# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2de1f9d7-82eb-4a2c-a1f7-6991a160250c/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 La3NbO7 / Cmcm (63) / materials id 12287](https://mdr.nims.go.jp/datasets/d65c609b-94a6-44dd-8c73-59c2043ab8e3) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.554684125000000, -3.749915405000000, 0.000000000000000 ] # a - [ 5.554684125000000, 3.749915405000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.765168650000000 ] # c points: - symbol: O # 1 coordinates: [ 0.568371680000000, 0.431628320000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.431628320000000, 0.568371680000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.104303410000000, 0.154968770000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.895696590000000, 0.845031230000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.845031230000000, 0.895696590000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.154968770000000, 0.104303410000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.185571880000000, 0.562679420000000, 0.034777750000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.814428120000000, 0.437320580000000, 0.534777750000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.437320580000000, 0.814428120000000, 0.034777750000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.562679420000000, 0.185571880000000, 0.534777750000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.185571880000000, 0.562679420000000, 0.465222250000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.814428120000000, 0.437320580000000, 0.965222250000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.562679420000000, 0.185571880000000, 0.965222250000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.437320580000000, 0.814428120000000, 0.465222250000000 ] mass: 15.999400 - symbol: Nb # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 92.906380 - symbol: Nb # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 92.906380 - symbol: La # 17 coordinates: [ 0.474340270000000, 0.074197730000000, 0.250000000000000 ] mass: 138.905470 - symbol: La # 18 coordinates: [ 0.525659730000000, 0.925802270000000, 0.750000000000000 ] mass: 138.905470 - symbol: La # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 - symbol: La # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 138.905470 - symbol: La # 21 coordinates: [ 0.074197730000000, 0.474340270000000, 0.750000000000000 ] mass: 138.905470 - symbol: La # 22 coordinates: [ 0.925802270000000, 0.525659730000000, 0.250000000000000 ] mass: 138.905470 reciprocal_lattice: # without 2pi - [ 0.090014119389732, -0.133336341223410, 0.000000000000000 ] # a* - [ 0.090014119389732, 0.133336341223410, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.128780203634083 ] # c*unit_cell: lattice: - [ 11.109368249999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.499830810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.765168650000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.431628320000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.568371680000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.629636090000000, 0.525332680000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.370363910000000, 0.474667320000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.370363910000000, 0.525332680000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.629636090000000, 0.474667320000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.874125650000000, 0.688553770000000, 0.034777750000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.125874350000000, 0.311446230000000, 0.534777750000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.125874350000000, 0.688553770000000, 0.034777750000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.874125650000000, 0.311446230000000, 0.534777750000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.874125650000000, 0.688553770000000, 0.465222250000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.125874350000000, 0.311446230000000, 0.965222250000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.874125650000000, 0.311446230000000, 0.965222250000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.125874350000000, 0.688553770000000, 0.465222250000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.500000000000000, 0.931628320000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.068371680000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 17 coordinates: [ 0.129636090000000, 0.025332680000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 18 coordinates: [ 0.870363910000000, 0.974667320000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 19 coordinates: [ 0.870363910000000, 0.025332680000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 20 coordinates: [ 0.129636090000000, 0.974667320000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 21 coordinates: [ 0.374125650000000, 0.188553770000000, 0.034777750000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 22 coordinates: [ 0.625874350000000, 0.811446230000000, 0.534777750000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 23 coordinates: [ 0.625874350000000, 0.188553770000000, 0.034777750000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 24 coordinates: [ 0.374125650000000, 0.811446230000000, 0.534777750000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 25 coordinates: [ 0.374125650000000, 0.188553770000000, 0.465222250000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 26 coordinates: [ 0.625874350000000, 0.811446230000000, 0.965222250000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 27 coordinates: [ 0.374125650000000, 0.811446230000000, 0.965222250000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 28 coordinates: [ 0.625874350000000, 0.188553770000000, 0.465222250000000 ] mass: 15.999400 reduced_to: 14 - symbol: Nb # 29 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 29 - symbol: Nb # 30 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 30 - symbol: Nb # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 29 - symbol: Nb # 32 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 30 - symbol: La # 33 coordinates: [ 0.774269000000000, 0.299928730000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 33 - symbol: La # 34 coordinates: [ 0.225731000000000, 0.700071270000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 34 - symbol: La # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 35 - symbol: La # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 36 - symbol: La # 37 coordinates: [ 0.774269000000000, 0.700071270000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 38 coordinates: [ 0.225731000000000, 0.299928730000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 38 - symbol: La # 39 coordinates: [ 0.274269000000000, 0.799928730000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 33 - symbol: La # 40 coordinates: [ 0.725731000000000, 0.200071270000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 34 - symbol: La # 41 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 35 - symbol: La # 42 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 36 - symbol: La # 43 coordinates: [ 0.274269000000000, 0.200071270000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 44 coordinates: [ 0.725731000000000, 0.799928730000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 38supercell: lattice: - [ 11.109368249999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.999661619999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.765168650000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.215814160000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.715814160000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.284185840000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.784185840000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.629636090000000, 0.262666340000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.629636090000000, 0.762666340000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.370363910000000, 0.237333660000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.370363910000000, 0.737333660000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.370363910000000, 0.262666340000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.370363910000000, 0.762666340000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.629636090000000, 0.237333660000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.629636090000000, 0.737333660000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.874125650000000, 0.344276885000000, 0.034777750000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.874125650000000, 0.844276885000000, 0.034777750000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.125874350000000, 0.155723115000000, 0.534777750000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.125874350000000, 0.655723115000000, 0.534777750000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.125874350000000, 0.344276885000000, 0.034777750000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.125874350000000, 0.844276885000000, 0.034777750000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.874125650000000, 0.155723115000000, 0.534777750000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.874125650000000, 0.655723115000000, 0.534777750000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.874125650000000, 0.344276885000000, 0.465222250000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.874125650000000, 0.844276885000000, 0.465222250000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.125874350000000, 0.155723115000000, 0.965222250000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.125874350000000, 0.655723115000000, 0.965222250000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.874125650000000, 0.155723115000000, 0.965222250000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.874125650000000, 0.655723115000000, 0.965222250000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.125874350000000, 0.344276885000000, 0.465222250000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.125874350000000, 0.844276885000000, 0.465222250000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.500000000000000, 0.465814160000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 30 coordinates: [ 0.500000000000000, 0.965814160000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 31 coordinates: [ 0.500000000000000, 0.034185840000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 32 coordinates: [ 0.500000000000000, 0.534185840000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 33 coordinates: [ 0.129636090000000, 0.012666340000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 34 coordinates: [ 0.129636090000000, 0.512666340000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 35 coordinates: [ 0.870363910000000, 0.487333660000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 36 coordinates: [ 0.870363910000000, 0.987333660000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 37 coordinates: [ 0.870363910000000, 0.012666340000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 38 coordinates: [ 0.870363910000000, 0.512666340000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 39 coordinates: [ 0.129636090000000, 0.487333660000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 40 coordinates: [ 0.129636090000000, 0.987333660000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 41 coordinates: [ 0.374125650000000, 0.094276885000000, 0.034777750000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 42 coordinates: [ 0.374125650000000, 0.594276885000000, 0.034777750000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 43 coordinates: [ 0.625874350000000, 0.405723115000000, 0.534777750000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 44 coordinates: [ 0.625874350000000, 0.905723115000000, 0.534777750000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 45 coordinates: [ 0.625874350000000, 0.094276885000000, 0.034777750000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 46 coordinates: [ 0.625874350000000, 0.594276885000000, 0.034777750000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 47 coordinates: [ 0.374125650000000, 0.405723115000000, 0.534777750000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 48 coordinates: [ 0.374125650000000, 0.905723115000000, 0.534777750000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 49 coordinates: [ 0.374125650000000, 0.094276885000000, 0.465222250000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 50 coordinates: [ 0.374125650000000, 0.594276885000000, 0.465222250000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 51 coordinates: [ 0.625874350000000, 0.405723115000000, 0.965222250000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 52 coordinates: [ 0.625874350000000, 0.905723115000000, 0.965222250000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 53 coordinates: [ 0.374125650000000, 0.405723115000000, 0.965222250000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 54 coordinates: [ 0.374125650000000, 0.905723115000000, 0.965222250000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 55 coordinates: [ 0.625874350000000, 0.094276885000000, 0.465222250000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 56 coordinates: [ 0.625874350000000, 0.594276885000000, 0.465222250000000 ] mass: 15.999400 reduced_to: 27 - symbol: Nb # 57 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 57 - symbol: Nb # 58 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 57 - symbol: Nb # 59 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 59 - symbol: Nb # 60 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 59 - symbol: Nb # 61 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 57 - symbol: Nb # 62 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 57 - symbol: Nb # 63 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 59 - symbol: Nb # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 59 - symbol: La # 65 coordinates: [ 0.774269000000000, 0.149964365000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 65 - symbol: La # 66 coordinates: [ 0.774269000000000, 0.649964365000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 65 - symbol: La # 67 coordinates: [ 0.225731000000000, 0.350035635000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 67 - symbol: La # 68 coordinates: [ 0.225731000000000, 0.850035635000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 67 - symbol: La # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 69 - symbol: La # 70 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 69 - symbol: La # 71 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 71 - symbol: La # 72 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 71 - symbol: La # 73 coordinates: [ 0.774269000000000, 0.350035635000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 74 coordinates: [ 0.774269000000000, 0.850035635000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 75 coordinates: [ 0.225731000000000, 0.149964365000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 75 - symbol: La # 76 coordinates: [ 0.225731000000000, 0.649964365000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 75 - symbol: La # 77 coordinates: [ 0.274269000000000, 0.399964365000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 65 - symbol: La # 78 coordinates: [ 0.274269000000000, 0.899964365000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 65 - symbol: La # 79 coordinates: [ 0.725731000000000, 0.100035635000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 67 - symbol: La # 80 coordinates: [ 0.725731000000000, 0.600035635000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 67 - symbol: La # 81 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 69 - symbol: La # 82 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 69 - symbol: La # 83 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 71 - symbol: La # 84 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 71 - symbol: La # 85 coordinates: [ 0.274269000000000, 0.100035635000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 86 coordinates: [ 0.274269000000000, 0.600035635000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 87 coordinates: [ 0.725731000000000, 0.399964365000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 75 - symbol: La # 88 coordinates: [ 0.725731000000000, 0.899964365000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 75displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0510868400000000, -0.0000573300000000, 0.0000000000000000 ] - [ -0.0001656000000000, -0.0003957900000000, 0.0000000000000000 ] - [ 0.0006887000000000, 0.0003604900000000, 0.0000000000000000 ] - [ -0.0001862200000000, 0.0003918900000000, 0.0000000000000000 ] - [ 0.0026576900000000, -0.0032715700000000, 0.0000000000000000 ] - [ -0.0013222700000000, -0.0003354600000000, 0.0000000000000000 ] - [ 0.0032828400000000, 0.0008831600000000, 0.0000000000000000 ] - [ 0.0017909200000000, 0.0006144400000000, 0.0000000000000000 ] - [ 0.0058988800000000, 0.0020888800000000, 0.0000000000000000 ] - [ 0.0018870100000000, -0.0009162600000000, 0.0000000000000000 ] - [ 0.0000901800000000, 0.0003719500000000, 0.0000000000000000 ] - [ -0.0014162800000000, 0.0006182300000000, 0.0000000000000000 ] - [ -0.0037743300000000, -0.0070024600000000, 0.0081517300000000 ] - [ -0.0039043700000000, -0.0004363200000000, 0.0021882200000000 ] - [ 0.0034952900000000, -0.0013913000000000, 0.0137119200000000 ] - [ 0.0033699700000000, 0.0008402800000000, 0.0019572200000000 ] - [ 0.0033145800000000, 0.0055188900000000, -0.0042357000000000 ] - [ 0.0032362100000000, -0.0010844500000000, 0.0017961600000000 ] - [ -0.0035461400000000, 0.0029315800000000, -0.0096410900000000 ] - [ -0.0037786300000000, 0.0006613000000000, 0.0020313400000000 ] - [ -0.0037743300000000, -0.0070024600000000, -0.0081517300000000 ] - [ -0.0039043700000000, -0.0004363200000000, -0.0021882200000000 ] - [ 0.0034952900000000, -0.0013913000000000, -0.0137119200000000 ] - [ 0.0033699700000000, 0.0008402800000000, -0.0019572200000000 ] - [ -0.0035461400000000, 0.0029315800000000, 0.0096410900000000 ] - [ -0.0037786300000000, 0.0006613000000000, -0.0020313400000000 ] - [ 0.0033145800000000, 0.0055188900000000, 0.0042357000000000 ] - [ 0.0032362100000000, -0.0010844500000000, -0.0017961600000000 ] - [ 0.0008537000000000, -0.0003938700000000, 0.0000000000000000 ] - [ 0.0008531900000000, -0.0003976100000000, 0.0000000000000000 ] - [ 0.0017959400000000, 0.0003915000000000, 0.0000000000000000 ] - [ 0.0003126900000000, 0.0003916000000000, 0.0000000000000000 ] - [ -0.0036713500000000, -0.0058120100000000, 0.0000000000000000 ] - [ -0.0022449800000000, 0.0003335400000000, 0.0000000000000000 ] - [ 0.0010438800000000, -0.0006915400000000, 0.0000000000000000 ] - [ 