 0.0000797300000000, -0.0002015100000000 ] - [ -0.0000586500000000, -0.0000788800000000, -0.0067627900000000 ] - [ -0.0000701500000000, -0.0000656300000000, -0.0067631000000000 ] - [ -0.0000808200000000, -0.0000792000000000, -0.0002522100000000 ] - [ -0.0000797000000000, -0.0000819200000000, -0.0002519000000000 ] - [ 0.0000656300000000, 0.0000701500000000, -0.0067631000000000 ] - [ 0.0000819200000000, 0.0000797000000000, -0.0002519000000000 ] - [ 0.0000788800000000, 0.0000586500000000, -0.0067627900000000 ] - [ 0.0000792000000000, 0.0000808200000000, -0.0002522100000000 ] - [ 0.0000828200000000, -0.0000719900000000, 0.0005370800000000 ] - [ 0.0000804300000000, -0.0000804300000000, -0.0016272200000000 ] - [ 0.0001363200000000, -0.0001363200000000, -0.0086644900000000 ] - [ 0.0000719900000000, -0.0000828200000000, 0.0005370800000000 ] - [ -0.0000810700000000, 0.0000798300000000, 0.0003484800000000 ] - [ -0.0000768200000000, 0.0000768200000000, 0.0011494200000000 ] - [ -0.0000820900000000, 0.0000820900000000, 0.0011495100000000 ] - [ -0.0000798300000000, 0.0000810700000000, 0.0003484800000000 ] - [ -0.0000825200000000, -0.0000837900000000, 0.0009822800000000 ] - [ -0.0000788200000000, -0.0000800600000000, 0.0001609400000000 ] - [ -0.0000774600000000, -0.0000744900000000, 0.0018890800000000 ] - [ -0.0000791800000000, -0.0000793600000000, 0.0002301100000000 ] - [ 0.0000744900000000, 0.0000774600000000, 0.0018890800000000 ] - [ 0.0000837900000000, 0.0000825200000000, 0.0009822800000000 ] - [ 0.0000793600000000, 0.0000791800000000, 0.0002301100000000 ] - [ 0.0000800600000000, 0.0000788200000000, 0.0001609400000000 ] - [ 0.0000809600000000, -0.0000809600000000, 0.0026039800000000 ] - [ 0.0000806000000000, -0.0000793000000000, 0.0003586900000000 ] - [ 0.0000793000000000, -0.0000806000000000, 0.0003586900000000 ] - [ 0.0000797300000000, -0.0000797300000000, 0.0001695900000000 ]