0.0007851100000000, 0.0018560700000000, 0.0000000000000000 ] - [ -0.0004302200000000, 0.0045184200000000, 0.0000000000000000 ] - [ 0.0009718700000000, -0.0015893100000000, 0.0000000000000000 ] - [ -0.0021726500000000, 0.0019160500000000, 0.0000000000000000 ] - [ -0.0024237500000000, -0.0006121200000000, 0.0000000000000000 ] - [ 0.0005258400000000, -0.0028417700000000, -0.0006841800000000 ] - [ -0.0032391900000000, -0.0008224900000000, 0.0019645100000000 ] - [ 0.0048870700000000, 0.0000283600000000, 0.0019834400000000 ] - [ 0.0043062000000000, 0.0006166900000000, 0.0019638400000000 ] - [ 0.0076491800000000, 0.0013165700000000, 0.0046218500000000 ] - [ 0.0039053900000000, -0.0006964200000000, 0.0020222800000000 ] - [ -0.0022720300000000, 0.0014822900000000, 0.0020093300000000 ] - [ -0.0028476700000000, 0.0008834500000000, 0.0020273000000000 ] - [ 0.0005258400000000, -0.0028417700000000, 0.0006841800000000 ] - [ -0.0032391900000000, -0.0008224900000000, -0.0019645100000000 ] - [ 0.0048870700000000, 0.0000283600000000, -0.0019834400000000 ] - [ 0.0043062000000000, 0.0006166900000000, -0.0019638400000000 ] - [ -0.0022720300000000, 0.0014822900000000, -0.0020093300000000 ] - [ -0.0028476700000000, 0.0008834500000000, -0.0020273000000000 ] - [ 0.0076491800000000, 0.0013165700000000, -0.0046218500000000 ] - [ 0.0039053900000000, -0.0006964200000000, -0.0020222800000000 ] - [ 0.0247617100000000, -0.0000729700000000, 0.0002080600000000 ] - [ 0.0007225400000000, 0.0000111500000000, 0.0000009500000000 ] - [ 0.0247617100000000, -0.0000729700000000, -0.0002080600000000 ] - [ 0.0007225400000000, 0.0000111500000000, -0.0000009500000000 ] - [ -0.0049899200000000, 0.0000182200000000, 0.0000050300000000 ] - [ -0.0018399300000000, 0.0000048700000000, -0.0000005300000000 ] - [ -0.0049899200000000, 0.0000182200000000, -0.0000050300000000 ] - [ -0.0018399300000000, 0.0000048700000000, 0.0000005300000000 ] - [ -0.0042028400000000, -0.0026855800000000, 0.0000000000000000 ] - [ -0.0001313900000000, 0.0002489700000000, 0.0000000000000000 ] - [ -0.0014460800000000, -0.0011667500000000, 0.0000000000000000 ] - [ -0.0002062800000000, 0.0005459300000000, 0.0000000000000000 ] - [ 0.0040239100000000, -0.0000099100000000, -0.0000064700000000 ] - [ 0.0024991600000000, 0.0000170200000000, -0.0000002700000000 ] - [ 0.0040239100000000, -0.0000099100000000, 0.0000064700000000 ] - [ 0.0024991600000000, 0.0000170200000000, 0.0000002700000000 ] - [ -0.0015532900000000, 0.0012628400000000, 0.0000000000000000 ] - [ -0.0002611000000000, -0.0004541700000000, 0.0000000000000000 ] - [ -0.0036335600000000, 0.0023909800000000, 0.0000000000000000 ] - [ -0.0000807600000000, -0.0003181200000000, 0.0000000000000000 ] - [ -0.0023691000000000, -0.0031033600000000, 0.0000000000000000 ] - [ -0.0010255500000000, 0.0016045800000000, 0.0000000000000000 ] - [ -0.0023568500000000, -0.0011918600000000, 0.0000000000000000 ] - [ -0.0002878700000000, 0.0005376100000000, 0.0000000000000000 ] - [ -0.0033378900000000, -0.0000117600000000, -0.0000159000000000 ] - [ -0.0002761400000000, 0.0000085900000000, -0.0000013200000000 ] - [ -0.0033378900000000, -0.0000117600000000, 0.0000159000000000 ] - [ -0.0002761400000000, 0.0000085900000000, 0.0000013200000000 ] - [ -0.0023737300000000, 0.0012505300000000, 0.0000000000000000 ] - [ -0.0003302500000000, -0.0004361100000000, 0.0000000000000000 ] - [ -0.0023389900000000, 0.0029804600000000, 0.0000000000000000 ] - [ -0.0009764300000000, -0.0016681500000000, 0.0000000000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0566638600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002814100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0059625100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0010112800000000, 0.0000000000000000 ] - [ -0.0009758500000000, -0.0039819500000000, 0.0000000000000000 ] - [ -0.0015537300000000, 0.0008391600000000, 0.0000000000000000 ] - [ 0.0021102100000000, -0.0016798700000000, 0.0000000000000000 ] - [ 0.0016254100000000, 0.0017382100000000, 0.0000000000000000 ] - [ 0.0009758500000000, -0.0039819500000000, 0.0000000000000000 ] - [ 0.0015537300000000, 0.0008391600000000, 0.0000000000000000 ] - [ -0.0021102100000000, -0.0016798700000000, 0.0000000000000000 ] - [ -0.0016254100000000, 0.0017382100000000, 0.0000000000000000 ] - [ -0.0095250300000000, 0.0034765200000000, -0.0037611700000000 ] - [ -0.0040970100000000, 0.0006787800000000, 0.0022864200000000 ] - [ 0.0018861300000000, -0.0045413700000000, -0.0067145700000000 ] - [ 0.0031065000000000, 0.0021939600000000, 0.0019020600000000 ] - [ 0.0095250300000000, 0.0034765200000000, -0.0037611700000000 ] - [ 0.0040970100000000, 0.0006787800000000, 0.0022864200000000 ] - [ -0.0018861300000000, -0.0045413700000000, -0.0067145700000000 ] - [ -0.0031065000000000, 0.0021939600000000, 0.0019020600000000 ] - [ -0.0095250300000000, 0.0034765200000000, 0.0037611700000000 ] - [ -0.0040970100000000, 0.0006787800000000, -0.0022864200000000 ] - [ 0.0018861300000000, -0.0045413700000000, 0.0067145700000000 ] - [ 0.0031065000000000, 0.0021939600000000, -0.0019020600000000 ] - [ -0.0018861300000000, -0.0045413700000000, 0.0067145700000000 ] - [ -0.0031065000000000, 0.0021939600000000, -0.0019020600000000 ] - [ 0.0095250300000000, 0.0034765200000000, 0.0037611700000000 ] - [ 0.0040970100000000, 0.0006787800000000, -0.0022864200000000 ] - [ 0.0000000000000000, -0.0001246200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001224800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005743800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0007437400000000, 0.0000000000000000 ] - [ -0.0042402600000000, 0.0040057800000000, 0.0000000000000000 ] - [ -0.0008816600000000, 0.0008923400000000, 0.0000000000000000 ] - [ 0.0009377300000000, 0.0021923100000000, 0.0000000000000000 ] - [ 0.0022149800000000, 0.0012596600000000, 0.0000000000000000 ] - [ 0.0042402600000000, 0.0040057800000000, 0.0000000000000000 ] - [ 0.0008816600000000, 0.0008923400000000, 0.0000000000000000 ] - [ -0.0009377300000000, 0.0021923100000000, 0.0000000000000000 ] - [ -0.0022149800000000, 0.0012596600000000, 0.0000000000000000 ] - [ -0.0046049800000000, -0.0005933200000000, 0.0030350800000000 ] - [ -0.0038064700000000, 0.0000665500000000, 0.0020447900000000 ] - [ 0.0023962900000000, 0.0009770500000000, 0.0018230900000000 ] - [ 0.0034141100000000, 0.0014515400000000, 0.0017770500000000 ] - [ 0.0046049800000000, -0.0005933200000000, 0.0030350800000000 ] - [ 0.0038064700000000, 0.0000665500000000, 0.0020447900000000 ] - [ -0.0023962900000000, 0.0009770500000000, 0.0018230900000000 ] - [ -0.0034141100000000, 0.0014515400000000, 0.0017770500000000 ] - [ -0.0046049800000000, -0.0005933200000000, -0.0030350800000000 ] - [ -0.0038064700000000, 0.0000665500000000, -0.0020447900000000 ] - [ 0.0023962900000000, 0.0009770500000000, -0.0018230900000000 ] - [ 0.0034141100000000, 0.0014515400000000, -0.0017770500000000 ] - [ -0.0023962900000000, 0.0009770500000000, -0.0018230900000000 ] - [ -0.0034141100000000, 0.0014515400000000, -0.0017770500000000 ] - [ 0.0046049800000000, -0.0005933200000000, -0.0030350800000000 ] - [ 0.0038064700000000, 0.0000665500000000, -0.0020447900000000 ] - [ 0.0000000000000000, 0.0242481800000000, -0.0243035300000000 ] - [ 0.0000000000000000, -0.0033378400000000, -0.0001346800000000 ] - [ 0.0000000000000000, 0.0242481800000000, 0.0243035300000000 ] - [ 0.0000000000000000, -0.0033378400000000, 0.0001346800000000 ] - [ 0.0000000000000000, -0.0013710000000000, -0.0001902600000000 ] - [ 0.0000000000000000, -0.0016464600000000, -0.0000116100000000 ] - [ 0.0000000000000000, -0.0013710000000000, 0.0001902600000000 ] - [ 0.0000000000000000, -0.0016464600000000, 0.0000116100000000 ] - [ -0.0063289400000000, 0.0051653000000000, 0.0000000000000000 ] - [ 0.0003820800000000, -0.0018713600000000, 0.0000000000000000 ] - [ -0.0035218000000000, 0.0015054500000000, 0.0000000000000000 ] - [ 0.0001957600000000, -0.0013637500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0040847300000000, 0.0044824400000000 ] - [ 0.0000000000000000, -0.0035810800000000, 0.0000428300000000 ] - [ 0.0000000000000000, -0.0040847300000000, -0.0044824400000000 ] - [ 0.0000000000000000, -0.0035810800000000, -0.0000428300000000 ] - [ 0.0035218000000000, 0.0015054500000000, 0.0000000000000000 ] - [ -0.0001957600000000, -0.0013637500000000, 0.0000000000000000 ] - [ 0.0063289400000000, 0.0051653000000000, 0.0000000000000000 ] - [ -0.0003820800000000, -0.0018713600000000, 0.0000000000000000 ] - [ -0.0037574500000000, 0.0002219200000000, 0.0000000000000000 ] - [ 0.0010117800000000, -0.0023807600000000, 0.0000000000000000 ] - [ -0.0009695100000000, 0.0010635800000000, 0.0000000000000000 ] - [ 0.0005299300000000, -0.0016580000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0019342500000000, 0.0005671400000000 ] - [ 0.0000000000000000, -0.0013599500000000, 0.0001763400000000 ] - [ 0.0000000000000000, 0.0019342500000000, -0.0005671400000000 ] - [ 0.0000000000000000, -0.0013599500000000, -0.0001763400000000 ] - [ 0.0009695100000000, 0.0010635800000000, 0.0000000000000000 ] - [ -0.0005299300000000, -0.0016580000000000, 0.0000000000000000 ] - [ 0.0037574500000000, 0.0002219200000000, 0.0000000000000000 ] - [ -0.0010117800000000, -0.0023807600000000, 0.0000000000000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0561871400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0010717000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0051738500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002225300000000, 0.0000000000000000 ] - [ -0.0022343300000000, 0.0027602700000000, 0.0000000000000000 ] - [ -0.0016541600000000, -0.0020861700000000, 0.0000000000000000 ] - [ 0.0010891900000000, 0.0029181400000000, 0.0000000000000000 ] - [ 0.0015781200000000, -0.0005022500000000, 0.0000000000000000 ] - [ 0.0022343300000000, 0.0027602700000000, 0.0000000000000000 ] - [ 0.0016541600000000, -0.0020861700000000, 0.0000000000000000 ] - [ -0.0010891900000000, 0.0029181400000000, 0.0000000000000000 ] - [ -0.0015781200000000, -0.0005022500000000, 0.0000000000000000 ] - [ 0.0023211400000000, -0.0049582100000000, 0.0076649300000000 ] - [ -0.0030419200000000, -0.0022029800000000, 0.0016885900000000 ] - [ 0.0052368400000000, 0.0061200600000000, 0.0106915100000000 ] - [ 0.0040353800000000, -0.0006824400000000, 0.0020787900000000 ] - [ -0.0023211400000000, -0.0049582100000000, 0.0076649300000000 ] - [ 0.0030419200000000, -0.0022029800000000, 0.0016885900000000 ] - [ -0.0052368400000000, 0.0061200600000000, 0.0106915100000000 ] - [ -0.0040353800000000, -0.0006824400000000, 0.0020787900000000 ] - [ 0.0023211400000000, -0.0049582100000000, -0.0076649300000000 ] - [ -0.0030419200000000, -0.0022029800000000, -0.0016885900000000 ] - [ 0.0052368400000000, 0.0061200600000000, -0.0106915100000000 ] - [ 0.0040353800000000, -0.0006824400000000, -0.0020787900000000 ] - [ -0.0052368400000000, 0.0061200600000000, -0.0106915100000000 ] - [ -0.0040353800000000, -0.0006824400000000, -0.0020787900000000 ] - [ -0.0023211400000000, -0.0049582100000000, -0.0076649300000000 ] - [ 0.0030419200000000, -0.0022029800000000, -0.0016885900000000 ] - [ 0.0000000000000000, -0.0006654100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0006629700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002183500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000361300000000, 0.0000000000000000 ] - [ 0.0010888800000000, -0.0053160900000000, 0.0000000000000000 ] - [ -0.0023256900000000, -0.0021384000000000, 0.0000000000000000 ] - [ 0.0022717400000000, -0.0009628400000000, 0.0000000000000000 ] - [ 0.0009813300000000, -0.0000137500000000, 0.0000000000000000 ] - [ -0.0010888800000000, -0.0053160900000000, 0.0000000000000000 ] - [ 0.0023256900000000, -0.0021384000000000, 0.0000000000000000 ] - [ -0.0022717400000000, -0.0009628400000000, 0.0000000000000000 ] - [ -0.0009813300000000, -0.0000137500000000, 0.0000000000000000 ] - [ -0.0025370700000000, -0.0009242500000000, 0.0009357600000000 ] - [ -0.0033337800000000, -0.0015877000000000, 0.0019347800000000 ] - [ 0.0047462100000000, 0.0005394400000000, 0.0021579200000000 ] - [ 0.0037254400000000, 0.0000668000000000, 0.0022052700000000 ] - [ 0.0025370700000000, -0.0009242500000000, 0.0009357600000000 ] - [ 0.0033337800000000, -0.0015877000000000, 0.0019347800000000 ] - [ -0.0047462100000000, 0.0005394400000000, 0.0021579200000000 ] - [ -0.0037254400000000, 0.0000668000000000, 0.0022052700000000 ] - [ -0.0025370700000000, -0.0009242500000000, -0.0009357600000000 ] - [ -0.0033337800000000, -0.0015877000000000, -0.0019347800000000 ] - [ 0.0047462100000000, 0.0005394400000000, -0.0021579200000000 ] - [ 0.0037254400000000, 0.0000668000000000, -0.0022052700000000 ] - [ -0.0047462100000000, 0.0005394400000000, -0.0021579200000000 ] - [ -0.0037254400000000, 0.0000668000000000, -0.0022052700000000 ] - [ 0.0025370700000000, -0.0009242500000000, -0.0009357600000000 ] - [ 0.0033337800000000, -0.0015877000000000, -0.0019347800000000 ] - [ 0.0000000000000000, -0.0244942200000000, 0.0242761500000000 ] - [ 0.0000000000000000, 0.0033483000000000, 0.0001376100000000 ] - [ 0.0000000000000000, -0.0244942200000000, -0.0242761500000000 ] - [ 0.0000000000000000, 0.0033483000000000, -0.0001376100000000 ] - [ 0.0000000000000000, 0.0013694200000000, 0.0001944600000000 ] - [ 0.0000000000000000, 0.0016472800000000, 0.0000097600000000 ] - [ 0.0000000000000000, 0.0013694200000000, -0.0001944600000000 ] - [ 0.0000000000000000, 0.0016472800000000, -0.0000097600000000 ] - [ 0.0062380700000000, -0.0053173600000000, 0.0000000000000000 ] - [ -0.0004310300000000, 0.0017916300000000, 0.0000000000000000 ] - [ 0.0035891800000000, -0.0014117300000000, 0.0000000000000000 ] - [ -0.0001488100000000, 0.0014500100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0041162700000000, -0.0045610800000000 ] - [ 0.0000000000000000, 0.0035951700000000, -0.0000455400000000 ] - [ 0.0000000000000000, 0.0041162700000000, 0.0045610800000000 ] - [ 0.0000000000000000, 0.0035951700000000, 0.0000455400000000 ] - [ -0.0035891800000000, -0.0014117300000000, 0.0000000000000000 ] - [ 0.0001488100000000, 0.0014500100000000, 0.0000000000000000 ] - [ -0.0062380700000000, -0.0053173600000000, 0.0000000000000000 ] - [ 0.0004310300000000, 0.0017916300000000, 0.0000000000000000 ] - [ 0.0037106000000000, -0.0003126600000000, 0.0000000000000000 ] - [ -0.0010720600000000, 0.0023111500000000, 0.0000000000000000 ] - [ 0.0009955300000000, -0.0009945300000000, 0.0000000000000000 ] - [ -0.0004833000000000, 0.0017502900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0019380500000000, -0.0005749300000000 ] - [ 0.0000000000000000, 0.0013660900000000, -0.0001817500000000 ] - [ 0.0000000000000000, -0.0019380500000000, 0.0005749300000000 ] - [ 0.0000000000000000, 0.0013660900000000, 0.0001817500000000 ] - [ -0.0009955300000000, -0.0009945300000000, 0.0000000000000000 ] - [ 0.0004833000000000, 0.0017502900000000, 0.0000000000000000 ] - [ -0.0037106000000000, -0.0003126600000000, 0.0000000000000000 ] - [ 0.0010720600000000, 0.0023111500000000, 0.0000000000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0019229200000000, -0.2496730800000000 ] - [ 0.0000000000000000, -0.0003918900000000, -0.0002796400000000 ] - [ 0.0000000000000000, 0.0004387300000000, 0.0877876900000000 ] - [ 0.0000000000000000, 0.0003969800000000, 0.0002775700000000 ] - [ -0.0015798100000000, -0.0006554800000000, -0.0009165200000000 ] - [ -0.0016008300000000, -0.0006089300000000, -0.0000764900000000 ] - [ 0.0016173200000000, 0.0006172600000000, 0.0010120900000000 ] - [ 0.0016026500000000, 0.0006252300000000, 0.0000801600000000 ] - [ 0.0015798100000000, -0.0006554800000000, -0.0009165200000000 ] - [ 0.0016008300000000, -0.0006089300000000, -0.0000764900000000 ] - [ -0.0016173200000000, 0.0006172600000000, 0.0010120900000000 ] - [ -0.0016026500000000, 0.0006252300000000, 0.0000801600000000 ] - [ 0.0084709700000000, -0.0164740600000000, 0.0091217200000000 ] - [ -0.0033965500000000, -0.0004462200000000, 0.0019549400000000 ] - [ 0.0244338400000000, -0.0122875000000000, 0.0207744900000000 ] - [ 0.0037535800000000, 0.0010406600000000, 0.0020267700000000 ] - [ -0.0084709700000000, -0.0164740600000000, 0.0091217200000000 ] - [ 0.0033965500000000, -0.0004462200000000, 0.0019549400000000 ] - [ -0.0244338400000000, -0.0122875000000000, 0.0207744900000000 ] - [ -0.0037535800000000, 0.0010406600000000, 0.0020267700000000 ] - [ -0.0157966400000000, 0.0151194900000000, 0.0050192500000000 ] - [ -0.0037626000000000, -0.0010476700000000, -0.0020354700000000 ] - [ -0.0168921500000000, 0.0134699200000000, 0.0166834000000000 ] - [ 0.0033931100000000, 0.0004828400000000, -0.0019531500000000 ] - [ 0.0168921500000000, 0.0134699200000000, 0.0166834000000000 ] - [ -0.0033931100000000, 0.0004828400000000, -0.0019531500000000 ] - [ 0.0157966400000000, 0.0151194900000000, 0.0050192500000000 ] - [ 0.0037626000000000, -0.0010476700000000, -0.0020354700000000 ] - [ 0.0000000000000000, -0.0003979500000000, -0.0002807600000000 ] - [ 0.0000000000000000, -0.0003919100000000, -0.0002810600000000 ] - [ 0.0000000000000000, 0.0003934200000000, 0.0008078500000000 ] - [ 0.0000000000000000, 0.0003953500000000, 0.0001983600000000 ] - [ -0.0016174400000000, -0.0005555600000000, -0.0027908900000000 ] - [ -0.0015990100000000, -0.0006142300000000, -0.0019964700000000 ] - [ 0.0016007800000000, 0.0006293800000000, 0.0024856600000000 ] - [ 0.0016074400000000, 0.0006061100000000, 0.0022752600000000 ] - [ 0.0016174400000000, -0.0005555600000000, -0.0027908900000000 ] - [ 0.0015990100000000, -0.0006142300000000, -0.0019964700000000 ] - [ -0.0016007800000000, 0.0006293800000000, 0.0024856600000000 ] - [ -0.0016074400000000, 0.0006061100000000, 0.0022752600000000 ] - [ -0.0044150500000000, -0.0002526300000000, 0.0021937600000000 ] - [ -0.0035183000000000, -0.0008709200000000, 0.0019872800000000 ] - [ 0.0031079000000000, 0.0009432700000000, 0.0022279900000000 ] - [ 0.0036723200000000, 0.0005862000000000, 0.0020260400000000 ] - [ 0.0044150500000000, -0.0002526300000000, 0.0021937600000000 ] - [ 0.0035183000000000, -0.0008709200000000, 0.0019872800000000 ] - [ -0.0031079000000000, 0.0009432700000000, 0.0022279900000000 ] - [ -0.0036723200000000, 0.0005862000000000, 0.0020260400000000 ] - [ -0.0027606600000000, -0.0012407400000000, -0.0018623700000000 ] - [ -0.0036378600000000, -0.0006281200000000, -0.0019953200000000 ] - [ 0.0040297000000000, 0.0005651500000000, -0.0017475900000000 ] - [ 0.0034755800000000, 0.0009303500000000, -0.0019445400000000 ] - [ -0.0040297000000000, 0.0005651500000000, -0.0017475900000000 ] - [ -0.0034755800000000, 0.0009303500000000, -0.0019445400000000 ] - [ 0.0027606600000000, -0.0012407400000000, -0.0018623700000000 ] - [ 0.0036378600000000, -0.0006281200000000, -0.0019953200000000 ] - [ 0.0000000000000000, 0.0022699000000000, 0.0184421600000000 ] - [ 0.0000000000000000, -0.0000332700000000, -0.0000042900000000 ] - [ 0.0000000000000000, -0.0004382800000000, 0.0243063900000000 ] - [ 0.0000000000000000, -0.0000016100000000, 0.0000010400000000 ] - [ 0.0000000000000000, -0.0009074600000000, -0.0002247900000000 ] - [ 0.0000000000000000, 0.0005608600000000, -0.0000131700000000 ] - [ 0.0000000000000000, 0.0008772600000000, -0.0002063100000000 ] - [ 0.0000000000000000, -0.0005877900000000, -0.0000085400000000 ] - [ -0.0002145900000000, -0.0000849800000000, 0.0175954200000000 ] - [ -0.0000223200000000, -0.0000540700000000, 0.0002895100000000 ] - [ 0.0000028700000000, 0.0000379400000000, -0.0087529400000000 ] - [ 0.0000199600000000, 0.0000449300000000, -0.0003018300000000 ] - [ 0.0000000000000000, 0.0069127700000000, 0.0000481200000000 ] - [ 0.0000000000000000, -0.0051428000000000, -0.0002648600000000 ] - [ 0.0000000000000000, -0.0069357500000000, -0.0001011200000000 ] - [ 0.0000000000000000, 0.0051175000000000, -0.0002789100000000 ] - [ -0.0000028700000000, 0.0000379400000000, -0.0087529400000000 ] - [ -0.0000199600000000, 0.0000449300000000, -0.0003018300000000 ] - [ 0.0002145900000000, -0.0000849800000000, 0.0175954200000000 ] - [ 0.0000223200000000, -0.0000540700000000, 0.0002895100000000 ] - [ -0.0000340000000000, -0.0000213900000000, 0.0070284600000000 ] - [ -0.0000128700000000, -0.0000679800000000, 0.0003592900000000 ] - [ 0.0000719200000000, 0.0000659900000000, -0.0085757500000000 ] - [ 0.0000286600000000, 0.0000357200000000, -0.0003220100000000 ] - [ 0.0000000000000000, -0.0000833300000000, 0.0000244000000000 ] - [ 0.0000000000000000, 0.0000043500000000, 0.0000016600000000 ] - [ 0.0000000000000000, 0.0001049500000000, -0.0000194500000000 ] - [ 0.0000000000000000, -0.0000170700000000, 0.0000004800000000 ] - [ -0.0000719200000000, 0.0000659900000000, -0.0085757500000000 ] - [ -0.0000286600000000, 0.0000357200000000, -0.0003220100000000 ] - [ 0.0000340000000000, -0.0000213900000000, 0.0070284600000000 ] - [ 0.0000128700000000, -0.0000679800000000, 0.0003592900000000 ]- atom: 5 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0042869500000000, 0.0002367200000000, 0.0000000000000000 ] - [ 0.0002809000000000, -0.0003460900000000, 0.0000000000000000 ] - [ 0.0016871200000000, 0.0009102000000000, 0.0000000000000000 ] - [ 0.0001866800000000, 0.0004190300000000, 0.0000000000000000 ] - [ -0.0874760700000000, 0.0015383700000000, 0.0000000000000000 ] - [ -0.0024949500000000, -0.0009365000000000, 0.0000000000000000 ] - [ 0.0134801100000000, 0.0022539100000000, 0.0000000000000000 ] - [ 0.0017298900000000, 0.0004883400000000, 0.0000000000000000 ] - [ 0.0249757700000000, -0.0015009100000000, 0.0000000000000000 ] - [ 0.0017163800000000, -0.0006166800000000, 0.0000000000000000 ] - [ -0.0108703500000000, 0.0015264900000000, 0.0000000000000000 ] - [ -0.0020085500000000, 0.0006001900000000, 0.0000000000000000 ] - [ 0.0020145800000000, -0.0002266100000000, -0.0028077100000000 ] - [ -0.0035122600000000, -0.0015069800000000, 0.0014825300000000 ] - [ 0.0075153300000000, -0.0006444000000000, 0.0021840900000000 ] - [ 0.0042057300000000, 0.0006192500000000, 0.0021066100000000 ] - [ 0.0078151700000000, 0.0007421700000000, 0.0023524700000000 ] - [ 0.0041740700000000, -0.0007788600000000, 0.0020505100000000 ] - [ -0.0005891400000000, 0.0013691200000000, 0.0069635600000000 ] - [ -0.0036616100000000, 0.0009758700000000, 0.0022756800000000 ] - [ 0.0020145800000000, -0.0002266100000000, 0.0028077100000000 ] - [ -0.0035122600000000, -0.0015069800000000, -0.0014825300000000 ] - [ 0.0075153300000000, -0.0006444000000000, -0.0021840900000000 ] - [ 0.0042057300000000, 0.0006192500000000, -0.0021066100000000 ] - [ -0.0005891400000000, 0.0013691200000000, -0.0069635600000000 ] - [ -0.0036616100000000, 0.0009758700000000, -0.0022756800000000 ] - [ 0.0078151700000000, 0.0007421700000000, -0.0023524700000000 ] - [ 0.0041740700000000, -0.0007788600000000, -0.0020505100000000 ] - [ -0.0020417500000000, -0.0030628200000000, 0.0000000000000000 ] - [ -0.0006347400000000, 0.0003271500000000, 0.0000000000000000 ] - [ -0.0008164400000000, 0.0010127000000000, 0.0000000000000000 ] - [ -0.0005593900000000, -0.0002749500000000, 0.0000000000000000 ] - [ 0.0010136100000000, 0.0008825000000000, 0.0000000000000000 ] - [ 0.0010066300000000, -0.0015658000000000, 0.0000000000000000 ] - [ 0.0009067300000000, 0.0009542000000000, 0.0000000000000000 ] - [ 0.0006538100000000, 0.0002761300000000, 0.0000000000000000 ] - [ 0.0076744800000000, -0.0141071000000000, 0.0000000000000000 ] - [ 0.0076267600000000, 0.0042444700000000, 0.0000000000000000 ] - [ 0.0001281100000000, -0.0003002900000000, 0.0000000000000000 ] - [ 0.0004636600000000, 0.0012005900000000, 0.0000000000000000 ] - [ -0.0036642200000000, 0.0038892700000000, 0.0024429400000000 ] - [ -0.0033435000000000, -0.0017003400000000, 0.0019480700000000 ] - [ -0.0015013300000000, -0.0011536000000000, 0.0041042800000000 ] - [ 0.0022993200000000, 0.0017866500000000, 0.0021674400000000 ] - [ -0.0034147500000000, 0.0007334700000000, -0.0007645700000000 ] - [ 0.0019258800000000, -0.0017057500000000, 0.0014229100000000 ] - [ -0.0035787400000000, -0.0036067000000000, 0.0014606100000000 ] - [ -0.0034618300000000, 0.0015611600000000, 0.0019644700000000 ] - [ -0.0036642200000000, 0.0038892700000000, -0.0024429400000000 ] - [ -0.0033435000000000, -0.0017003400000000, -0.0019480700000000 ] - [ -0.0015013300000000, -0.0011536000000000, -0.0041042800000000 ] - [ 0.0022993200000000, 0.0017866500000000, -0.0021674400000000 ] - [ -0.0035787400000000, -0.0036067000000000, -0.0014606100000000 ] - [ -0.0034618300000000, 0.0015611600000000, -0.0019644700000000 ] - [ -0.0034147500000000, 0.0007334700000000, 0.0007645700000000 ] - [ 0.0019258800000000, -0.0017057500000000, -0.0014229100000000 ] - [ -0.0099805400000000, 0.0004444400000000, 0.0022117600000000 ] - [ -0.0009209200000000, 0.0003480100000000, 0.0002101200000000 ] - [ -0.0099805400000000, 0.0004444400000000, -0.0022117600000000 ] - [ -0.0009209200000000, 0.0003480100000000, -0.0002101200000000 ] - [ 0.0036247100000000, -0.0032235900000000, -0.0000880400000000 ] - [ 0.0037581200000000, 0.0038670600000000, -0.0003971800000000 ] - [ 0.0036247100000000, -0.0032235900000000, 0.0000880400000000 ] - [ 0.0037581200000000, 0.0038670600000000, 0.0003971800000000 ] - [ 0.0252449400000000, -0.0143750000000000, 0.0000000000000000 ] - [ 0.0016198900000000, -0.0020545400000000, 0.0000000000000000 ] - [ -0.0060078900000000, 0.0031383700000000, 0.0000000000000000 ] - [ -0.0009539000000000, -0.0001230800000000, 0.0000000000000000 ] - [ -0.0026735100000000, 0.0010884900000000, -0.0021751900000000 ] - [ -0.0022201600000000, -0.0011406000000000, -0.0013621000000000 ] - [ -0.0026735100000000, 0.0010884900000000, 0.0021751900000000 ] - [ -0.0022201600000000, -0.0011406000000000, 0.0013621000000000 ] - [ 0.0053857900000000, 0.0010447900000000, 0.0000000000000000 ] - [ 0.0011622700000000, 0.0002620300000000, 0.0000000000000000 ] - [ -0.0084681400000000, -0.0051447300000000, 0.0000000000000000 ] - [ -0.0010358200000000, 0.0003120900000000, 0.0000000000000000 ] - [ -0.0070746500000000, 0.0064509100000000, 0.0000000000000000 ] - [ -0.0011271600000000, -0.0006734800000000, 0.0000000000000000 ] - [ 0.0050998800000000, -0.0017027200000000, 0.0000000000000000 ] - [ 0.0012287800000000, -0.0000439700000000, 0.0000000000000000 ] - [ 0.0117339500000000, -0.0006248300000000, 0.0031528200000000 ] - [ 0.0003552000000000, 0.0000111200000000, -0.0001390800000000 ] - [ 0.0117339500000000, -0.0006248300000000, -0.0031528200000000 ] - [ 0.0003552000000000, 0.0000111200000000, 0.0001390800000000 ] - [ -0.0050071800000000, -0.0039923300000000, 0.0000000000000000 ] - [ -0.0010692000000000, 0.0008060000000000, 0.0000000000000000 ] - [ 0.0128059800000000, 0.0172383300000000, 0.0000000000000000 ] - [ 0.0034819400000000, 0.0024498500000000, 0.0000000000000000 ]- atom: 5 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0042704400000000, -0.0010196900000000, 0.0000000000000000 ] - [ -0.0002833600000000, -0.0004436900000000, 0.0000000000000000 ] - [ -0.0016872100000000, -0.0001161500000000, 0.0000000000000000 ] - [ -0.0001873200000000, 0.0003684000000000, 0.0000000000000000 ] - [ 0.0843477100000000, -0.0021990700000000, 0.0000000000000000 ] - [ -0.0007134200000000, -0.0003112600000000, 0.0000000000000000 ] - [ -0.0102920600000000, -0.0010097200000000, 0.0000000000000000 ] - [ 0.0014803000000000, 0.0007507800000000, 0.0000000000000000 ] - [ -0.0221298500000000, 0.0002803900000000, 0.0000000000000000 ] - [ 0.0014946800000000, -0.0006248300000000, 0.0000000000000000 ] - [ 0.0076865000000000, -0.0002802700000000, 0.0000000000000000 ] - [ -0.0012001900000000, 0.0006366300000000, 0.0000000000000000 ] - [ -0.0091695500000000, -0.0012488900000000, 0.0067761000000000 ] - [ -0.0036357900000000, -0.0000110700000000, 0.0025010300000000 ] - [ -0.0003661200000000, 0.0021544700000000, 0.0018075600000000 ] - [ 0.0029442900000000, 0.0008889400000000, 0.0018807300000000 ] - [ -0.0006663500000000, -0.0022420900000000, 0.0016286900000000 ] - [ 0.0029747500000000, -0.0007361200000000, 0.0019350000000000 ] - [ -0.0065569500000000, 0.0001455100000000, -0.0029494400000000 ] - [ -0.0034920200000000, 0.0005297000000000, 0.0017100800000000 ] - [ -0.0091695500000000, -0.0012488900000000, -0.0067761000000000 ] - [ -0.0036357900000000, -0.0000110700000000, -0.0025010300000000 ] - [ -0.0003661200000000, 0.0021544700000000, -0.0018075600000000 ] - [ 0.0029442900000000, 0.0008889400000000, -0.0018807300000000 ] - [ -0.0065569500000000, 0.0001455100000000, 0.0029494400000000 ] - [ -0.0034920200000000, 0.0005297000000000, -0.0017100800000000 ] - [ -0.0006663500000000, -0.0022420900000000, -0.0016286900000000 ] - [ 0.0029747500000000, -0.0007361200000000, -0.0019350000000000 ] - [ 0.0020596500000000, 0.0022659100000000, 0.0000000000000000 ] - [ 0.0006376800000000, -0.0011125900000000, 0.0000000000000000 ] - [ 0.0008220300000000, -0.0002268100000000, 0.0000000000000000 ] - [ 0.0005690400000000, 0.0010548700000000, 0.0000000000000000 ] - [ -0.0042196800000000, -0.0021363500000000, 0.0000000000000000 ] - [ -0.0042262400000000, 0.0003339700000000, 0.0000000000000000 ] - [ 0.0022947300000000, 0.0002893100000000, 0.0000000000000000 ] - [ 0.0025450600000000, 0.0009612400000000, 0.0000000000000000 ] - [ -0.0044188600000000, 0.0127849300000000, 0.0000000000000000 ] - [ -0.0044667900000000, -0.0055379400000000, 0.0000000000000000 ] - [ -0.0033391100000000, 0.0015465400000000, 0.0000000000000000 ] - [ -0.0036657300000000, 0.0000344300000000, 0.0000000000000000 ] - [ -0.0034678200000000, -0.0054147800000000, 0.0015375700000000 ] - [ -0.0037919400000000, 0.0001788400000000, 0.0020374800000000 ] - [ 0.0086719000000000, 0.0026116400000000, -0.0001599400000000 ] - [ 0.0048480700000000, -0.0002704500000000, 0.0018195200000000 ] - [ 0.0105508100000000, -0.0021743100000000, 0.0047833100000000 ] - [ 0.0052224300000000, 0.0001881900000000, 0.0025611100000000 ] - [ -0.0035515200000000, 0.0051326100000000, 0.0025301800000000 ] - [ -0.0036820300000000, -0.0000480000000000, 0.0020204400000000 ] - [ -0.0034678200000000, -0.0054147800000000, -0.0015375700000000 ] - [ -0.0037919400000000, 0.0001788400000000, -0.0020374800000000 ] - [ 0.0086719000000000, 0.0026116400000000, 0.0001599400000000 ] - [ 0.0048480700000000, -0.0002704500000000, -0.0018195200000000 ] - [ -0.0035515200000000, 0.0051326100000000, -0.0025301800000000 ] - [ -0.0036820300000000, -0.0000480000000000, -0.0020204400000000 ] - [ 0.0105508100000000, -0.0021743100000000, -0.0047833100000000 ] - [ 0.0052224300000000, 0.0001881900000000, -0.0025611100000000 ] - [ 0.0099745000000000, -0.0004635000000000, -0.0021948900000000 ] - [ 0.0009202500000000, -0.0003351600000000, -0.0002079500000000 ] - [ 0.0099745000000000, -0.0004635000000000, 0.0021948900000000 ] - [ 0.0009202500000000, -0.0003351600000000, 0.0002079500000000 ] - [ -0.0036604900000000, 0.0032113400000000, 0.0000833900000000 ] - [ -0.0038057700000000, -0.0038387800000000, 0.0003960100000000 ] - [ -0.0036604900000000, 0.0032113400000000, -0.0000833900000000 ] - [ -0.0038057700000000, -0.0038387800000000, -0.0003960100000000 ] - [ -0.0245090100000000, 0.0132545400000000, 0.0000000000000000 ] - [ -0.0016730600000000, 0.0019747500000000, 0.0000000000000000 ] - [ 0.0060508700000000, -0.0030571200000000, 0.0000000000000000 ] - [ 0.0009998000000000, 0.0002215300000000, 0.0000000000000000 ] - [ 0.0026707100000000, -0.0010764900000000, 0.0021611400000000 ] - [ 0.0022278200000000, 0.0011309900000000, 0.0013689800000000 ] - [ 0.0026707100000000, -0.0010764900000000, -0.0021611400000000 ] - [ 0.0022278200000000, 0.0011309900000000, -0.0013689800000000 ] - [ -0.0053983500000000, -0.0009594500000000, 0.0000000000000000 ] - [ -0.0012042700000000, -0.0001649400000000, 0.0000000000000000 ] - [ 0.0085377500000000, 0.0050930200000000, 0.0000000000000000 ] - [ 0.0010836000000000, -0.0004058300000000, 0.0000000000000000 ] - [ 0.0070310500000000, -0.0066007600000000, 0.0000000000000000 ] - [ 0.0010654900000000, 0.0005918900000000, 0.0000000000000000 ] - [ -0.0050187800000000, 0.0017930500000000, 0.0000000000000000 ] - [ -0.0011674200000000, 0.0001438100000000, 0.0000000000000000 ] - [ -0.0121000000000000, 0.0005675100000000, -0.0026296800000000 ] - [ -0.0003578700000000, -0.0000047100000000, 0.0001347200000000 ] - [ -0.0121000000000000, 0.0005675100000000, 0.0026296800000000 ] - [ -0.0003578700000000, -0.0000047100000000, -0.0001347200000000 ] - [ 0.0049457500000000, 0.0040875800000000, 0.0000000000000000 ] - [ 0.0010100800000000, -0.0007135400000000, 0.0000000000000000 ] - [ -0.0125840300000000, -0.0167736000000000, 0.0000000000000000 ] - [ -0.0034092200000000, -0.0025247400000000, 0.0000000000000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0026668200000000, -0.0037624800000000, 0.0000000000000000 ] - [ 0.0002928900000000, 0.0010712300000000, 0.0000000000000000 ] - [ 0.0002608900000000, -0.0019030900000000, 0.0000000000000000 ] - [ -0.0000008000000000, 0.0015171200000000, 0.0000000000000000 ] - [ -0.0008402300000000, -0.1060467500000000, 0.0000000000000000 ] - [ -0.0019194900000000, 0.0029483900000000, 0.0000000000000000 ] - [ 0.0032946100000000, -0.0006307300000000, 0.0000000000000000 ] - [ 0.0014715700000000, 0.0027797000000000, 0.0000000000000000 ] - [ 0.0025704300000000, -0.0059658300000000, 0.0000000000000000 ] - [ 0.0015980300000000, 0.0015932500000000, 0.0000000000000000 ] - [ -0.0025435400000000, -0.0042192700000000, 0.0000000000000000 ] - [ -0.0015856300000000, 0.0032476800000000, 0.0000000000000000 ] - [ 0.0039456500000000, -0.0072255800000000, -0.0028535300000000 ] - [ -0.0048778300000000, 0.0018354800000000, 0.0025617100000000 ] - [ 0.0044987000000000, -0.0013775000000000, 0.0021033800000000 ] - [ 0.0027247300000000, 0.0025136600000000, 0.0019588600000000 ] - [ 0.0025936300000000, -0.0034776300000000, 0.0018940400000000 ] - [ 0.0045461200000000, 0.0012074800000000, 0.0020908200000000 ] - [ -0.0090907000000000, -0.0035192900000000, -0.0023557700000000 ] - [ -0.0021850500000000, 0.0031356000000000, 0.0023384600000000 ] - [ 0.0039456500000000, -0.0072255800000000, 0.0028535300000000 ] - [ -0.0048778300000000, 0.0018354800000000, -0.0025617100000000 ] - [ 0.0044987000000000, -0.0013775000000000, -0.0021033800000000 ] - [ 0.0027247300000000, 0.0025136600000000, -0.0019588600000000 ] - [ -0.0090907000000000, -0.0035192900000000, 0.0023557700000000 ] - [ -0.0021850500000000, 0.0031356000000000, -0.0023384600000000 ] - [ 0.0025936300000000, -0.0034776300000000, -0.0018940400000000 ] - [ 0.0045461200000000, 0.0012074800000000, -0.0020908200000000 ] - [ -0.0051947100000000, 0.0042789700000000, 0.0000000000000000 ] - [ 0.0009589200000000, 0.0011218800000000, 0.0000000000000000 ] - [ 0.0012299500000000, 0.0010361200000000, 0.0000000000000000 ] - [ -0.0013093000000000, 0.0019725200000000, 0.0000000000000000 ] - [ -0.0025477800000000, -0.0006032100000000, 0.0000000000000000 ] - [ -0.0000820500000000, -0.0006169600000000, 0.0000000000000000 ] - [ 0.0019336600000000, 0.0005407000000000, 0.0000000000000000 ] - [ 0.0012584700000000, 0.0021443900000000, 0.0000000000000000 ] - [ -0.0032927600000000, 0.0121987400000000, 0.0000000000000000 ] - [ 0.0151234500000000, 0.0122920400000000, 0.0000000000000000 ] - [ -0.0006721900000000, -0.0001604200000000, 0.0000000000000000 ] - [ -0.0021801000000000, 0.0013412300000000, 0.0000000000000000 ] - [ -0.0013473800000000, -0.0014181200000000, 0.0021075600000000 ] - [ -0.0057826900000000, 0.0018718200000000, 0.0018093300000000 ] - [ -0.0009126600000000, 0.0047431900000000, 0.0112096900000000 ] - [ 0.0028944100000000, 0.0038264100000000, 0.0015677900000000 ] - [ 0.0086118700000000, 0.0092449400000000, 0.0113594900000000 ] - [ 0.0035152800000000, 0.0018242900000000, 0.0013305300000000 ] - [ -0.0061490500000000, -0.0018080000000000, 0.0024942000000000 ] - [ -0.0014995800000000, 0.0036425900000000, 0.0016389000000000 ] - [ -0.0013473800000000, -0.0014181200000000, -0.0021075600000000 ] - [ -0.0057826900000000, 0.0018718200000000, -0.0018093300000000 ] - [ -0.0009126600000000, 0.0047431900000000, -0.0112096900000000 ] - [ 0.0028944100000000, 0.0038264100000000, -0.0015677900000000 ] - [ -0.0061490500000000, -0.0018080000000000, -0.0024942000000000 ] - [ -0.0014995800000000, 0.0036425900000000, -0.0016389000000000 ] - [ 0.0086118700000000, 0.0092449400000000, -0.0113594900000000 ] - [ 0.0035152800000000, 0.0018242900000000, -0.0013305300000000 ] - [ 0.0000484800000000, 0.0124642100000000, -0.0006142600000000 ] - [ -0.0001513400000000, -0.0056109400000000, 0.0001611100000000 ] - [ 0.0000484800000000, 0.0124642100000000, 0.0006142600000000 ] - [ -0.0001513400000000, -0.0056109400000000, -0.0001611100000000 ] - [ -0.0068449300000000, -0.0081451700000000, -0.0013133400000000 ] - [ 0.0075043400000000, -0.0057063200000000, 0.0033585700000000 ] - [ -0.0068449300000000, -0.0081451700000000, 0.0013133400000000 ] - [ 0.0075043400000000, -0.0057063200000000, -0.0033585700000000 ] - [ -0.0128856500000000, 0.0174818700000000, 0.0000000000000000 ] - [ 0.0009782500000000, -0.0067539300000000, 0.0000000000000000 ] - [ 0.0003905100000000, 0.0030909700000000, 0.0000000000000000 ] - [ -0.0006679000000000, -0.0023552900000000, 0.0000000000000000 ] - [ 0.0022846600000000, -0.0012930800000000, 0.0019695500000000 ] - [ -0.0029275400000000, 0.0001090800000000, -0.0028799200000000 ] - [ 0.0022846600000000, -0.0012930800000000, -0.0019695500000000 ] - [ -0.0029275400000000, 0.0001090800000000, 0.0028799200000000 ] - [ -0.0017988000000000, 0.0053172400000000, 0.0000000000000000 ] - [ 0.0004781800000000, -0.0030737000000000, 0.0000000000000000 ] - [ -0.0009121700000000, 0.0016037700000000, 0.0000000000000000 ] - [ 0.0006172300000000, -0.0023973200000000, 0.0000000000000000 ] - [ 0.0020620500000000, 0.0028336200000000, 0.0000000000000000 ] - [ -0.0009197700000000, -0.0023280200000000, 0.0000000000000000 ] - [ 0.0020430300000000, 0.0011069500000000, 0.0000000000000000 ] - [ -0.0011048900000000, -0.0031515900000000, 0.0000000000000000 ] - [ 0.0002506800000000, 0.0131450200000000, 0.0008085500000000 ] - [ 0.0001035700000000, -0.0038830500000000, 0.0000261900000000 ] - [ 0.0002506800000000, 0.0131450200000000, -0.0008085500000000 ] - [ 0.0001035700000000, -0.0038830500000000, -0.0000261900000000 ] - [ -0.0015063500000000, 0.0010871400000000, 0.0000000000000000 ] - [ 0.0011891800000000, -0.0016339600000000, 0.0000000000000000 ] - [ 0.0043599900000000, 0.0365532900000000, 0.0000000000000000 ] - [ -0.0009871000000000, -0.0057544400000000, 0.0000000000000000 ]- atom: 5 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0026935700000000, 0.0029869300000000, 0.0000000000000000 ] - [ -0.0002888600000000, -0.0018499200000000, 0.0000000000000000 ] - [ -0.0002516800000000, 0.0026904500000000, 0.0000000000000000 ] - [ 0.0000026000000000, -0.0007272600000000, 0.0000000000000000 ] - [ -0.0045687200000000, 0.1037622200000000, 0.0000000000000000 ] - [ -0.0012885700000000, -0.0041776800000000, 0.0000000000000000 ] - [ 0.0000260900000000, 0.0018777800000000, 0.0000000000000000 ] - [ 0.0017282300000000, -0.0015337100000000, 0.0000000000000000 ] - [ 0.0007843200000000, 0.0047249400000000, 0.0000000000000000 ] - [ 0.0016012400000000, -0.0028255700000000, 0.0000000000000000 ] - [ -0.0007329200000000, 0.0054678200000000, 0.0000000000000000 ] - [ -0.0016166900000000, -0.0020001200000000, 0.0000000000000000 ] - [ -0.0110742100000000, 0.0056570900000000, 0.0067986500000000 ] - [ -0.0022673100000000, -0.0033471700000000, 0.0014210800000000 ] - [ 0.0026731000000000, 0.0028799300000000, 0.0018841200000000 ] - [ 0.0044193100000000, -0.0009946200000000, 0.0020265600000000 ] - [ 0.0045726100000000, 0.0019672200000000, 0.0020903100000000 ] - [ 0.0026028300000000, -0.0027159500000000, 0.0018937700000000 ] - [ 0.0019495900000000, 0.0050418900000000, 0.0063684000000000 ] - [ -0.0049534300000000, -0.0016107100000000, 0.0016510600000000 ] - [ -0.0110742100000000, 0.0056570900000000, -0.0067986500000000 ] - [ -0.0022673100000000, -0.0033471700000000, -0.0014210800000000 ] - [ 0.0026731000000000, 0.0028799300000000, -0.0018841200000000 ] - [ 0.0044193100000000, -0.0009946200000000, -0.0020265600000000 ] - [ 0.0019495900000000, 0.0050418900000000, -0.0063684000000000 ] - [ -0.0049534300000000, -0.0016107100000000, -0.0016510600000000 ] - [ 0.0045726100000000, 0.0019672200000000, -0.0020903100000000 ] - [ 0.0026028300000000, -0.0027159500000000, -0.0018937700000000 ] - [ 0.0051357100000000, -0.0050332400000000, 0.0000000000000000 ] - [ -0.0009649700000000, -0.0019009600000000, 0.0000000000000000 ] - [ -0.0012385600000000, -0.0002411200000000, 0.0000000000000000 ] - [ 0.0012988800000000, -0.0011893200000000, 0.0000000000000000 ] - [ -0.0006435600000000, -0.0006215500000000, 0.0000000000000000 ] - [ -0.0030977900000000, -0.0006345700000000, 0.0000000000000000 ] - [ 0.0012647200000000, 0.0006874900000000, 0.0000000000000000 ] - [ 0.0019386800000000, -0.0008961000000000, 0.0000000000000000 ] - [ 0.0064832800000000, -0.0134765400000000, 0.0000000000000000 ] - [ -0.0117728700000000, -0.0133848400000000, 0.0000000000000000 ] - [ -0.0025145100000000, 0.0013847100000000, 0.0000000000000000 ] - [ -0.0010100800000000, -0.0000896800000000, 0.0000000000000000 ] - [ -0.0058050800000000, -0.0000470100000000, 0.0018775100000000 ] - [ -0.0013692100000000, -0.0033861900000000, 0.0021706600000000 ] - [ 0.0080037800000000, -0.0032412300000000, -0.0071219500000000 ] - [ 0.0042402800000000, -0.0023015800000000, 0.0024171300000000 ] - [ -0.0015094200000000, -0.0108239000000000, -0.0074754400000000 ] - [ 0.0036131900000000, -0.0033447300000000, 0.0026432300000000 ] - [ -0.0010048700000000, 0.0032721800000000, 0.0014886400000000 ] - [ -0.0056449400000000, -0.0021176300000000, 0.0023463300000000 ] - [ -0.0058050800000000, -0.0000470100000000, -0.0018775100000000 ] - [ -0.0013692100000000, -0.0033861900000000, -0.0021706600000000 ] - [ 0.0080037800000000, -0.0032412300000000, 0.0071219500000000 ] - [ 0.0042402800000000, -0.0023015800000000, -0.0024171300000000 ] - [ -0.0010048700000000, 0.0032721800000000, -0.0014886400000000 ] - [ -0.0056449400000000, -0.0021176300000000, -0.0023463300000000 ] - [ -0.0015094200000000, -0.0108239000000000, 0.0074754400000000 ] - [ 0.0036131900000000, -0.0033447300000000, -0.0026432300000000 ] - [ -0.0000887200000000, -0.0124592600000000, 0.0006301900000000 ] - [ 0.0001422500000000, 0.0055949400000000, -0.0001564500000000 ] - [ -0.0000887200000000, -0.0124592600000000, -0.0006301900000000 ] - [ 0.0001422500000000, 0.0055949400000000, 0.0001564500000000 ] - [ 0.0068939400000000, 0.0081224800000000, 0.0013151700000000 ] - [ -0.0074378500000000, 0.0057227400000000, -0.0033321500000000 ] - [ 0.0068939400000000, 0.0081224800000000, -0.0013151700000000 ] - [ -0.0074378500000000, 0.0057227400000000, 0.0033321500000000 ] - [ 0.0139401300000000, -0.0183392800000000, 0.0000000000000000 ] - [ -0.0010040300000000, 0.0066180600000000, 0.0000000000000000 ] - [ -0.0003910500000000, -0.0029599000000000, 0.0000000000000000 ] - [ 0.0007105100000000, 0.0024369200000000, 0.0000000000000000 ] - [ -0.0022920200000000, 0.0012896800000000, -0.0019732500000000 ] - [ 0.0028986200000000, -0.0000973400000000, 0.0028465000000000 ] - [ -0.0022920200000000, 0.0012896800000000, 0.0019732500000000 ] - [ 0.0028986200000000, -0.0000973400000000, -0.0028465000000000 ] - [ 0.0017952800000000, -0.0051708200000000, 0.0000000000000000 ] - [ -0.0005212300000000, 0.0031522600000000, 0.0000000000000000 ] - [ 0.0009042000000000, -0.0017318800000000, 0.0000000000000000 ] - [ -0.0005750300000000, 0.0023021200000000, 0.0000000000000000 ] - [ -0.0021493000000000, -0.0028553300000000, 0.0000000000000000 ] - [ 0.0008712300000000, 0.0022250600000000, 0.0000000000000000 ] - [ -0.0019706800000000, -0.0010659600000000, 0.0000000000000000 ] - [ 0.0011514800000000, 0.0032351800000000, 0.0000000000000000 ] - [ -0.0003055600000000, -0.0131303700000000, -0.0006677400000000 ] - [ -0.0001001800000000, 0.0038767300000000, -0.0000274500000000 ] - [ -0.0003055600000000, -0.0131303700000000, 0.0006677400000000 ] - [ -0.0001001800000000, 0.0038767300000000, 0.0000274500000000 ] - [ 0.0014198400000000, -0.0010480500000000, 0.0000000000000000 ] - [ -0.0012326300000000, 0.0017309600000000, 0.0000000000000000 ] - [ -0.0032741300000000, -0.0348056000000000, 0.0000000000000000 ] - [ 0.0010445100000000, 0.0056617000000000, 0.0000000000000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000164400000000, -0.0004001100000000, -0.0009165700000000 ] - [ -0.0000018300000000, -0.0003964300000000, -0.0000758400000000 ] - [ -0.0000052800000000, 0.0003929500000000, 0.0010122600000000 ] - [ -0.0000008700000000, 0.0003944200000000, 0.0000797000000000 ] - [ -0.0008252600000000, -0.0005291600000000, -0.0587948400000000 ] - [ -0.0015982800000000, -0.0006199900000000, -0.0003546400000000 ] - [ 0.0015430300000000, 0.0006117500000000, 0.0190694600000000 ] - [ 0.0016030600000000, 0.0006203900000000, 0.0003416200000000 ] - [ 0.0016286600000000, -0.0006120200000000, -0.0114869400000000 ] - [ 0.0016030900000000, -0.0006206800000000, -0.0003362300000000 ] - [ -0.0015585100000000, 0.0006119000000000, 0.0134789600000000 ] - [ -0.0016021900000000, 0.0006193900000000, 0.0003385500000000 ] - [ -0.0070209200000000, -0.0015862100000000, 0.0031084400000000 ] - [ -0.0036037200000000, -0.0007015400000000, 0.0019942800000000 ] - [ 0.0040720300000000, 0.0005129900000000, 0.0020960400000000 ] - [ 0.0035659900000000, 0.0008190100000000, 0.0020120400000000 ] - [ 0.0029270800000000, -0.0008318200000000, 0.0019267600000000 ] - [ 0.0035843000000000, -0.0007369100000000, 0.0019800900000000 ] - [ -0.0028386800000000, 0.0001082500000000, 0.0017809900000000 ] - [ -0.0035636700000000, 0.0008049700000000, 0.0020188200000000 ] - [ -0.0001567000000000, 0.0000987300000000, -0.0009261000000000 ] - [ -0.0035486200000000, -0.0007994900000000, -0.0019960800000000 ] - [ 0.0030535700000000, 0.0010027300000000, -0.0018806400000000 ] - [ 0.0035816000000000, 0.0006864800000000, -0.0019712800000000 ] - [ -0.0043243600000000, 0.0013908200000000, -0.0021592100000000 ] - [ -0.0035886200000000, 0.0006967500000000, -0.0019610300000000 ] - [ 0.0042027600000000, -0.0006811800000000, -0.0020637800000000 ] - [ 0.0035623600000000, -0.0007697500000000, -0.0020051100000000 ] - [ 0.0000168700000000, -0.0004123100000000, -0.0027923400000000 ] - [ 0.0000029100000000, -0.0003976400000000, -0.0019966000000000 ] - [ 0.0000037000000000, 0.0003902500000000, 0.0022762700000000 ] - [ 0.0000005100000000, 0.0003980400000000, 0.0024862300000000 ] - [ -0.0016117800000000, -0.0006201900000000, -0.0002973000000000 ] - [ -0.0016130800000000, -0.0006188100000000, -0.0002975400000000 ] - [ 0.0016101200000000, 0.0006231600000000, 0.0006180700000000 ] - [ 0.0016097000000000, 0.0006184400000000, 0.0002572500000000 ] - [ 0.0015800500000000, -0.0005549700000000, 0.0004750100000000 ] - [ 0.0015529600000000, -0.0006685000000000, 0.0004747100000000 ] - [ -0.0016130600000000, 0.0006252300000000, 0.0004243400000000 ] - [ -0.0016130600000000, 0.0006164800000000, 0.0002061000000000 ] - [ -0.0017409900000000, 0.0018451500000000, 0.0018243300000000 ] - [ -0.0027604600000000, -0.0019832500000000, 0.0019237200000000 ] - [ 0.0030134400000000, 0.0100662300000000, 0.0057227800000000 ] - [ 0.0040029300000000, -0.0005635200000000, 0.0021331200000000 ] - [ 0.0036520200000000, 0.0079846600000000, 0.0046226800000000 ] - [ 0.0031347200000000, -0.0019792400000000, 0.0017519800000000 ] - [ -0.0053239900000000, 0.0034415300000000, 0.0021458400000000 ] - [ -0.0043143300000000, -0.0004203800000000, 0.0021806300000000 ] - [ -0.0054201400000000, -0.0033979800000000, -0.0021744800000000 ] - [ -0.0043957200000000, 0.0004877500000000, -0.0020650700000000 ] - [ 0.0041664400000000, -0.0084460300000000, 0.0017382600000000 ] - [ 0.0031626900000000, 0.0020564400000000, -0.0018498800000000 ] - [ -0.0018359400000000, -0.0018845000000000, -0.0018306400000000 ] - [ -0.0028421400000000, 0.0019143100000000, -0.0018040200000000 ] - [ 0.0035445100000000, -0.0095515500000000, 0.0005854200000000 ] - [ 0.0040332500000000, 0.0004839400000000, -0.0022436500000000 ] - [ 0.0026010100000000, -0.0015384200000000, -0.0003086900000000 ] - [ 0.0000112500000000, 0.0000199800000000, 0.0000019500000000 ] - [ -0.0025456100000000, 0.0015321900000000, -0.0002837400000000 ] - [ -0.0000032300000000, -0.0000175500000000, 0.0000052600000000 ] - [ -0.0023833400000000, -0.0051948100000000, -0.0009081500000000 ] - [ -0.0029382400000000, 0.0058937600000000, 0.0007103700000000 ] - [ 0.0023526900000000, 0.0052271100000000, -0.0009003300000000 ] - [ 0.0029205000000000, -0.0059358900000000, 0.0007533100000000 ] - [ -0.0000680400000000, -0.0000539500000000, 0.0077189700000000 ] - [ -0.0000372700000000, -0.0000297300000000, 0.0006046900000000 ] - [ 0.0000581900000000, 0.0000278900000000, -0.0015406300000000 ] - [ 0.0000299400000000, 0.0000480000000000, -0.0005440900000000 ] - [ -0.0000820400000000, 0.0002511700000000, 0.0000472000000000 ] - [ -0.0002074000000000, -0.0006076400000000, -0.0000148500000000 ] - [ 0.0001060300000000, -0.0002566600000000, 0.0000224400000000 ] - [ 0.0002296700000000, 0.0006097300000000, -0.0000418100000000 ] - [ -0.0000667000000000, 0.0000217400000000, -0.0066625800000000 ] - [ -0.0000316000000000, 0.0000475900000000, -0.0006182900000000 ] - [ 0.0000462600000000, -0.0000422800000000, 0.0016521300000000 ] - [ 0.0000321500000000, -0.0000454000000000, 0.0005772000000000 ] - [ -0.0000159300000000, -0.0000528500000000, 0.0018888700000000 ] - [ -0.0000193600000000, -0.0000431100000000, 0.0007789900000000 ] - [ -0.0000031100000000, 0.0000713600000000, -0.0043205700000000 ] - [ 0.0000209700000000, 0.0000439800000000, -0.0011266100000000 ] - [ -0.0005046200000000, -0.0002920600000000, 0.0081714900000000 ] - [ 0.0000176800000000, 0.0000148000000000, -0.0000037500000000 ] - [ -0.0001919900000000, 0.0001906400000000, 0.0072920900000000 ] - [ -0.0000213600000000, -0.0000110000000000, -0.0000029300000000 ] - [ 0.0000002000000000, 0.0000679600000000, -0.0014933300000000 ] - [ -0.0000207500000000, 0.0000434000000000, -0.0008148700000000 ] - [ 0.0000289500000000, -0.0000726200000000, 0.0095114500000000 ] - [ 0.0000094000000000, -0.0000562800000000, 0.0010438500000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002628500000000, -0.0063286900000000, 0.0121558300000000 ] - [ -0.0003351500000000, -0.0009259700000000, 0.0001830600000000 ] - [ -0.0000592100000000, -0.0012679300000000, -0.0207040700000000 ] - [ -0.0002047800000000, -0.0000665200000000, -0.0001795700000000 ] - [ 0.0039758500000000, 0.0068692700000000, -0.0034119200000000 ] - [ -0.0015381400000000, -0.0019219600000000, -0.0000275800000000 ] - [ 0.0055434400000000, 0.0015261800000000, -0.0005109500000000 ] - [ 0.0022318700000000, -0.0002312900000000, 0.0000080600000000 ] - [ 0.0058450200000000, 0.0003680100000000, 0.0006431200000000 ] - [ 0.0022013400000000, -0.0015862500000000, -0.0000103400000000 ] - [ 0.0013907700000000, 0.0061388200000000, 0.0007354800000000 ] - [ -0.0016850700000000, -0.0007695000000000, 0.0000118600000000 ] - [ -0.1147133600000000, 0.0616906100000000, 0.0142914900000000 ] - [ -0.0037223200000000, -0.0017031700000000, 0.0020554700000000 ] - [ 0.0035999200000000, 0.0004234400000000, 0.0016467100000000 ] - [ 0.0038812100000000, 0.0003964500000000, 0.0019990600000000 ] - [ 0.0327091500000000, 0.0036754100000000, 0.0013108100000000 ] - [ 0.0032909300000000, -0.0018339600000000, 0.0019895100000000 ] - [ -0.0064173900000000, 0.0002060800000000, 0.0020190500000000 ] - [ -0.0047342600000000, -0.0005211700000000, 0.0020773700000000 ] - [ -0.0140615700000000, 0.0052402500000000, -0.0032300400000000 ] - [ -0.0035210200000000, -0.0016400800000000, -0.0020067300000000 ] - [ 0.0244254900000000, -0.0167264300000000, -0.0044770800000000 ] - [ 0.0043453200000000, 0.0014261600000000, -0.0020509300000000 ] - [ -0.0148414800000000, -0.0026655100000000, -0.0021749900000000 ] - [ -0.0050687300000000, 0.0000092800000000, -0.0021288100000000 ] - [ 0.0038235300000000, 0.0009326500000000, -0.0023618500000000 ] - [ 0.0031332100000000, -0.0018631500000000, -0.0019384400000000 ] - [ 0.0040855100000000, -0.0014325800000000, -0.0008176800000000 ] - [ 0.0003334800000000, -0.0006349600000000, 0.0000614500000000 ] - [ 0.0007308000000000, 0.0002415100000000, -0.0000991000000000 ] - [ 0.0013072100000000, -0.0007707400000000, 0.0004537100000000 ] - [ -0.0013810100000000, -0.0028268900000000, 0.0008171700000000 ] - [ -0.0017165300000000, 0.0016180000000000, 0.0018368400000000 ] - [ -0.0034727800000000, -0.0038695200000000, 0.0006044000000000 ] - [ 0.0003280400000000, -0.0000549600000000, -0.0004176200000000 ] - [ -0.0000457300000000, -0.0005653100000000, 0.0004478700000000 ] - [ -0.0053539700000000, -0.0056937800000000, -0.0000735000000000 ] - [ -0.0016306000000000, 0.0031913800000000, -0.0017422000000000 ] - [ -0.0014961000000000, -0.0014581600000000, -0.0007362400000000 ] - [ -0.0003884400000000, -0.0015958100000000, 0.0020148200000000 ] - [ -0.0004038200000000, -0.0032388700000000, 0.0018951200000000 ] - [ 0.0107500600000000, -0.0022397700000000, -0.0003536100000000 ] - [ 0.0038894400000000, 0.0001338800000000, 0.0020084200000000 ] - [ 0.0037361800000000, 0.0005911700000000, 0.0023157700000000 ] - [ 0.0037408600000000, -0.0028256700000000, 0.0020781400000000 ] - [ 0.0003690800000000, 0.0026379600000000, 0.0016517700000000 ] - [ -0.0032851200000000, 0.0002568300000000, 0.0019585300000000 ] - [ -0.0012518900000000, -0.0012415100000000, -0.0019477100000000 ] - [ -0.0012560900000000, -0.0026079300000000, -0.0018392600000000 ] - [ 0.0197609900000000, -0.0073299300000000, 0.0007203800000000 ] - [ 0.0039813800000000, 0.0000360000000000, -0.0020030300000000 ] - [ 0.0021642100000000, 0.0035241400000000, -0.0018498100000000 ] - [ -0.0032713100000000, 0.0001507200000000, -0.0019720700000000 ] - [ 0.0037569600000000, 0.0004700800000000, -0.0023651500000000 ] - [ 0.0037593400000000, -0.0021517100000000, -0.0021894800000000 ] - [ 0.0398431400000000, -0.0222048200000000, -0.0033131000000000 ] - [ 0.0011296600000000, 0.0017728700000000, -0.0001551900000000 ] - [ 0.0079898600000000, -0.0058148500000000, 0.0022729600000000 ] - [ 0.0009613300000000, 0.0023252900000000, 0.0000401100000000 ] - [ -0.0022884400000000, 0.0011331300000000, -0.0000492100000000 ] - [ -0.0111657100000000, 0.0065499400000000, -0.0001523200000000 ] - [ -0.0018685400000000, 0.0007472800000000, 0.0000368900000000 ] - [ -0.0068893900000000, 0.0038218300000000, 0.0003233200000000 ] - [ 0.0057780700000000, -0.0080427200000000, 0.0016239400000000 ] - [ 0.0005640000000000, 0.0030859400000000, -0.0000109700000000 ] - [ -0.0064980000000000, -0.0030212900000000, 0.0050952800000000 ] - [ -0.0008249800000000, 0.0017641100000000, 0.0001459500000000 ] - [ 0.0010838000000000, 0.0018146100000000, -0.0000464000000000 ] - [ 0.0038656300000000, -0.0011883200000000, 0.0002523500000000 ] - [ 0.0022573900000000, 0.0043106100000000, -0.0002792800000000 ] - [ 0.0106766800000000, -0.0055553500000000, 0.0001297400000000 ] - [ 0.0109584100000000, -0.0017287800000000, -0.0041063500000000 ] - [ 0.0006667900000000, 0.0014446300000000, 0.0001280300000000 ] - [ -0.0050881500000000, 0.0010393900000000, -0.0043176200000000 ] - [ -0.0018146500000000, -0.0000506000000000, -0.0000635100000000 ] - [ -0.0070737400000000, -0.0034694200000000, -0.0041655400000000 ] - [ -0.0010661800000000, 0.0017636300000000, -0.0001546100000000 ] - [ 0.0035860500000000, -0.0025181600000000, 0.0007135500000000 ] - [ 0.0006482400000000, 0.0031613100000000, -0.0002940100000000 ] - [ -0.0046816300000000, -0.0026052100000000, 0.0008851000000000 ] - [ -0.0003513500000000, 0.0016577300000000, -0.0000172000000000 ] - [ -0.0071892600000000, -0.0037706800000000, -0.0008410900000000 ] - [ -0.0003653400000000, 0.0018411900000000, -0.0000042900000000 ] - [ -0.0051565800000000, 0.0013883900000000, 0.0035123500000000 ] - [ -0.0024130300000000, -0.0002601200000000, 0.0000591600000000 ] - [ 0.0071292900000000, -0.0016000800000000, 0.0064890600000000 ] - [ 0.0006247500000000, 0.0010438900000000, -0.0001086400000000 ]- atom: 13 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001965100000000, 0.0055209200000000, -0.0121176500000000 ] - [ 0.0003321700000000, 0.0001358400000000, -0.0001838600000000 ] - [ -0.0000088200000000, 0.0020802100000000, 0.0206273000000000 ] - [ 0.0002026600000000, 0.0008550400000000, 0.0001806200000000 ] - [ -0.0072091500000000, -0.0081543700000000, 0.0034526400000000 ] - [ -0.0016614500000000, 0.0006806900000000, 0.0000280000000000 ] - [ -0.0023365900000000, -0.0002942800000000, 0.0005068100000000 ] - [ 0.0009716500000000, 0.0014749500000000, -0.0000082800000000 ] - [ -0.0026349700000000, -0.0016146600000000, -0.0006325300000000 ] - [ 0.0010023000000000, 0.0003474200000000, 0.0000122100000000 ] - [ -0.0045772200000000, -0.0048954200000000, -0.0007511600000000 ] - [ -0.0015153500000000, 0.0020071900000000, -0.0000135400000000 ] - [ 0.1060186200000000, -0.0611056300000000, -0.0099175100000000 ] - [ -0.0034283500000000, 0.0001931400000000, 0.0019301800000000 ] - [ 0.0035404900000000, 0.0010883000000000, 0.0023353000000000 ] - [ 0.0032648300000000, 0.0011090400000000, 0.0019868100000000 ] - [ -0.0250683000000000, -0.0051107300000000, 0.0026888600000000 ] - [ 0.0038566600000000, 0.0003266900000000, 0.0019954700000000 ] - [ -0.0007394800000000, 0.0013038200000000, 0.0019678600000000 ] - [ -0.0024196400000000, 0.0020189100000000, 0.0019084600000000 ] - [ 0.0069195500000000, -0.0067386000000000, -0.0007637600000000 ] - [ -0.0036321900000000, 0.0001327200000000, -0.0019794500000000 ] - [ -0.0170596600000000, 0.0181798500000000, 0.0004746500000000 ] - [ 0.0027994500000000, 0.0000709000000000, -0.0019320300000000 ] - [ 0.0076376400000000, 0.0042843300000000, -0.0017968100000000 ] - [ -0.0020830600000000, 0.0014872800000000, -0.0018587000000000 ] - [ 0.0033091800000000, -0.0024411700000000, -0.0016232300000000 ] - [ 0.0040161300000000, 0.0003553700000000, -0.0020462500000000 ] - [ -0.0040895800000000, 0.0006457000000000, 0.0008285400000000 ] - [ -0.0003337500000000, -0.0001568300000000, -0.0000647600000000 ] - [ -0.0007283100000000, 0.0005460000000000, 0.0001025200000000 ] - [ -0.0013080400000000, 0.0015705200000000, -0.0004605900000000 ] - [ -0.0018312800000000, 0.0015800200000000, -0.0008172500000000 ] - [ -0.0015210100000000, -0.0028481100000000, -0.0018418500000000 ] - [ 0.0067010800000000, 0.0050567600000000, -0.0005494200000000 ] - [ 0.0028774000000000, 0.0013006500000000, 0.0004216600000000 ] - [ 0.0032511500000000, -0.0006728400000000, -0.0004500400000000 ] - [ 0.0086117700000000, 0.0044193100000000, 0.0000344800000000 ] - [ -0.0016056700000000, -0.0019402800000000, 0.0017453100000000 ] - [ -0.0017157700000000, 0.0026936800000000, 0.0007355600000000 ] - [ -0.0067556900000000, 0.0000775600000000, 0.0019708900000000 ] - [ -0.0067693000000000, 0.0017513500000000, 0.0020892100000000 ] - [ -0.0035852500000000, 0.0037291000000000, 0.0043839800000000 ] - [ 0.0032670400000000, 0.0013689100000000, 0.0019788000000000 ] - [ 0.0034235700000000, -0.0021012400000000, 0.0016683800000000 ] - [ 0.0034277100000000, 0.0013396400000000, 0.0019061600000000 ] - [ -0.0075202600000000, -0.0011276900000000, 0.0023354100000000 ] - [ -0.0038703600000000, 0.0012471200000000, 0.0020267100000000 ] - [ -0.0058996900000000, -0.0002703400000000, -0.0020391100000000 ] - [ -0.0059042200000000, 0.0011100900000000, -0.0021465200000000 ] - [ -0.0127968400000000, 0.0089424800000000, -0.0047670300000000 ] - [ 0.0031753200000000, 0.0014669700000000, -0.0019825100000000 ] - [ -0.0093161300000000, -0.0020086200000000, -0.0021396100000000 ] - [ -0.0038831000000000, 0.0013540800000000, -0.0020145300000000 ] - [ 0.0034015900000000, -0.0019792800000000, -0.0016178500000000 ] - [ 0.0034039500000000, 0.0006559700000000, -0.0017929300000000 ] - [ -0.0381701000000000, 0.0195324000000000, 0.0028585000000000 ] - [ -0.0011289000000000, -0.0017639700000000, 0.0001559900000000 ] - [ -0.0079592300000000, 0.0057947900000000, -0.0022612700000000 ] - [ -0.0009557900000000, -0.0023197900000000, -0.0000402000000000 ] - [ 0.0022778900000000, -0.0011220600000000, 0.0000506300000000 ] - [ 0.0112024100000000, -0.0066159200000000, 0.0001524000000000 ] - [ 0.0018641800000000, -0.0007394400000000, -0.0000381700000000 ] - [ 0.0068787300000000, -0.0038370000000000, -0.0003280000000000 ] - [ -0.0058937100000000, 0.0079371300000000, -0.0015918400000000 ] - [ -0.0006391600000000, -0.0031738000000000, 0.0000105800000000 ] - [ 0.0065689100000000, 0.0030991500000000, -0.0050448300000000 ] - [ 0.0008807000000000, -0.0016634700000000, -0.0001472000000000 ] - [ -0.0010735700000000, -0.0018146800000000, 0.0000484200000000 ] - [ -0.0038430700000000, 0.0012007500000000, -0.0002594700000000 ] - [ -0.0022349700000000, -0.0043225500000000, 0.0002775500000000 ] - [ -0.0104836200000000, 0.0058593200000000, -0.0001439100000000 ] - [ -0.0112509600000000, 0.0018283100000000, 0.0038140300000000 ] - [ -0.0007279400000000, -0.0013528600000000, -0.0001292700000000 ] - [ 0.0051540300000000, -0.0011130500000000, 0.0042937000000000 ] - [ 0.0018799700000000, -0.0000493900000000, 0.0000636600000000 ] - [ 0.0070133100000000, 0.0033484800000000, 0.0041188100000000 ] - [ 0.0010160200000000, -0.0018554000000000, 0.0001559000000000 ] - [ -0.0035611500000000, 0.0026114300000000, -0.0007306700000000 ] - [ -0.0006288300000000, -0.0030517700000000, 0.0002940400000000 ] - [ 0.0046775000000000, 0.0026114000000000, -0.0008976800000000 ] - [ 0.0003500500000000, -0.0016565100000000, 0.0000143700000000 ] - [ 0.0071987500000000, 0.0037905300000000, 0.0008525900000000 ] - [ 0.0003650700000000, -0.0018472600000000, 0.0000081300000000 ] - [ 0.0051040600000000, -0.0012814800000000, -0.0035001400000000 ] - [ 0.0023751300000000, 0.0003524300000000, -0.0000573100000000 ] - [ -0.0074752200000000, 0.0017088700000000, -0.0061205900000000 ] - [ -0.0005804700000000, -0.0011430400000000, 0.0001071800000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0062393200000000, 0.0038283100000000, -0.0157245400000000 ] - [ 0.0003234900000000, 0.0010516400000000, 0.0003034600000000 ] - [ -0.0021861700000000, -0.0048865800000000, 0.0128872700000000 ] - [ 0.0000883300000000, 0.0018280600000000, -0.0002807700000000 ] - [ -0.0010799700000000, -0.0070488000000000, -0.0008509700000000 ] - [ -0.0023530300000000, 0.0019632900000000, 0.0000502300000000 ] - [ 0.0002136700000000, -0.0014990800000000, 0.0002430900000000 ] - [ 0.0014721700000000, 0.0023826000000000, -0.0000675000000000 ] - [ 0.0001196500000000, -0.0033433200000000, -0.0000746800000000 ] - [ 0.0016281700000000, 0.0013343500000000, 0.0000169800000000 ] - [ -0.0021998500000000, -0.0036239600000000, 0.0006398700000000 ] - [ -0.0018274300000000, 0.0029988500000000, -0.0000559200000000 ] - [ 0.0564918500000000, -0.0915181900000000, -0.0184442200000000 ] - [ -0.0045287200000000, 0.0026399800000000, 0.0021144400000000 ] - [ 0.0032360300000000, 0.0004179900000000, 0.0016174800000000 ] - [ 0.0032238000000000, 0.0024771100000000, 0.0020059100000000 ] - [ -0.0008637400000000, -0.0152293600000000, 0.0011041700000000 ] - [ 0.0046585100000000, 0.0028887000000000, 0.0021851200000000 ] - [ -0.0030285800000000, 0.0000614800000000, 0.0015830200000000 ] - [ -0.0023074100000000, 0.0036151600000000, 0.0020824700000000 ] - [ 0.0023881200000000, -0.0079289600000000, 0.0001502600000000 ] - [ -0.0044656100000000, 0.0017456600000000, -0.0020845600000000 ] - [ -0.0138409200000000, 0.0208224600000000, -0.0002001800000000 ] - [ 0.0042600400000000, 0.0057504500000000, -0.0021790700000000 ] - [ -0.0001430600000000, 0.0238777600000000, 0.0020007900000000 ] - [ -0.0028439100000000, 0.0048673200000000, -0.0021310700000000 ] - [ 0.0018857500000000, -0.0052393100000000, -0.0015321300000000 ] - [ 0.0046881200000000, 0.0017454100000000, -0.0021172900000000 ] - [ -0.0020698200000000, -0.0002255800000000, 0.0004910100000000 ] - [ -0.0000654700000000, 0.0004392500000000, -0.0001231300000000 ] - [ -0.0001345400000000, 0.0010834500000000, 0.0001736100000000 ] - [ -0.0007244600000000, 0.0006009700000000, -0.0001877000000000 ] - [ -0.0025404400000000, 0.0020033000000000, -0.0012311100000000 ] - [ 0.0030642800000000, -0.0013200400000000, 0.0026382100000000 ] - [ -0.0003071400000000, 0.0046103300000000, -0.0093111000000000 ] - [ 0.0026293300000000, 0.0036878900000000, 0.0013035300000000 ] - [ 0.0025474300000000, 0.0019574500000000, -0.0012255200000000 ] - [ 0.0001243700000000, 0.0094464900000000, 0.0088366400000000 ] - [ 0.0027797100000000, -0.0019210200000000, -0.0026785800000000 ] - [ -0.0024028600000000, 0.0035066400000000, 0.0011622500000000 ] - [ -0.0060705300000000, 0.0001689300000000, 0.0019948500000000 ] - [ -0.0044037600000000, 0.0001561600000000, 0.0020168400000000 ] - [ 0.0006234000000000, 0.0006809100000000, 0.0047127700000000 ] - [ 0.0029575400000000, 0.0023680600000000, 0.0019306300000000 ] - [ 0.0056511600000000, 0.0001186600000000, 0.0020400900000000 ] - [ 0.0022190200000000, 0.0001049300000000, 0.0018087400000000 ] - [ -0.0054568600000000, -0.0013395900000000, 0.0022567700000000 ] - [ -0.0030821700000000, 0.0023042400000000, 0.0019293700000000 ] - [ -0.0054338300000000, 0.0000244800000000, -0.0020914500000000 ] - [ -0.0040547500000000, 0.0000150600000000, -0.0019595800000000 ] - [ -0.0045434300000000, 0.0008413900000000, -0.0037474100000000 ] - [ 0.0028546800000000, 0.0025401700000000, -0.0019237100000000 ] - [ -0.0063395100000000, -0.0015529000000000, -0.0022292400000000 ] - [ -0.0029736400000000, 0.0025147800000000, -0.0019270200000000 ] - [ 0.0049819800000000, -0.0003122000000000, -0.0021243800000000 ] - [ 0.0023452700000000, -0.0003276900000000, -0.0017436700000000 ] - [ -0.0202682300000000, 0.0447818700000000, 0.0066576800000000 ] - [ -0.0001831900000000, -0.0082539000000000, -0.0003163300000000 ] - [ -0.0033018100000000, 0.0105214000000000, 0.0028521700000000 ] - [ -0.0009135000000000, -0.0058696000000000, -0.0001320000000000 ] - [ 0.0003011400000000, -0.0040323500000000, -0.0000101100000000 ] - [ 0.0057557900000000, -0.0012139600000000, 0.0000893300000000 ] - [ 0.0003737000000000, -0.0033279700000000, -0.0000125300000000 ] - [ 0.0035449500000000, 0.0001685100000000, -0.0003736400000000 ] - [ -0.0071770300000000, -0.0026040400000000, 0.0069442200000000 ] - [ 0.0027752700000000, -0.0057418200000000, -0.0004337100000000 ] - [ 0.0018055100000000, 0.0058584400000000, -0.0009913500000000 ] - [ 0.0003081600000000, -0.0033640900000000, 0.0000762400000000 ] - [ -0.0001483700000000, -0.0028938000000000, 0.0000900500000000 ] - [ -0.0039696200000000, 0.0017448300000000, -0.0013582100000000 ] - [ 0.0002261700000000, -0.0079522100000000, 0.0006429200000000 ] - [ -0.0153777700000000, -0.0081544900000000, 0.0029122900000000 ] - [ 0.0017231300000000, 0.0132314800000000, 0.0081553900000000 ] - [ -0.0004296600000000, -0.0035307400000000, 0.0000077500000000 ] - [ 0.0052301200000000, 0.0004111500000000, 0.0036391900000000 ] - [ -0.0011489300000000, -0.0023611500000000, -0.0004941700000000 ] - [ 0.0009706100000000, 0.0046254000000000, 0.0006652000000000 ] - [ 0.0005223100000000, -0.0032395200000000, 0.0000652800000000 ] - [ -0.0054797500000000, -0.0005181400000000, -0.0040298900000000 ] - [ 0.0029151100000000, -0.0042815200000000, 0.0006526700000000 ] - [ 0.0012154900000000, 0.0028429000000000, -0.0000566900000000 ] - [ 0.0002969400000000, -0.0022599000000000, 0.0000120100000000 ] - [ 0.0010345000000000, 0.0035829500000000, 0.0000329700000000 ] - [ 0.0003139500000000, -0.0024463600000000, 0.0000110000000000 ] - [ 0.0048703200000000, -0.0008891600000000, -0.0035064400000000 ] - [ -0.0009617600000000, -0.0012442000000000, 0.0004447400000000 ] - [ 0.0068223500000000, 0.0116265600000000, -0.0063404500000000 ] - [ -0.0005908700000000, -0.0033701100000000, 0.0000710600000000 ]- atom: 13 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0062827400000000, -0.0046088100000000, 0.0158667300000000 ] - [ -0.0003257100000000, -0.0018349100000000, -0.0003009500000000 ] - [ 0.0021358600000000, 0.0057753800000000, -0.0128654400000000 ] - [ -0.0000908500000000, -0.0010409500000000, 0.0002794600000000 ] - [ -0.0020993300000000, 0.0058418400000000, 0.0008339000000000 ] - [ -0.0008563100000000, -0.0032091000000000, -0.0000478600000000 ] - [ 0.0030104500000000, 0.0027494900000000, -0.0002460700000000 ] - [ 0.0017393200000000, -0.0011396000000000, 0.0000655000000000 ] - [ 0.0031008400000000, 0.0021074100000000, 0.0000757900000000 ] - [ 0.0015826700000000, -0.0025794200000000, -0.0000153500000000 ] - [ -0.0009740300000000, 0.0049252000000000, -0.0006413200000000 ] - [ -0.0013803500000000, -0.0017598600000000, 0.0000522000000000 ] - [ -0.0663023700000000, 0.0917053100000000, 0.0228703400000000 ] - [ -0.0026291800000000, -0.0041466800000000, 0.0018805300000000 ] - [ 0.0039035100000000, 0.0011075900000000, 0.0023855400000000 ] - [ 0.0039351500000000, -0.0009744400000000, 0.0019888900000000 ] - [ 0.0079168600000000, 0.0137703200000000, 0.0029122300000000 ] - [ 0.0024988600000000, -0.0043909300000000, 0.0018114800000000 ] - [ -0.0041239700000000, 0.0014642400000000, 0.0024120300000000 ] - [ -0.0048484500000000, -0.0021072200000000, 0.0019130100000000 ] - [ -0.0095909300000000, 0.0064405200000000, -0.0041424700000000 ] - [ -0.0026916800000000, -0.0032520000000000, -0.0019112600000000 ] - [ 0.0210598100000000, -0.0195487500000000, -0.0038013900000000 ] - [ 0.0029084600000000, -0.0042101700000000, -0.0018170200000000 ] - [ -0.0070959300000000, -0.0227474600000000, -0.0060836200000000 ] - [ -0.0043185000000000, -0.0033433400000000, -0.0018677200000000 ] - [ 0.0052604100000000, 0.0037323900000000, -0.0024605200000000 ] - [ 0.0024692600000000, -0.0032500800000000, -0.0018773000000000 ] - [ 0.0020882100000000, -0.0005655300000000, -0.0005033400000000 ] - [ 0.0000619800000000, -0.0012210100000000, 0.0001193600000000 ] - [ 0.0001326800000000, -0.0002958400000000, -0.0001693800000000 ] - [ 0.0007280600000000, 0.0001734000000000, 0.0001980600000000 ] - [ -0.0006570000000000, -0.0032468800000000, 0.0012402600000000 ] - [ -0.0062368600000000, 0.0000626500000000, -0.0026056300000000 ] - [ 0.0034568500000000, -0.0033906600000000, 0.0092015800000000 ] - [ 0.0005684600000000, -0.0024542700000000, -0.0013164800000000 ] - [ 0.0006509100000000, -0.0031992000000000, 0.0012377100000000 ] - [ 0.0030294100000000, -0.0106116000000000, -0.0087012000000000 ] - [ -0.0059577500000000, 0.0031449900000000, 0.0026473700000000 ] - [ -0.0007923400000000, -0.0022654900000000, -0.0011728800000000 ] - [ -0.0010768300000000, -0.0016710100000000, 0.0019952200000000 ] - [ -0.0027267400000000, -0.0016866800000000, 0.0019738700000000 ] - [ 0.0065937500000000, 0.0007848600000000, -0.0006876300000000 ] - [ 0.0041915500000000, -0.0008606000000000, 0.0020653900000000 ] - [ 0.0014881200000000, -0.0016202400000000, 0.0019555800000000 ] - [ 0.0049128700000000, -0.0016323600000000, 0.0021819200000000 ] - [ -0.0016903500000000, 0.0028424300000000, 0.0017341800000000 ] - [ -0.0040697900000000, -0.0007963900000000, 0.0020646000000000 ] - [ -0.0017171700000000, -0.0015240300000000, -0.0019000700000000 ] - [ -0.0030827200000000, -0.0015350800000000, -0.0020341800000000 ] - [ 0.0117255400000000, 0.0006068600000000, -0.0002543700000000 ] - [ 0.0042886500000000, -0.0010274400000000, -0.0020693800000000 ] - [ -0.0008043300000000, 0.0030631100000000, -0.0017600300000000 ] - [ -0.0041750300000000, -0.0010015800000000, -0.0020674200000000 ] - [ 0.0021735600000000, -0.0011791700000000, -0.0018720700000000 ] - [ 0.0047959600000000, -0.0011924000000000, -0.0022473100000000 ] - [ 0.0229612200000000, -0.0465102900000000, -0.0072004200000000 ] - [ 0.0001825300000000, 0.0082357600000000, 0.0003140400000000 ] - [ 0.0033483100000000, -0.0106018600000000, -0.0029094700000000 ] - [ 0.0009099300000000, 0.0058655200000000, 0.0001306500000000 ] - [ -0.0003037700000000, 0.0040216400000000, 0.0000092500000000 ] - [ -0.0057828900000000, 0.0012674700000000, -0.0000896300000000 ] - [ -0.0003745200000000, 0.0033115100000000, 0.0000132100000000 ] - [ -0.0035785900000000, -0.0001156100000000, 0.0003718200000000 ] - [ 0.0071473500000000, 0.0024453800000000, -0.0069686500000000 ] - [ -0.0027996300000000, 0.0056363200000000, 0.0004317300000000 ] - [ -0.0017448400000000, -0.0057574300000000, 0.0009849900000000 ] - [ -0.0002575300000000, 0.0034684800000000, -0.0000739300000000 ] - [ 0.0001575300000000, 0.0028836600000000, -0.0000754400000000 ] - [ 0.0039649800000000, -0.0017086000000000, 0.0013403600000000 ] - [ -0.0002263100000000, 0.0079679800000000, -0.0006653700000000 ] - [ 0.0154818500000000, 0.0084559500000000, -0.0029113000000000 ] - [ -0.0018104000000000, -0.0130395200000000, -0.0082149800000000 ] - [ 0.0003789000000000, 0.0036225000000000, -0.0000076900000000 ] - [ -0.0051797400000000, -0.0005225900000000, -0.0036623400000000 ] - [ 0.0011873300000000, 0.0022586800000000, 0.0004961300000000 ] - [ -0.0010494500000000, -0.0046957900000000, -0.0006549500000000 ] - [ -0.0005925100000000, 0.0031498300000000, -0.0000667100000000 ] - [ 0.0055852300000000, 0.0005806000000000, 0.0040595000000000 ] - [ -0.0028261800000000, 0.0043867500000000, -0.0006544200000000 ] - [ -0.0012408600000000, -0.0028571300000000, 0.0000633700000000 ] - [ -0.0002930100000000, 0.0022728800000000, -0.0000075300000000 ] - [ -0.0010671100000000, -0.0036064600000000, -0.0000366000000000 ] - [ -0.0003104900000000, 0.0024530600000000, -0.0000125600000000 ] - [ -0.0049580200000000, 0.0009629000000000, 0.0035301800000000 ] - [ 0.0008837900000000, 0.0013441200000000, -0.0004437400000000 ] - [ -0.0068333000000000, -0.0116227000000000, 0.0064599000000000 ] - [ 0.0006639400000000, 0.0032702200000000, -0.0000724200000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0062167100000000, -0.0061268800000000, 0.0070262500000000 ] - [ 0.0001972500000000, -0.0000881300000000, -0.0000438200000000 ] - [ -0.0115625700000000, 0.0090255000000000, 0.0186612700000000 ] - [ 0.0000383300000000, 0.0004820900000000, 0.0000386900000000 ] - [ -0.0064113400000000, -0.0054778400000000, 0.0010853600000000 ] - [ -0.0021143800000000, -0.0000445300000000, -0.0000020200000000 ] - [ 0.0014028300000000, 0.0005044000000000, 0.0001102900000000 ] - [ 0.0014882200000000, 0.0006586600000000, 0.0000204900000000 ] - [ 0.0012282400000000, -0.0007226400000000, -0.0000731200000000 ] - [ 0.0015446200000000, -0.0005185000000000, -0.0000143300000000 ] - [ 0.0033196000000000, 0.0049386400000000, -0.0001812400000000 ] - [ -0.0013214100000000, 0.0002844600000000, 0.0000286700000000 ] - [ 0.0090595900000000, -0.0216423100000000, -0.0679683600000000 ] - [ -0.0035088100000000, -0.0006338400000000, 0.0018713700000000 ] - [ 0.0039349200000000, 0.0011216400000000, 0.0041723100000000 ] - [ 0.0035662800000000, 0.0007512100000000, 0.0021111100000000 ] - [ 0.0041692800000000, -0.0016819500000000, -0.0029130100000000 ] - [ 0.0035769800000000, -0.0005623500000000, 0.0019213100000000 ] - [ -0.0035447600000000, 0.0011586500000000, 0.0036326300000000 ] - [ -0.0034843500000000, 0.0006789400000000, 0.0029081100000000 ] - [ -0.0022963100000000, -0.0029256400000000, 0.0092386500000000 ] - [ -0.0035611300000000, -0.0006649800000000, -0.0018907500000000 ] - [ 0.0009921000000000, 0.0026659500000000, 0.0018894700000000 ] - [ 0.0035105500000000, 0.0005681500000000, -0.0020911100000000 ] - [ -0.0033563500000000, 0.0048652600000000, -0.0059060600000000 ] - [ -0.0034310300000000, 0.0006280600000000, -0.0028322200000000 ] - [ 0.0032129300000000, -0.0012204700000000, -0.0005330900000000 ] - [ 0.0036303400000000, -0.0006303800000000, -0.0019286500000000 ] - [ -0.0026796000000000, 0.0006694600000000, 0.0001534400000000 ] - [ -0.0000303200000000, -0.0003360600000000, -0.0000080500000000 ] - [ 0.0000293200000000, 0.0006041200000000, 0.0000440100000000 ] - [ 0.0000081100000000, 0.0005617800000000, 0.0002504100000000 ] - [ -0.0016507300000000, -0.0007958300000000, -0.0000800700000000 ] - [ -0.0011530600000000, -0.0005120800000000, -0.0001890400000000 ] - [ -0.0005025000000000, -0.0084762100000000, 0.0037267500000000 ] - [ 0.0014374400000000, 0.0010505400000000, 0.0001476700000000 ] - [ 0.0021793100000000, -0.0012782300000000, -0.0002533700000000 ] - [ 0.0044008500000000, 0.0088453800000000, 0.0025918500000000 ] - [ -0.0021395200000000, 0.0001128000000000, 0.0001700700000000 ] - [ -0.0016338400000000, 0.0009825100000000, 0.0001951000000000 ] - [ -0.0036843600000000, -0.0007320000000000, 0.0017795800000000 ] - [ -0.0035577200000000, -0.0007514800000000, 0.0017796000000000 ] - [ 0.0058934300000000, -0.0019150800000000, 0.0116529800000000 ] - [ 0.0035568300000000, 0.0008256600000000, 0.0020941100000000 ] - [ 0.0034898300000000, -0.0009465600000000, 0.0011609100000000 ] - [ 0.0032487900000000, -0.0007106500000000, 0.0011603300000000 ] - [ -0.0039277400000000, 0.0004896700000000, 0.0022392000000000 ] - [ -0.0036085900000000, 0.0008252100000000, 0.0020535700000000 ] - [ -0.0037345000000000, -0.0007934600000000, -0.0016248800000000 ] - [ -0.0036312000000000, -0.0006499600000000, -0.0016263500000000 ] - [ 0.0063214600000000, -0.0009934200000000, -0.0081926100000000 ] - [ 0.0035621900000000, 0.0008309800000000, -0.0020782000000000 ] - [ -0.0037321400000000, 0.0005136900000000, -0.0023523200000000 ] - [ -0.0035962000000000, 0.0008281500000000, -0.0020518500000000 ] - [ 0.0033738300000000, -0.0010140800000000, -0.0011431600000000 ] - [ 0.0031976300000000, -0.0006226300000000, -0.0011418900000000 ] - [ -0.0074601600000000, 0.0083998400000000, 0.0152837400000000 ] - [ -0.0002294500000000, -0.0001684400000000, 0.0003163700000000 ] - [ -0.0014879300000000, -0.0019880900000000, -0.0166315500000000 ] - [ -0.0001189200000000, -0.0002123900000000, -0.0003090700000000 ] - [ 0.0001344600000000, -0.0000747700000000, 0.0002413800000000 ] - [ -0.0002448400000000, 0.0008656300000000, 0.0016993400000000 ] - [ 0.0002233300000000, -0.0000259800000000, -0.0002642300000000 ] - [ 0.0001701300000000, 0.0001496000000000, -0.0019146600000000 ] - [ 0.0001687600000000, 0.0068597000000000, -0.0010942400000000 ] - [ 0.0011042200000000, -0.0029002500000000, 0.0000813100000000 ] - [ 0.0022068000000000, 0.0007076700000000, 0.0000841400000000 ] - [ 0.0001440900000000, -0.0001975800000000, -0.0000373100000000 ] - [ -0.0000402600000000, -0.0001151100000000, -0.0005349700000000 ] - [ -0.0004262900000000, 0.0001696600000000, -0.0054906200000000 ] - [ 0.0001512400000000, -0.0007152300000000, 0.0006009500000000 ] - [ -0.0001147500000000, 0.0006499500000000, 0.0110155200000000 ] - [ -0.0011782100000000, 0.0018752700000000, 0.0136033700000000 ] - [ -0.0000873100000000, -0.0001884500000000, -0.0000248200000000 ] - [ -0.0004942900000000, 0.0003880300000000, 0.0006741200000000 ] - [ 0.0000006300000000, -0.0002883900000000, 0.0000727500000000 ] - [ 0.0001504600000000, 0.0001458300000000, -0.0000255700000000 ] - [ 0.0000107100000000, -0.0001552900000000, 0.0000284300000000 ] - [ -0.0000613600000000, -0.0021288600000000, -0.0005327500000000 ] - [ -0.0021136300000000, 0.0023041300000000, -0.0000791700000000 ] - [ 0.0001436700000000, 0.0004214100000000, -0.0031358900000000 ] - [ 0.0001011400000000, -0.0002488400000000, -0.0002456500000000 ] - [ 0.0001962400000000, 0.0003519100000000, 0.0032073600000000 ] - [ 0.0000991300000000, -0.0001951500000000, 0.0002373800000000 ] - [ 0.0005456100000000, -0.0001531000000000, -0.0003166500000000 ] - [ 0.0003828700000000, 0.0002445500000000, -0.0000697200000000 ] - [ 0.0001901000000000, 0.0044605600000000, 0.0047430000000000 ] - [ 0.0000004900000000, -0.0002411800000000, 0.0000217400000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0061703500000000, 0.0052924900000000, -0.0071127100000000 ] - [ -0.0001944800000000, -0.0006943600000000, 0.0000385100000000 ] - [ 0.0117907000000000, -0.0083739100000000, -0.0187999700000000 ] - [ -0.0000363200000000, 0.0003122900000000, -0.0000346300000000 ] - [ 0.0031736100000000, 0.0041744300000000, -0.0010966900000000 ] - [ -0.0010947800000000, -0.0011834500000000, -0.0000002200000000 ] - [ 0.0017775400000000, 0.0007233600000000, -0.0001029300000000 ] - [ 0.0017139900000000, 0.0005897200000000, -0.0000184900000000 ] - [ 0.0019508400000000, -0.0005269800000000, 0.0000655600000000 ] - [ 0.0016581900000000, -0.0007141200000000, 0.0000127500000000 ] - [ -0.0065911600000000, -0.0037871700000000, 0.0001981200000000 ] - [ -0.0018864300000000, 0.0009709000000000, -0.0000287000000000 ] - [ -0.0151403200000000, 0.0196739300000000, 0.0727010400000000 ] - [ -0.0036377000000000, -0.0008642600000000, 0.0021130000000000 ] - [ 0.0032510900000000, 0.0003477500000000, -0.0001860300000000 ] - [ 0.0035821000000000, 0.0007627500000000, 0.0018751700000000 ] - [ 0.0027924300000000, 0.0001297200000000, 0.0069009800000000 ] - [ 0.0035739700000000, -0.0009328700000000, 0.0020640900000000 ] - [ -0.0035999800000000, 0.0003256500000000, 0.0003469600000000 ] - [ -0.0036554900000000, 0.0008444800000000, 0.0010740700000000 ] - [ -0.0047670300000000, 0.0013726500000000, -0.0132054400000000 ] - [ -0.0035919800000000, -0.0008329800000000, -0.0020969800000000 ] - [ 0.0059460600000000, -0.0009385800000000, -0.0058685700000000 ] - [ 0.0036323800000000, 0.0009247700000000, -0.0018937300000000 ] - [ -0.0037380500000000, -0.0032215700000000, 0.0019647100000000 ] - [ -0.0037039700000000, 0.0008868000000000, -0.0011517600000000 ] - [ 0.0039561300000000, -0.0002875800000000, -0.0034585900000000 ] - [ 0.0035255400000000, -0.0008659300000000, -0.0020575200000000 ] - [ 0.0026265800000000, -0.0014393500000000, -0.0001711400000000 ] - [ 0.0000273200000000, -0.0004519100000000, 0.0000035700000000 ] - [ -0.0000347300000000, 0.0001834500000000, -0.0000396700000000 ] - [ -0.0000179700000000, 0.0002339400000000, -0.0002345100000000 ] - [ -0.0015602600000000, -0.0004311300000000, 0.0000624900000000 ] - [ -0.0020568400000000, -0.0007403400000000, 0.0001613000000000 ] - [ 0.0037601400000000, 0.0098548200000000, -0.0037322100000000 ] - [ 0.0017831400000000, 0.0002003300000000, -0.0001341900000000 ] - [ 0.0010410000000000, 0.0000371500000000, 0.0002409300000000 ] - [ -0.0011481000000000, -0.0099891800000000, -0.0026148400000000 ] - [ -0.0010684500000000, 0.0011173400000000, -0.0001449500000000 ] - [ -0.0015763800000000, 0.0002740100000000, -0.0001819600000000 ] - [ -0.0034928000000000, -0.0007694600000000, 0.0022039400000000 ] - [ -0.0036031500000000, -0.0007478800000000, 0.0022045700000000 ] - [ 0.0011599500000000, 0.0034796200000000, -0.0077101800000000 ] - [ 0.0035905300000000, 0.0006870600000000, 0.0018919900000000 ] - [ 0.0036647000000000, -0.0005671100000000, 0.0028240500000000 ] - [ 0.0038988600000000, -0.0007896900000000, 0.0028236900000000 ] - [ -0.0032486000000000, 0.0010072100000000, 0.0017482100000000 ] - [ -0.0035443700000000, 0.0006857300000000, 0.0019320800000000 ] - [ -0.0034312100000000, -0.0007136600000000, -0.0023616300000000 ] - [ -0.0035428300000000, -0.0008365300000000, -0.0023632400000000 ] - [ 0.0008373100000000, 0.0024955300000000, 0.0042280800000000 ] - [ 0.0035858700000000, 0.0006815600000000, -0.0019077800000000 ] - [ -0.0034446600000000, 0.0009778600000000, -0.0016354400000000 ] - [ -0.0035566400000000, 0.0006841400000000, -0.0019360500000000 ] - [ 0.0037745000000000, -0.0005049800000000, -0.0028416200000000 ] - [ 0.0039491300000000, -0.0008689600000000, -0.0028409900000000 ] - [ 0.0074918700000000, -0.0085092700000000, -0.0151161400000000 ] - [ 0.0002143000000000, 0.0001519600000000, -0.0003139600000000 ] - [ 0.0013928400000000, 0.0020992100000000, 0.0166861100000000 ] - [ 0.0001091100000000, 0.0001845200000000, 0.0003078500000000 ] - [ -0.0001175200000000, 0.0000637100000000, -0.0002421100000000 ] - [ 0.0002787100000000, -0.0008724200000000, -0.0016846300000000 ] - [ -0.0002076800000000, 0.0000243000000000, 0.0002640500000000 ] - [ -0.0001007800000000, -0.0002029200000000, 0.0019067200000000 ] - [ -0.0002660500000000, -0.0069107600000000, 0.0011465400000000 ] - [ -0.0011574800000000, 0.0027785800000000, -0.0000749200000000 ] - [ -0.0021323900000000, -0.0006038100000000, -0.0001399600000000 ] - [ -0.0000846600000000, 0.0002782900000000, 0.0000341100000000 ] - [ 0.0000385800000000, 0.0001176200000000, 0.0005368100000000 ] - [ 0.0003790000000000, -0.0001883900000000, 0.0054910300000000 ] - [ -0.0001613400000000, 0.0006574400000000, -0.0005950300000000 ] - [ 0.0000999800000000, -0.0005471500000000, -0.0110470800000000 ] - [ 0.0005597400000000, -0.0017711400000000, -0.0147178000000000 ] - [ 0.0000261000000000, 0.0002664400000000, 0.0000201200000000 ] - [ 0.0005840300000000, -0.0004786200000000, -0.0006103300000000 ] - [ 0.0000628300000000, 0.0001919100000000, -0.0000645100000000 ] - [ -0.0001626000000000, -0.0002175200000000, 0.0000682400000000 ] - [ -0.0000538900000000, 0.0000500200000000, -0.0000264800000000 ] - [ 0.0000668300000000, 0.0022502100000000, 0.0004950300000000 ] - [ 0.0021740000000000, -0.0022480600000000, 0.0000658600000000 ] - [ -0.0001051200000000, -0.0003939100000000, 0.0031436200000000 ] - [ -0.0000981600000000, 0.0002381100000000, 0.0002438700000000 ] - [ -0.0001644100000000, -0.0003392300000000, -0.0032135800000000 ] - [ -0.0000947700000000, 0.0001842600000000, -0.0002358900000000 ] - [ -0.0005573600000000, 0.0002426700000000, 0.0002624900000000 ] - [ -0.0004194600000000, -0.0001544900000000, 0.0000612700000000 ] - [ -0.0005282700000000, -0.0043363100000000, -0.0043465600000000 ] - [ 0.0000454400000000, 0.0001372500000000, -0.0000212700000000 ]- atom: 57 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0247607900000000, -0.0003135400000000, -0.0004597100000000 ] - [ 0.0007231500000000, -0.0003959200000000, 0.0000024900000000 ] - [ 0.0247607900000000, 0.0003135400000000, 0.0004597100000000 ] - [ 0.0007231500000000, 0.0003959200000000, -0.0000024900000000 ] - [ -0.0115794500000000, -0.0005578800000000, 0.0025686100000000 ] - [ -0.0025259200000000, -0.0007648100000000, 0.0000074000000000 ] - [ -0.0083762300000000, 0.0006908800000000, 0.0025764000000000 ] - [ 0.0006850000000000, 0.0004745400000000, 0.0000079300000000 ] - [ -0.0083762300000000, -0.0006908800000000, -0.0025764000000000 ] - [ 0.0006850000000000, -0.0004745400000000, -0.0000079300000000 ] - [ -0.0115794500000000, 0.0005578800000000, -0.0025686100000000 ] - [ -0.0025259200000000, 0.0007648100000000, -0.0000074000000000 ] - [ 0.0345586100000000, -0.0212010100000000, -0.0052588100000000 ] - [ -0.0024508600000000, -0.0009393300000000, 0.0017704000000000 ] - [ 0.0115669600000000, -0.0025866500000000, 0.0034238500000000 ] - [ 0.0045359500000000, -0.0001582800000000, 0.0021064200000000 ] - [ 0.0434666000000000, 0.0220314100000000, 0.0096948500000000 ] - [ 0.0047083100000000, -0.0005744300000000, 0.0022158000000000 ] - [ 0.0043801400000000, 0.0040640800000000, 0.0005413400000000 ] - [ -0.0026191300000000, 0.0016648400000000, 0.0018785900000000 ] - [ 0.0043801400000000, -0.0040640800000000, -0.0005413400000000 ] - [ -0.0026191300000000, -0.0016648400000000, -0.0018785900000000 ] - [ 0.0434666000000000, -0.0220314100000000, -0.0096948500000000 ] - [ 0.0047083100000000, 0.0005744300000000, -0.0022158000000000 ] - [ 0.0345586100000000, 0.0212010100000000, 0.0052588100000000 ] - [ -0.0024508600000000, 0.0009393300000000, -0.0017704000000000 ] - [ 0.0115669600000000, 0.0025866500000000, -0.0034238500000000 ] - [ 0.0045359500000000, 0.0001582800000000, -0.0021064200000000 ] - [ -0.0049898100000000, -0.0004009900000000, -0.0000026200000000 ] - [ -0.0018392500000000, -0.0003918000000000, -0.0000024400000000 ] - [ -0.0049898100000000, 0.0004009900000000, 0.0000026200000000 ] - [ -0.0018392500000000, 0.0003918000000000, 0.0000024400000000 ] - [ 0.0021901100000000, 0.0068641500000000, -0.0029239800000000 ] - [ 0.0020491600000000, -0.0074878100000000, -0.0023602700000000 ] - [ 0.0053718900000000, 0.0080840800000000, -0.0029345400000000 ] - [ 0.0052351400000000, -0.0062469200000000, -0.0023755700000000 ] - [ 0.0053718900000000, -0.0080840800000000, 0.0029345400000000 ] - [ 0.0052351400000000, 0.0062469200000000, 0.0023755700000000 ] - [ 0.0021901100000000, -0.0068641500000000, 0.0029239800000000 ] - [ 0.0020491600000000, 0.0074878100000000, 0.0023602700000000 ] - [ -0.0147759500000000, 0.0050307600000000, 0.0017311100000000 ] - [ -0.0058541100000000, -0.0004563500000000, 0.0021157900000000 ] - [ -0.0033084100000000, 0.0043109300000000, 0.0018530400000000 ] - [ 0.0017078300000000, 0.0011309700000000, 0.0017769400000000 ] - [ -0.0075914700000000, -0.0065074500000000, 0.0022563000000000 ] - [ 0.0012882900000000, -0.0010631400000000, 0.0018661700000000 ] - [ -0.0104594300000000, -0.0028128900000000, 0.0021228000000000 ] - [ -0.0054392100000000, 0.0003819800000000, 0.0022059900000000 ] - [ -0.0104594300000000, 0.0028128900000000, -0.0021228000000000 ] - [ -0.0054392100000000, -0.0003819800000000, -0.0022059900000000 ] - [ -0.0075914700000000, 0.0065074500000000, -0.0022563000000000 ] - [ 0.0012882900000000, 0.0010631400000000, -0.0018661700000000 ] - [ -0.0147759500000000, -0.0050307600000000, -0.0017311100000000 ] - [ -0.0058541100000000, 0.0004563500000000, -0.0021157900000000 ] - [ -0.0033084100000000, -0.0043109300000000, -0.0018530400000000 ] - [ 0.0017078300000000, -0.0011309700000000, -0.0017769400000000 ] - [ -0.2621365600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0018781000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0246717300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0030140300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0137828000000000, -0.0000259000000000, -0.0000024900000000 ] - [ 0.0137828000000000, 0.0000259000000000, 0.0000024900000000 ] - [ 0.0093835200000000, -0.0000125700000000, -0.0000029600000000 ] - [ 0.0093835200000000, 0.0000125700000000, 0.0000029600000000 ] - [ 0.0181188000000000, 0.0148825800000000, -0.0316038200000000 ] - [ 0.0010496100000000, -0.0024278200000000, 0.0000539000000000 ] - [ 0.0183198300000000, 0.0151594600000000, -0.0318695900000000 ] - [ 0.0010867400000000, -0.0023336800000000, 0.0000567500000000 ] - [ -0.0075122800000000, 0.0000051300000000, 0.0000020000000000 ] - [ -0.0075122800000000, -0.0000051300000000, -0.0000020000000000 ] - [ -0.0252053900000000, -0.0000167800000000, -0.0000060200000000 ] - [ -0.0252053900000000, 0.0000167800000000, 0.0000060200000000 ] - [ 0.0181188000000000, -0.0148825800000000, 0.0316038200000000 ] - [ 0.0010496100000000, 0.0024278200000000, -0.0000539000000000 ] - [ 0.0183198300000000, -0.0151594600000000, 0.0318695900000000 ] - [ 0.0010867400000000, 0.0023336800000000, -0.0000567500000000 ] - [ 0.0167927500000000, 0.0102982400000000, 0.0175907500000000 ] - [ 0.0017541200000000, -0.0029346100000000, 0.0001559900000000 ] - [ 0.0168465300000000, 0.0103354900000000, 0.0175313500000000 ] - [ 0.0018150600000000, -0.0028367900000000, 0.0001573900000000 ] - [ 0.0105045000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010334800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0158089500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010519400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0167927500000000, -0.0102982400000000, -0.0175907500000000 ] - [ 0.0017541200000000, 0.0029346100000000, -0.0001559900000000 ] - [ 0.0168465300000000, -0.0103354900000000, -0.0175313500000000 ] - [ 0.0018150600000000, 0.0028367900000000, -0.0001573900000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0240500700000000, 0.0010986200000000 ] - [ 0.0000000000000000, -0.0037373100000000, -0.0000136900000000 ] - [ 0.0000000000000000, 0.0246942000000000, 0.0016449800000000 ] - [ 0.0000000000000000, -0.0029482800000000, -0.0000139500000000 ] - [ -0.0011506300000000, 0.0118442600000000, -0.0015269500000000 ] - [ -0.0012596800000000, -0.0062234500000000, 0.0000184200000000 ] - [ 0.0020592600000000, 0.0130759300000000, -0.0015427400000000 ] - [ 0.0019421100000000, -0.0049831700000000, 0.0000186900000000 ] - [ 0.0011506300000000, 0.0118442600000000, -0.0015269500000000 ] - [ 0.0012596800000000, -0.0062234500000000, 0.0000184200000000 ] - [ -0.0020592600000000, 0.0130759300000000, -0.0015427400000000 ] - [ -0.0019421100000000, -0.0049831700000000, 0.0000186900000000 ] - [ -0.0256067600000000, 0.0458584800000000, 0.0106691700000000 ] - [ -0.0018028200000000, -0.0089978400000000, 0.0018334300000000 ] - [ -0.0022245800000000, 0.0112908100000000, 0.0040306400000000 ] - [ 0.0058962500000000, -0.0051149500000000, 0.0021906400000000 ] - [ 0.0256067600000000, 0.0458584800000000, 0.0106691700000000 ] - [ 0.0018028200000000, -0.0089978400000000, 0.0018334300000000 ] - [ 0.0022245800000000, 0.0112908100000000, 0.0040306400000000 ] - [ -0.0058962500000000, -0.0051149500000000, 0.0021906400000000 ] - [ -0.0093858000000000, 0.0098319700000000, 0.0000570100000000 ] - [ -0.0012504700000000, -0.0066213100000000, -0.0017941100000000 ] - [ -0.0161312600000000, 0.0454457800000000, 0.0062442800000000 ] - [ 0.0053404300000000, -0.0074947300000000, -0.0021516700000000 ] - [ 0.0161312600000000, 0.0454457800000000, 0.0062442800000000 ] - [ -0.0053404300000000, -0.0074947300000000, -0.0021516700000000 ] - [ 0.0093858000000000, 0.0098319700000000, 0.0000570100000000 ] - [ 0.0012504700000000, -0.0066213100000000, -0.0017941100000000 ] - [ 0.0000000000000000, -0.0017667200000000, -0.0008915600000000 ] - [ 0.0000000000000000, -0.0020376100000000, 0.0005736900000000 ] - [ 0.0000000000000000, -0.0009827000000000, -0.0008905200000000 ] - [ 0.0000000000000000, -0.0012449200000000, 0.0005751600000000 ] - [ 0.0022371500000000, -0.0063433300000000, 0.0058980900000000 ] - [ -0.0048339700000000, -0.0087600200000000, -0.0052268600000000 ] - [ 0.0054705600000000, -0.0050993500000000, 0.0059317800000000 ] - [ -0.0016011500000000, -0.0075079200000000, -0.0051952200000000 ] - [ -0.0022371500000000, -0.0063433300000000, 0.0058980900000000 ] - [ 0.0048339700000000, -0.0087600200000000, -0.0052268600000000 ] - [ -0.0054705600000000, -0.0050993500000000, 0.0059317800000000 ] - [ 0.0016011500000000, -0.0075079200000000, -0.0051952200000000 ] - [ 0.0030059200000000, -0.0020036700000000, 0.0028659700000000 ] - [ -0.0024494000000000, -0.0047775200000000, 0.0019228400000000 ] - [ 0.0073985600000000, 0.0008979200000000, 0.0018107800000000 ] - [ 0.0043227100000000, -0.0025698500000000, 0.0020189400000000 ] - [ -0.0030059200000000, -0.0020036700000000, 0.0028659700000000 ] - [ 0.0024494000000000, -0.0047775200000000, 0.0019228400000000 ] - [ -0.0073985600000000, 0.0008979200000000, 0.0018107800000000 ] - [ -0.0043227100000000, -0.0025698500000000, 0.0020189400000000 ] - [ 0.0002560300000000, -0.0006195600000000, -0.0021689400000000 ] - [ -0.0028350800000000, -0.0040697300000000, -0.0019666900000000 ] - [ 0.0101573300000000, -0.0004808500000000, -0.0011240400000000 ] - [ 0.0047082700000000, -0.0032760800000000, -0.0020620900000000 ] - [ -0.0101573300000000, -0.0004808500000000, -0.0011240400000000 ] - [ -0.0047082700000000, -0.0032760800000000, -0.0020620900000000 ] - [ -0.0002560300000000, -0.0006195600000000, -0.0021689400000000 ] - [ 0.0028350800000000, -0.0040697300000000, -0.0019666900000000 ] - [ 0.0000000000000000, -0.2596601100000000, 0.0199276200000000 ] - [ 0.0000000000000000, 0.0178871200000000, 0.0004512600000000 ] - [ 0.0000000000000000, -0.0467220500000000, -0.0417927500000000 ] - [ 0.0000000000000000, 0.0143913200000000, 0.0002038600000000 ] - [ 0.0000000000000000, 0.0086093800000000, -0.0002569300000000 ] - [ 0.0000000000000000, 0.0085898800000000, -0.0002485700000000 ] - [ 0.0000000000000000, 0.0053807200000000, 0.0003470400000000 ] - [ 0.0000000000000000, 0.0053557600000000, 0.0003503200000000 ] - [ 0.0208249400000000, -0.0097279800000000, -0.0219705700000000 ] - [ -0.0020849700000000, 0.0088590500000000, 0.0003670500000000 ] - [ 0.0209710100000000, -0.0097151900000000, -0.0220366000000000 ] - [ -0.0020248600000000, 0.0089436500000000, 0.0003661300000000 ] - [ 0.0000000000000000, 0.0032160300000000, 0.0007001900000000 ] - [ 0.0000000000000000, 0.0032113700000000, 0.0007092600000000 ] - [ 0.0000000000000000, 0.0369812900000000, -0.0026455100000000 ] - [ 0.0000000000000000, 0.0374152700000000, -0.0026652400000000 ] - [ -0.0209710100000000, -0.0097151900000000, -0.0220366000000000 ] - [ 0.0020248600000000, 0.0089436500000000, 0.0003661300000000 ] - [ -0.0208249400000000, -0.0097279800000000, -0.0219705700000000 ] - [ 0.0020849700000000, 0.0088590500000000, 0.0003670500000000 ] - [ 0.0188896000000000, 0.0002361400000000, 0.0175536800000000 ] - [ -0.0024180300000000, 0.0077907500000000, -0.0005726300000000 ] - [ 0.0188675100000000, 0.0003583300000000, 0.0175138900000000 ] - [ -0.0023863800000000, 0.0078814600000000, -0.0005741700000000 ] - [ 0.0000000000000000, -0.0083992100000000, 0.0014490100000000 ] - [ 0.0000000000000000, 0.0062457100000000, -0.0001160800000000 ] - [ 0.0000000000000000, -0.0110565800000000, -0.0013563700000000 ] - [ 0.0000000000000000, 0.0066712500000000, 0.0000638700000000 ] - [ -0.0188675100000000, 0.0003583300000000, 0.0175138900000000 ] - [ 0.0023863800000000, 0.0078814600000000, -0.0005741700000000 ] - [ -0.0188896000000000, 0.0002361400000000, 0.0175536800000000 ] - [ 0.0024180300000000, 0.0077907500000000, -0.0005726300000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0255953700000000, 0.0243811900000000 ] - [ 0.0000000000000000, -0.0005271500000000, -0.0000000500000000 ] - [ 0.0000000000000000, -0.0230296600000000, 0.0183926400000000 ] - [ 0.0000000000000000, 0.0002578100000000, -0.0000032200000000 ] - [ 0.0005992000000000, -0.0012433000000000, -0.0002940100000000 ] - [ -0.0013951300000000, -0.0004608400000000, 0.0000032400000000 ] - [ 0.0038081500000000, 0.0000013600000000, -0.0002990100000000 ] - [ 0.0018141600000000, 0.0007779100000000, 0.0000039600000000 ] - [ -0.0005992000000000, -0.0012433000000000, -0.0002940100000000 ] - [ 0.0013951300000000, -0.0004608400000000, 0.0000032400000000 ] - [ -0.0038081500000000, 0.0000013600000000, -0.0002990100000000 ] - [ -0.0018141600000000, 0.0007779100000000, 0.0000039600000000 ] - [ -0.0063839000000000, 0.0058921300000000, 0.0170740100000000 ] - [ -0.0037329600000000, -0.0010707200000000, 0.0023113100000000 ] - [ 0.0013343700000000, -0.0021455800000000, -0.0146710500000000 ] - [ 0.0035322900000000, 0.0008859900000000, 0.0016864900000000 ] - [ 0.0063839000000000, 0.0058921300000000, 0.0170740100000000 ] - [ 0.0037329600000000, -0.0010707200000000, 0.0023113100000000 ] - [ -0.0013343700000000, -0.0021455800000000, -0.0146710500000000 ] - [ -0.0035322900000000, 0.0008859900000000, 0.0016864900000000 ] - [ -0.0058674300000000, -0.0036120400000000, -0.0186435500000000 ] - [ -0.0036140200000000, -0.0006233900000000, -0.0023025600000000 ] - [ 0.0002176600000000, 0.0079584800000000, 0.0133355200000000 ] - [ 0.0034218000000000, 0.0004383200000000, -0.0016799900000000 ] - [ -0.0002176600000000, 0.0079584800000000, 0.0133355200000000 ] - [ -0.0034218000000000, 0.0004383200000000, -0.0016799900000000 ] - [ 0.0058674300000000, -0.0036120400000000, -0.0186435500000000 ] - [ 0.0036140200000000, -0.0006233900000000, -0.0023025600000000 ] - [ 0.0000000000000000, -0.0005832400000000, -0.0002175600000000 ] - [ 0.0000000000000000, -0.0004029500000000, -0.0000122500000000 ] - [ 0.0000000000000000, 0.0001969600000000, -0.0002119900000000 ] - [ 0.0000000000000000, 0.0003811900000000, -0.0000109700000000 ] - [ -0.0020024200000000, 0.0027321500000000, 0.0007402700000000 ] - [ -0.0016880200000000, -0.0019304700000000, -0.0008996400000000 ] - [ 0.0012094700000000, 0.0039569700000000, 0.0007229000000000 ] - [ 0.0015162400000000, -0.0006956700000000, -0.0009097400000000 ] - [ 0.0020024200000000, 0.0027321500000000, 0.0007402700000000 ] - [ 0.0016880200000000, -0.0019304700000000, -0.0008996400000000 ] - [ -0.0012094700000000, 0.0039569700000000, 0.0007229000000000 ] - [ -0.0015162400000000, -0.0006956700000000, -0.0009097400000000 ] - [ -0.0037345500000000, -0.0006643600000000, 0.0036922200000000 ] - [ -0.0036255600000000, -0.0007614800000000, 0.0022337200000000 ] - [ 0.0032460800000000, 0.0011297600000000, 0.0000809000000000 ] - [ 0.0035397700000000, 0.0007652000000000, 0.0017302400000000 ] - [ 0.0037345500000000, -0.0006643600000000, 0.0036922200000000 ] - [ 0.0036255600000000, -0.0007614800000000, 0.0022337200000000 ] - [ -0.0032460800000000, 0.0011297600000000, 0.0000809000000000 ] - [ -0.0035397700000000, 0.0007652000000000, 0.0017302400000000 ] - [ -0.0038988300000000, -0.0003848800000000, -0.0039003700000000 ] - [ -0.0036114900000000, -0.0007393200000000, -0.0022561000000000 ] - [ 0.0034340600000000, 0.0008393400000000, -0.0003108900000000 ] - [ 0.0035231700000000, 0.0007482400000000, -0.0017511900000000 ] - [ -0.0034340600000000, 0.0008393400000000, -0.0003108900000000 ] - [ -0.0035231700000000, 0.0007482400000000, -0.0017511900000000 ] - [ 0.0038988300000000, -0.0003848800000000, -0.0039003700000000 ] - [ 0.0036114900000000, -0.0007393200000000, -0.0022561000000000 ] - [ 0.0000000000000000, 0.0199899700000000, -0.2190954400000000 ] - [ 0.0000000000000000, 0.0004515500000000, -0.0001598000000000 ] - [ 0.0000000000000000, 0.0417936500000000, 0.1738445900000000 ] - [ 0.0000000000000000, -0.0002041100000000, 0.0002923200000000 ] - [ 0.0000000000000000, -0.0002572500000000, -0.0004153700000000 ] - [ 0.0000000000000000, -0.0002443400000000, -0.0004127900000000 ] - [ 0.0000000000000000, -0.0003464900000000, 0.0004710300000000 ] - [ 0.0000000000000000, -0.0003476700000000, 0.0004770200000000 ] - [ -0.0212749200000000, -0.0118071800000000, 0.0005205200000000 ] - [ -0.0003441400000000, 0.0005220600000000, 0.0000407800000000 ] - [ -0.0209346200000000, -0.0116118600000000, 0.0004928700000000 ] - [ -0.0002919900000000, 0.0006081700000000, 0.0000408300000000 ] - [ 0.0000000000000000, -0.0017649700000000, 0.0047304000000000 ] - [ 0.0000000000000000, -0.0017348400000000, 0.0047088900000000 ] - [ 0.0000000000000000, 0.0017956800000000, -0.0062929100000000 ] - [ 0.0000000000000000, 0.0017332500000000, -0.0062745900000000 ] - [ 0.0209346200000000, -0.0116118600000000, 0.0004928700000000 ] - [ 0.0002919900000000, 0.0006081700000000, 0.0000408300000000 ] - [ 0.0212749200000000, -0.0118071800000000, 0.0005205200000000 ] - [ 0.0003441400000000, 0.0005220600000000, 0.0000407800000000 ] - [ 0.0050249500000000, 0.0031437100000000, 0.0031262700000000 ] - [ 0.0005039900000000, -0.0007644700000000, -0.0000667900000000 ] - [ 0.0051192800000000, 0.0032467500000000, 0.0031448800000000 ] - [ 0.0005587800000000, -0.0006767900000000, -0.0000664000000000 ] - [ 0.0000000000000000, -0.0001324300000000, 0.0026377300000000 ] - [ 0.0000000000000000, 0.0000011300000000, 0.0002873300000000 ] - [ 0.0000000000000000, -0.0003401500000000, -0.0026858100000000 ] - [ 0.0000000000000000, 0.0000011200000000, -0.0002896500000000 ] - [ -0.0051192800000000, 0.0032467500000000, 0.0031448800000000 ] - [ -0.0005587800000000, -0.0006767900000000, -0.0000664000000000 ] - [ -0.0050249500000000, 0.0031437100000000, 0.0031262700000000 ] - [ -0.0005039900000000, -0.0007644700000000, -0.0000667900000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0036286500000000, -0.0066038900000000, 0.0000000000000000 ] - [ -0.0001045300000000, 0.0000117100000000, 0.0000000000000000 ] - [ -0.0014886000000000, -0.0031522100000000, 0.0000000000000000 ] - [ -0.0002300000000000, 0.0005645100000000, 0.0000000000000000 ] - [ 0.0228745300000000, -0.0135186600000000, 0.0000000000000000 ] - [ 0.0000408900000000, 0.0003715200000000, 0.0000000000000000 ] - [ -0.0044187200000000, 0.0010091000000000, 0.0000000000000000 ] - [ 0.0006252000000000, -0.0000706900000000, 0.0000000000000000 ] - [ -0.0068811700000000, 0.0002837700000000, 0.0000000000000000 ] - [ 0.0005419400000000, -0.0012081900000000, 0.0000000000000000 ] - [ 0.0037756600000000, 0.0024146200000000, 0.0000000000000000 ] - [ -0.0004216500000000, 0.0001171100000000, 0.0000000000000000 ] - [ 0.0022756500000000, -0.0079084900000000, 0.0022058800000000 ] - [ -0.0029652800000000, 0.0020281700000000, 0.0031138900000000 ] - [ -0.0029485000000000, 0.0025273600000000, -0.0001910400000000 ] - [ 0.0027217100000000, 0.0010344100000000, 0.0018741700000000 ] - [ -0.0015316800000000, -0.0059449400000000, 0.0025344900000000 ] - [ 0.0017284700000000, 0.0004189200000000, 0.0020200800000000 ] - [ 0.0076764300000000, -0.0009626200000000, 0.0012597900000000 ] - [ -0.0028762300000000, 0.0011586200000000, 0.0019325300000000 ] - [ 0.0022756500000000, -0.0079084900000000, -0.0022058800000000 ] - [ -0.0029652800000000, 0.0020281700000000, -0.0031138900000000 ] - [ -0.0029485000000000, 0.0025273600000000, 0.0001910400000000 ] - [ 0.0027217100000000, 0.0010344100000000, -0.0018741700000000 ] - [ 0.0076764300000000, -0.0009626200000000, -0.0012597900000000 ] - [ -0.0028762300000000, 0.0011586200000000, -0.0019325300000000 ] - [ -0.0015316800000000, -0.0059449400000000, -0.0025344900000000 ] - [ 0.0017284700000000, 0.0004189200000000, -0.0020200800000000 ] - [ -0.0010024200000000, 0.0006484200000000, 0.0000000000000000 ] - [ -0.0023481700000000, -0.0041199500000000, 0.0000000000000000 ] - [ -0.0023715800000000, -0.0005878200000000, 0.0000000000000000 ] - [ -0.0003093100000000, 0.0009010200000000, 0.0000000000000000 ] - [ -0.0086454500000000, 0.0015030700000000, 0.0000000000000000 ] - [ -0.0026953400000000, -0.0015133600000000, 0.0000000000000000 ] - [ 0.0027975600000000, -0.0005111900000000, 0.0000000000000000 ] - [ 0.0066620700000000, 0.0026263700000000, 0.0000000000000000 ] - [ 0.0144068800000000, -0.0046891000000000, 0.0000000000000000 ] - [ 0.0050440800000000, 0.0003987900000000, 0.0000000000000000 ] - [ -0.0026394100000000, -0.0005932800000000, 0.0000000000000000 ] - [ -0.0065687500000000, 0.0020846600000000, 0.0000000000000000 ] - [ -0.0106108500000000, 0.0002680700000000, 0.0021520100000000 ] - [ -0.0046171200000000, -0.0001924400000000, 0.0020211300000000 ] - [ 0.0042116900000000, 0.0036176000000000, 0.0041328200000000 ] - [ 0.0071382900000000, -0.0047661700000000, 0.0020515400000000 ] - [ 0.0106473500000000, -0.0076693700000000, 0.0013811300000000 ] - [ 0.0041741300000000, -0.0001247700000000, 0.0020113900000000 ] - [ -0.0059679000000000, 0.0016723600000000, 0.0023912000000000 ] - [ -0.0087027400000000, -0.0041557200000000, 0.0025433900000000 ] - [ -0.0106108500000000, 0.0002680700000000, -0.0021520100000000 ] - [ -0.0046171200000000, -0.0001924400000000, -0.0020211300000000 ] - [ 0.0042116900000000, 0.0036176000000000, -0.0041328200000000 ] - [ 0.0071382900000000, -0.0047661700000000, -0.0020515400000000 ] - [ -0.0059679000000000, 0.0016723600000000, -0.0023912000000000 ] - [ -0.0087027400000000, -0.0041557200000000, -0.0025433900000000 ] - [ 0.0106473500000000, -0.0076693700000000, -0.0013811300000000 ] - [ 0.0041741300000000, -0.0001247700000000, -0.0020113900000000 ] - [ 0.0182237900000000, 0.0209556400000000, -0.0212577400000000 ] - [ 0.0010636900000000, -0.0020465100000000, -0.0003188200000000 ] - [ 0.0182237900000000, 0.0209556400000000, 0.0212577400000000 ] - [ 0.0010636900000000, -0.0020465100000000, 0.0003188200000000 ] - [ 0.0168073100000000, 0.0188466400000000, 0.0050587000000000 ] - [ 0.0017886300000000, -0.0023987500000000, 0.0005375800000000 ] - [ 0.0168073100000000, 0.0188466400000000, -0.0050587000000000 ] - [ 0.0017886300000000, -0.0023987500000000, -0.0005375800000000 ] - [ -0.1246247300000000, 0.0374129000000000, 0.0000000000000000 ] - [ -0.0016507800000000, -0.0006295600000000, 0.0000000000000000 ] - [ 0.0066096200000000, 0.0001602900000000, 0.0000000000000000 ] - [ 0.0050441300000000, -0.0005404900000000, 0.0000000000000000 ] - [ 0.0105903600000000, -0.0112905500000000, 0.0122178400000000 ] - [ -0.0002782400000000, 0.0028541200000000, -0.0004856400000000 ] - [ 0.0105903600000000, -0.0112905500000000, -0.0122178400000000 ] - [ -0.0002782400000000, 0.0028541200000000, 0.0004856400000000 ] - [ -0.0090680000000000, 0.0008518400000000, 0.0000000000000000 ] - [ -0.0054889400000000, -0.0008966600000000, 0.0000000000000000 ] - [ 0.0151839300000000, -0.0000112800000000, 0.0000000000000000 ] - [ 0.0020859500000000, 0.0005370100000000, 0.0000000000000000 ] - [ 0.0066005800000000, -0.0005277100000000, 0.0000000000000000 ] - [ 0.0066085900000000, -0.0010758600000000, 0.0000000000000000 ] - [ -0.0229190000000000, -0.0007179100000000, 0.0000000000000000 ] - [ -0.0022024900000000, 0.0003611900000000, 0.0000000000000000 ] - [ 0.0158184800000000, -0.0077874300000000, -0.0145348100000000 ] - [ -0.0002329200000000, 0.0018501300000000, 0.0002747900000000 ] - [ 0.0158184800000000, -0.0077874300000000, 0.0145348100000000 ] - [ -0.0002329200000000, 0.0018501300000000, -0.0002747900000000 ] - [ 0.0096716400000000, -0.0003019600000000, 0.0000000000000000 ] - [ 0.0022075000000000, 0.0007844200000000, 0.0000000000000000 ] - [ -0.0146761900000000, -0.0134332000000000, 0.0000000000000000 ] - [ -0.0146659200000000, -0.0023079100000000, 0.0000000000000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0041999600000000, 0.0059573400000000, 0.0000000000000000 ] - [ 0.0001050100000000, -0.0007974400000000, 0.0000000000000000 ] - [ 0.0015093000000000, 0.0039512500000000, 0.0000000000000000 ] - [ 0.0002315900000000, 0.0002189500000000, 0.0000000000000000 ] - [ -0.0268870500000000, 0.0133009200000000, 0.0000000000000000 ] - [ -0.0032585800000000, -0.0016218400000000, 0.0000000000000000 ] - [ 0.0076430200000000, 0.0002327100000000, 0.0000000000000000 ] - [ 0.0025806700000000, 0.0013103600000000, 0.0000000000000000 ] - [ 0.0101270800000000, -0.0015405900000000, 0.0000000000000000 ] - [ 0.0026629700000000, -0.0000267100000000, 0.0000000000000000 ] - [ -0.0070163500000000, -0.0011738600000000, 0.0000000000000000 ] - [ -0.0027931500000000, 0.0011221200000000, 0.0000000000000000 ] - [ -0.0093904000000000, 0.0064020900000000, 0.0017751300000000 ] - [ -0.0041703300000000, -0.0035559000000000, 0.0008584600000000 ] - [ 0.0101060700000000, -0.0010231000000000, 0.0041532400000000 ] - [ 0.0044230100000000, 0.0004780200000000, 0.0021093000000000 ] - [ 0.0086972900000000, 0.0044501400000000, 0.0014591300000000 ] - [ 0.0054178500000000, -0.0019317400000000, 0.0019656900000000 ] - [ -0.0145288600000000, 0.0025723200000000, 0.0030111500000000 ] - [ -0.0042686800000000, 0.0003553100000000, 0.0020511600000000 ] - [ -0.0093904000000000, 0.0064020900000000, -0.0017751300000000 ] - [ -0.0041703300000000, -0.0035559000000000, -0.0008584600000000 ] - [ 0.0101060700000000, -0.0010231000000000, -0.0041532400000000 ] - [ 0.0044230100000000, 0.0004780200000000, -0.0021093000000000 ] - [ -0.0145288600000000, 0.0025723200000000, -0.0030111500000000 ] - [ -0.0042686800000000, 0.0003553100000000, -0.0020511600000000 ] - [ 0.0086972900000000, 0.0044501400000000, -0.0014591300000000 ] - [ 0.0054178500000000, -0.0019317400000000, -0.0019656900000000 ] - [ 0.0009974500000000, -0.0014367100000000, 0.0000000000000000 ] - [ 0.0023533800000000, 0.0033467500000000, 0.0000000000000000 ] - [ 0.0023528500000000, 0.0013695100000000, 0.0000000000000000 ] - [ 0.0003063000000000, -0.0001210100000000, 0.0000000000000000 ] - [ 0.0054472300000000, -0.0027167300000000, 0.0000000000000000 ] - [ -0.0005087400000000, 0.0002710300000000, 0.0000000000000000 ] - [ 0.0004040800000000, 0.0017528500000000, 0.0000000000000000 ] - [ -0.0034563200000000, -0.0013854800000000, 0.0000000000000000 ] - [ -0.0109754700000000, 0.0029218400000000, 0.0000000000000000 ] - [ -0.0018451500000000, -0.0016373500000000, 0.0000000000000000 ] - [ -0.0005657400000000, 0.0018332600000000, 0.0000000000000000 ] - [ 0.0033736000000000, -0.0008397500000000, 0.0000000000000000 ] - [ 0.0034778100000000, -0.0017635200000000, 0.0018424000000000 ] - [ -0.0025283000000000, -0.0013199700000000, 0.0019619700000000 ] - [ 0.0029246900000000, -0.0021147200000000, -0.0001524000000000 ] - [ -0.0000129400000000, 0.0063029100000000, 0.0019305100000000 ] - [ -0.0039669000000000, 0.0059736800000000, 0.0020998800000000 ] - [ 0.0029615600000000, -0.0013928500000000, 0.0019720800000000 ] - [ -0.0011763900000000, -0.0001669500000000, 0.0015917300000000 ] - [ 0.0015592500000000, 0.0056759200000000, 0.0014452400000000 ] - [ 0.0034778100000000, -0.0017635200000000, -0.0018424000000000 ] - [ -0.0025283000000000, -0.0013199700000000, -0.0019619700000000 ] - [ 0.0029246900000000, -0.0021147200000000, 0.0001524000000000 ] - [ -0.0000129400000000, 0.0063029100000000, -0.0019305100000000 ] - [ -0.0011763900000000, -0.0001669500000000, -0.0015917300000000 ] - [ 0.0015592500000000, 0.0056759200000000, -0.0014452400000000 ] - [ -0.0039669000000000, 0.0059736800000000, -0.0020998800000000 ] - [ 0.0029615600000000, -0.0013928500000000, -0.0019720800000000 ] - [ -0.0182142200000000, -0.0208454700000000, 0.0209569600000000 ] - [ -0.0010764900000000, 0.0020604700000000, 0.0003221100000000 ] - [ -0.0182142200000000, -0.0208454700000000, -0.0209569600000000 ] - [ -0.0010764900000000, 0.0020604700000000, -0.0003221100000000 ] - [ -0.0168362100000000, -0.0189139500000000, -0.0050949400000000 ] - [ -0.0017884200000000, 0.0024118600000000, -0.0005379800000000 ] - [ -0.0168362100000000, -0.0189139500000000, 0.0050949400000000 ] - [ -0.0017884200000000, 0.0024118600000000, 0.0005379800000000 ] - [ 0.1249660400000000, -0.0383058600000000, 0.0000000000000000 ] - [ 0.0016002000000000, 0.0005554800000000, 0.0000000000000000 ] - [ -0.0065790900000000, -0.0000745100000000, 0.0000000000000000 ] - [ -0.0050017300000000, 0.0006267400000000, 0.0000000000000000 ] - [ -0.0105965700000000, 0.0112126000000000, -0.0121818600000000 ] - [ 0.0002765700000000, -0.0028577600000000, 0.0004903500000000 ] - [ -0.0105965700000000, 0.0112126000000000, 0.0121818600000000 ] - [ 0.0002765700000000, -0.0028577600000000, -0.0004903500000000 ] - [ 0.0090394800000000, -0.0007735300000000, 0.0000000000000000 ] - [ 0.0054485900000000, 0.0009907900000000, 0.0000000000000000 ] - [ -0.0151187000000000, -0.0000769500000000, 0.0000000000000000 ] - [ -0.0020357900000000, -0.0006231700000000, 0.0000000000000000 ] - [ -0.0066805300000000, 0.0004529600000000, 0.0000000000000000 ] - [ -0.0066692500000000, 0.0009827000000000, 0.0000000000000000 ] - [ 0.0230329800000000, 0.0008157800000000, 0.0000000000000000 ] - [ 0.0022584000000000, -0.0002775600000000, 0.0000000000000000 ] - [ -0.0159375600000000, 0.0078828000000000, 0.0146826800000000 ] - [ 0.0002257500000000, -0.0018465500000000, -0.0002791600000000 ] - [ -0.0159375600000000, 0.0078828000000000, -0.0146826800000000 ] - [ 0.0002257500000000, -0.0018465500000000, 0.0002791600000000 ] - [ -0.0097400500000000, 0.0003876300000000, 0.0000000000000000 ] - [ -0.0022575500000000, -0.0006938600000000, 0.0000000000000000 ] - [ 0.0147928800000000, 0.0132870600000000, 0.0000000000000000 ] - [ 0.0148010200000000, 0.0023436200000000, 0.0000000000000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0024712500000000, 0.0048790800000000, 0.0000000000000000 ] - [ 0.0002797000000000, -0.0022235300000000, 0.0000000000000000 ] - [ -0.0012075300000000, 0.0018714000000000, 0.0000000000000000 ] - [ 0.0004971500000000, -0.0010124900000000, 0.0000000000000000 ] - [ -0.0159361700000000, 0.0177391600000000, 0.0000000000000000 ] - [ -0.0035972500000000, -0.0072819600000000, 0.0000000000000000 ] - [ 0.0047062500000000, 0.0036469100000000, 0.0000000000000000 ] - [ 0.0014339300000000, -0.0017770300000000, 0.0000000000000000 ] - [ 0.0067285400000000, 0.0010559700000000, 0.0000000000000000 ] - [ 0.0012495900000000, -0.0029710100000000, 0.0000000000000000 ] - [ -0.0026058200000000, 0.0058815900000000, 0.0000000000000000 ] - [ -0.0018116000000000, -0.0024969600000000, 0.0000000000000000 ] - [ -0.0116062200000000, -0.0032796700000000, 0.0089137900000000 ] - [ -0.0004574700000000, -0.0064288500000000, -0.0008320400000000 ] - [ 0.0005264800000000, 0.0065539000000000, 0.0013374200000000 ] - [ 0.0052914500000000, -0.0026619600000000, 0.0022325500000000 ] - [ 0.0025127100000000, -0.0002656100000000, 0.0024256900000000 ] - [ 0.0035705300000000, -0.0030690300000000, 0.0017530900000000 ] - [ -0.0017711500000000, 0.0139133600000000, 0.0001613000000000 ] - [ -0.0049746700000000, -0.0028204900000000, 0.0022203700000000 ] - [ -0.0116062200000000, -0.0032796700000000, -0.0089137900000000 ] - [ -0.0004574700000000, -0.0064288500000000, 0.0008320400000000 ] - [ 0.0005264800000000, 0.0065539000000000, -0.0013374200000000 ] - [ 0.0052914500000000, -0.0026619600000000, -0.0022325500000000 ] - [ -0.0017711500000000, 0.0139133600000000, -0.0001613000000000 ] - [ -0.0049746700000000, -0.0028204900000000, -0.0022203700000000 ] - [ 0.0025127100000000, -0.0002656100000000, -0.0024256900000000 ] - [ 0.0035705300000000, -0.0030690300000000, -0.0017530900000000 ] - [ 0.0016432500000000, -0.0027367600000000, 0.0000000000000000 ] - [ -0.0030271000000000, -0.0001455000000000, 0.0000000000000000 ] - [ -0.0012273500000000, 0.0014066100000000, 0.0000000000000000 ] - [ 0.0004910700000000, -0.0013075100000000, 0.0000000000000000 ] - [ 0.0049048400000000, 0.0022219600000000, 0.0000000000000000 ] - [ -0.0022373400000000, -0.0028906300000000, 0.0000000000000000 ] - [ 0.0015098500000000, -0.0025699500000000, 0.0000000000000000 ] - [ -0.0001320400000000, 0.0016850300000000, 0.0000000000000000 ] - [ -0.0147498400000000, 0.0340830600000000, 0.0000000000000000 ] - [ -0.0008924700000000, -0.0063315100000000, 0.0000000000000000 ] - [ -0.0023645200000000, -0.0010555700000000, 0.0000000000000000 ] - [ 0.0024306600000000, 0.0016798400000000, 0.0000000000000000 ] - [ -0.0069893800000000, 0.0039030200000000, 0.0021752400000000 ] - [ -0.0017637500000000, -0.0039430600000000, 0.0018875400000000 ] - [ 0.0066938200000000, -0.0035841500000000, -0.0002904700000000 ] - [ 0.0010354400000000, 0.0001816700000000, 0.0041696100000000 ] - [ 0.0051272200000000, 0.0108493800000000, 0.0063037200000000 ] - [ 0.0024862000000000, -0.0040705100000000, 0.0018031800000000 ] - [ -0.0032596200000000, -0.0005281300000000, 0.0017936700000000 ] - [ -0.0049217500000000, -0.0001899700000000, 0.0021923600000000 ] - [ -0.0069893800000000, 0.0039030200000000, -0.0021752400000000 ] - [ -0.0017637500000000, -0.0039430600000000, -0.0018875400000000 ] - [ 0.0066938200000000, -0.0035841500000000, 0.0002904700000000 ] - [ 0.0010354400000000, 0.0001816700000000, -0.0041696100000000 ] - [ -0.0032596200000000, -0.0005281300000000, -0.0017936700000000 ] - [ -0.0049217500000000, -0.0001899700000000, -0.0021923600000000 ] - [ 0.0051272200000000, 0.0108493800000000, -0.0063037200000000 ] - [ 0.0024862000000000, -0.0040705100000000, -0.0018031800000000 ] - [ 0.0150143800000000, -0.0098279500000000, -0.0117157700000000 ] - [ -0.0023633200000000, 0.0088994500000000, 0.0005642400000000 ] - [ 0.0150143800000000, -0.0098279500000000, 0.0117157700000000 ] - [ -0.0023633200000000, 0.0088994500000000, -0.0005642400000000 ] - [ 0.0103491200000000, 0.0003864600000000, 0.0031907700000000 ] - [ -0.0028926400000000, 0.0078257700000000, -0.0007184200000000 ] - [ 0.0103491200000000, 0.0003864600000000, -0.0031907700000000 ] - [ -0.0028926400000000, 0.0078257700000000, 0.0007184200000000 ] - [ 0.0377731000000000, -0.1373757800000000, 0.0000000000000000 ] - [ -0.0006153300000000, 0.0061314700000000, 0.0000000000000000 ] - [ 0.0001354500000000, 0.0001796200000000, 0.0000000000000000 ] - [ -0.0005538700000000, 0.0021156500000000, 0.0000000000000000 ] - [ -0.0142834100000000, 0.0008459700000000, -0.0157831100000000 ] - [ 0.0018989900000000, 0.0045721900000000, 0.0005340400000000 ] - [ -0.0142834100000000, 0.0008459700000000, 0.0157831100000000 ] - [ 0.0018989900000000, 0.0045721900000000, -0.0005340400000000 ] - [ -0.0008311400000000, 0.0012781200000000, 0.0000000000000000 ] - [ 0.0009077400000000, 0.0034341500000000, 0.0000000000000000 ] - [ -0.0000190300000000, -0.0078505800000000, 0.0000000000000000 ] - [ -0.0005454300000000, 0.0037070900000000, 0.0000000000000000 ] - [ -0.0010643300000000, 0.0016957600000000, 0.0000000000000000 ] - [ -0.0005019200000000, 0.0017185200000000, 0.0000000000000000 ] - [ -0.0007388500000000, -0.0102268000000000, 0.0000000000000000 ] - [ 0.0003437200000000, 0.0046987200000000, 0.0000000000000000 ] - [ -0.0116926700000000, -0.0059077000000000, 0.0124998100000000 ] - [ 0.0009154900000000, 0.0038381700000000, -0.0008404000000000 ] - [ -0.0116926700000000, -0.0059077000000000, -0.0124998100000000 ] - [ 0.0009154900000000, 0.0038381700000000, 0.0008404000000000 ] - [ 0.0003227400000000, -0.0056698700000000, 0.0000000000000000 ] - [ -0.0007603400000000, 0.0034692300000000, 0.0000000000000000 ] - [ 0.0023447900000000, 0.0306389900000000, 0.0000000000000000 ] - [ 0.0132965600000000, 0.0303210000000000, 0.0000000000000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0026043600000000, -0.0055965000000000, 0.0000000000000000 ] - [ -0.0002855200000000, 0.0014427200000000, 0.0000000000000000 ] - [ 0.0012157200000000, -0.0010460400000000, 0.0000000000000000 ] - [ -0.0005021400000000, 0.0018021700000000, 0.0000000000000000 ] - [ 0.0116880600000000, -0.0180832900000000, 0.0000000000000000 ] - [ 0.0004291900000000, 0.0060876900000000, 0.0000000000000000 ] - [ -0.0014928500000000, -0.0023947400000000, 0.0000000000000000 ] - [ 0.0017765500000000, 0.0030173900000000, 0.0000000000000000 ] - [ -0.0035114400000000, -0.0022839500000000, 0.0000000000000000 ] - [ 0.0019638900000000, 0.0017294700000000, 0.0000000000000000 ] - [ -0.0006068900000000, -0.0045990200000000, 0.0000000000000000 ] - [ -0.0013895700000000, 0.0037380800000000, 0.0000000000000000 ] - [ 0.0043692700000000, 0.0017771000000000, -0.0048574900000000 ] - [ -0.0067164600000000, 0.0049537000000000, 0.0048463800000000 ] - [ 0.0066444600000000, -0.0050568500000000, 0.0026493600000000 ] - [ 0.0018517100000000, 0.0041763300000000, 0.0017523200000000 ] - [ 0.0046593600000000, -0.0011966800000000, 0.0015596000000000 ] - [ 0.0035631000000000, 0.0015580400000000, 0.0022312000000000 ] - [ -0.0053317800000000, -0.0123567400000000, 0.0038027900000000 ] - [ -0.0021770500000000, 0.0043341300000000, 0.0017632500000000 ] - [ 0.0043692700000000, 0.0017771000000000, 0.0048574900000000 ] - [ -0.0067164600000000, 0.0049537000000000, -0.0048463800000000 ] - [ 0.0066444600000000, -0.0050568500000000, -0.0026493600000000 ] - [ 0.0018517100000000, 0.0041763300000000, -0.0017523200000000 ] - [ -0.0053317800000000, -0.0123567400000000, -0.0038027900000000 ] - [ -0.0021770500000000, 0.0043341300000000, -0.0017632500000000 ] - [ 0.0046593600000000, -0.0011966800000000, -0.0015596000000000 ] - [ 0.0035631000000000, 0.0015580400000000, -0.0022312000000000 ] - [ -0.0016293800000000, 0.0019568800000000, 0.0000000000000000 ] - [ 0.0030513300000000, -0.0006688600000000, 0.0000000000000000 ] - [ 0.0012116100000000, -0.0006484000000000, 0.0000000000000000 ] - [ -0.0004864000000000, 0.0020956900000000, 0.0000000000000000 ] - [ -0.0081470500000000, -0.0034720500000000, 0.0000000000000000 ] - [ -0.0009758700000000, 0.0016624100000000, 0.0000000000000000 ] - [ 0.0016947400000000, 0.0038204500000000, 0.0000000000000000 ] - [ 0.0033590700000000, -0.0004787600000000, 0.0000000000000000 ] - [ 0.0192743600000000, -0.0372781400000000, 0.0000000000000000 ] - [ 0.0040783800000000, 0.0050837400000000, 0.0000000000000000 ] - [ -0.0008473900000000, 0.0023151900000000, 0.0000000000000000 ] - [ -0.0056541800000000, -0.0004479600000000, 0.0000000000000000 ] - [ -0.0001718900000000, -0.0054124800000000, 0.0018120300000000 ] - [ -0.0053829000000000, 0.0024450900000000, 0.0020961500000000 ] - [ 0.0004724800000000, 0.0050869700000000, 0.0042587900000000 ] - [ 0.0061571400000000, 0.0012842900000000, -0.0002085900000000 ] - [ 0.0018146800000000, -0.0123925000000000, -0.0024909900000000 ] - [ 0.0046678300000000, 0.0025711100000000, 0.0021831700000000 ] - [ -0.0038740000000000, 0.0020563100000000, 0.0021905200000000 ] - [ -0.0022518400000000, 0.0016663500000000, 0.0017951300000000 ] - [ -0.0001718900000000, -0.0054124800000000, -0.0018120300000000 ] - [ -0.0053829000000000, 0.0024450900000000, -0.0020961500000000 ] - [ 0.0004724800000000, 0.0050869700000000, -0.0042587900000000 ] - [ 0.0061571400000000, 0.0012842900000000, 0.0002085900000000 ] - [ -0.0038740000000000, 0.0020563100000000, -0.0021905200000000 ] - [ -0.0022518400000000, 0.0016663500000000, -0.0017951300000000 ] - [ 0.0018146800000000, -0.0123925000000000, 0.0024909900000000 ] - [ 0.0046678300000000, 0.0025711100000000, -0.0021831700000000 ] - [ -0.0150285300000000, 0.0096237800000000, 0.0116995400000000 ] - [ 0.0023946200000000, -0.0089070800000000, -0.0005678100000000 ] - [ -0.0150285300000000, 0.0096237800000000, -0.0116995400000000 ] - [ 0.0023946200000000, -0.0089070800000000, 0.0005678100000000 ] - [ -0.0102880000000000, -0.0002165900000000, -0.0032002100000000 ] - [ 0.0028726500000000, -0.0078345300000000, 0.0007179200000000 ] - [ -0.0102880000000000, -0.0002165900000000, 0.0032002100000000 ] - [ 0.0028726500000000, -0.0078345300000000, -0.0007179200000000 ] - [ -0.0379557000000000, 0.1381269700000000, 0.0000000000000000 ] - [ 0.0005690300000000, -0.0062144000000000, 0.0000000000000000 ] - [ -0.0000990100000000, -0.0001076800000000, 0.0000000000000000 ] - [ 0.0006178000000000, -0.0020076800000000, 0.0000000000000000 ] - [ 0.0143993600000000, -0.0008061400000000, 0.0159056800000000 ] - [ -0.0018841300000000, -0.0045736500000000, -0.0005152700000000 ] - [ 0.0143993600000000, -0.0008061400000000, -0.0159056800000000 ] - [ -0.0018841300000000, -0.0045736500000000, 0.0005152700000000 ] - [ 0.0007850500000000, -0.0012236600000000, 0.0000000000000000 ] - [ -0.0009771500000000, -0.0033360100000000, 0.0000000000000000 ] - [ 0.0000503500000000, 0.0077862700000000, 0.0000000000000000 ] - [ 0.0006080400000000, -0.0037817900000000, 0.0000000000000000 ] - [ 0.0010035800000000, -0.0018083300000000, 0.0000000000000000 ] - [ 0.0004711700000000, -0.0017873900000000, 0.0000000000000000 ] - [ 0.0007993600000000, 0.0103879900000000, 0.0000000000000000 ] - [ -0.0002894400000000, -0.0046107200000000, 0.0000000000000000 ] - [ 0.0116669200000000, 0.0058462900000000, -0.0124641400000000 ] - [ -0.0009276600000000, -0.0038212800000000, 0.0008493800000000 ] - [ 0.0116669200000000, 0.0058462900000000, 0.0124641400000000 ] - [ -0.0009276600000000, -0.0038212800000000, -0.0008493800000000 ] - [ -0.0003714900000000, 0.0057674500000000, 0.0000000000000000 ] - [ 0.0007120400000000, -0.0033862200000000, 0.0000000000000000 ] - [ -0.0023149200000000, -0.0304269500000000, 0.0000000000000000 ] - [ -0.0134260100000000, -0.0307419100000000, 0.0000000000000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000612000000000, -0.0003725800000000, 0.0175929800000000 ] - [ -0.0000004900000000, -0.0003925700000000, 0.0003013500000000 ] - [ -0.0000097600000000, 0.0003900800000000, -0.0087457900000000 ] - [ -0.0000014400000000, 0.0003968300000000, -0.0003092000000000 ] - [ -0.0015895300000000, -0.0006100300000000, 0.0077200300000000 ] - [ -0.0016082800000000, -0.0006273800000000, 0.0006073300000000 ] - [ 0.0015952900000000, 0.0006170700000000, -0.0015389400000000 ] - [ 0.0016018800000000, 0.0006213800000000, -0.0005426500000000 ] - [ 0.0015899200000000, -0.0006183700000000, 0.0016551600000000 ] - [ 0.0016017200000000, -0.0006187300000000, 0.0005797900000000 ] - [ -0.0015667800000000, 0.0005909200000000, -0.0066618200000000 ] - [ -0.0016007600000000, 0.0006239400000000, -0.0006175700000000 ] - [ -0.0019592200000000, 0.0061704100000000, 0.0008527300000000 ] - [ -0.0035862500000000, -0.0011865200000000, 0.0020662300000000 ] - [ -0.0015070000000000, 0.0017377100000000, 0.0021137100000000 ] - [ 0.0034294000000000, 0.0006787600000000, 0.0019593900000000 ] - [ 0.0078665000000000, 0.0028853300000000, 0.0026298700000000 ] - [ 0.0036413800000000, -0.0012446300000000, 0.0020654800000000 ] - [ -0.0072801700000000, -0.0074420300000000, 0.0167490800000000 ] - [ -0.0034481800000000, 0.0007460600000000, 0.0019738800000000 ] - [ -0.0051813000000000, -0.0077362300000000, -0.0030887000000000 ] - [ -0.0035632600000000, -0.0003249300000000, -0.0019042900000000 ] - [ 0.0086289900000000, -0.0002357200000000, -0.0018852600000000 ] - [ 0.0037241700000000, 0.0008257400000000, -0.0020282900000000 ] - [ 0.0006353400000000, 0.0089304400000000, 0.0115789100000000 ] - [ -0.0037063100000000, 0.0007594400000000, -0.0020162400000000 ] - [ -0.0007416900000000, -0.0044163600000000, -0.0013394500000000 ] - [ 0.0035139800000000, -0.0002546900000000, -0.0019231400000000 ] - [ -0.0000063400000000, -0.0003857900000000, 0.0003495800000000 ] - [ 0.0000003700000000, -0.0003873200000000, 0.0070279500000000 ] - [ 0.0000121000000000, 0.0003983500000000, -0.0085714000000000 ] - [ -0.0000027900000000, 0.0003970400000000, -0.0003081000000000 ] - [ -0.0015947100000000, -0.0006209000000000, 0.0018900700000000 ] - [ -0.0016026500000000, -0.0006211100000000, 0.0007806300000000 ] - [ 0.0016008800000000, 0.0006149800000000, -0.0011239500000000 ] - [ 0.0015845400000000, 0.0006546700000000, -0.0043174600000000 ] - [ 0.0015898800000000, -0.0005701900000000, 0.0095128800000000 ] - [ 0.0016141700000000, -0.0006122600000000, 0.0010470000000000 ] - [ -0.0016044300000000, 0.0006181700000000, -0.0008130200000000 ] - [ -0.0016021700000000, 0.0006247500000000, -0.0014915500000000 ] - [ -0.0077133400000000, -0.0000925300000000, 0.0019486300000000 ] - [ -0.0037309900000000, -0.0006861400000000, 0.0020220000000000 ] - [ 0.0038748900000000, 0.0001007400000000, 0.0019406100000000 ] - [ 0.0028545400000000, 0.0048026300000000, 0.0014898800000000 ] - [ -0.0029279900000000, -0.0072568400000000, 0.0062753300000000 ] - [ 0.0036815000000000, -0.0006810200000000, 0.0020158900000000 ] - [ -0.0035259600000000, 0.0003077200000000, 0.0019336500000000 ] - [ -0.0000758800000000, 0.0042719500000000, 0.0017132700000000 ] - [ 0.0005694200000000, -0.0014123600000000, -0.0020385500000000 ] - [ -0.0034273400000000, -0.0008129700000000, -0.0019631400000000 ] - [ 0.0032793900000000, 0.0014129900000000, -0.0020764600000000 ] - [ 0.0042982100000000, -0.0032819800000000, -0.0025115800000000 ] - [ -0.0036368200000000, 0.0012009800000000, -0.0020574700000000 ] - [ -0.0070876800000000, -0.0027671000000000, -0.0022883500000000 ] - [ 0.0096828900000000, 0.0055408600000000, 0.0028213000000000 ] - [ 0.0034705100000000, -0.0008184400000000, -0.0019679200000000 ] - [ -0.0316172700000000, -0.0218909300000000, 0.0005733400000000 ] - [ 0.0000529000000000, 0.0003673400000000, 0.0000468400000000 ] - [ 0.0318641200000000, 0.0221193600000000, 0.0004434600000000 ] - [ -0.0000588400000000, -0.0003645800000000, 0.0000442900000000 ] - [ 0.0175380800000000, 0.0175065300000000, 0.0031502000000000 ] - [ 0.0001653100000000, -0.0005781800000000, -0.0000591000000000 ] - [ -0.0175842500000000, -0.0175601400000000, 0.0031253200000000 ] - [ -0.0001482300000000, 0.0005647000000000, -0.0000737500000000 ] - [ -0.0003165800000000, 0.0000425100000000, -0.1035345800000000 ] - [ -0.0000343600000000, -0.0000445000000000, -0.0002940200000000 ] - [ 0.0000407300000000, 0.0000491000000000, 0.0023232500000000 ] - [ 0.0000288600000000, 0.0000463700000000, 0.0017172300000000 ] - [ 0.0072097400000000, -0.0094234300000000, 0.0013927900000000 ] - [ 0.0004702700000000, 0.0018714300000000, 0.0001836900000000 ] - [ -0.0071654900000000, 0.0093385600000000, 0.0014945600000000 ] - [ -0.0004721000000000, -0.0018534100000000, 0.0001892600000000 ] - [ -0.0000303500000000, 0.0000954100000000, 0.0083016900000000 ] - [ -0.0000344000000000, 0.0000336800000000, 0.0021715800000000 ] - [ 0.0000285800000000, -0.0000398200000000, -0.0044415900000000 ] - [ 0.0000312300000000, -0.0000475100000000, -0.0003296900000000 ] - [ -0.0000221000000000, -0.0000522800000000, -0.0019788600000000 ] - [ -0.0000356800000000, -0.0000468200000000, -0.0019815900000000 ] - [ -0.0000509000000000, -0.0000368200000000, 0.0407027300000000 ] - [ 0.0000305800000000, 0.0000491900000000, 0.0003298100000000 ] - [ -0.0081740300000000, 0.0069199400000000, 0.0021843300000000 ] - [ -0.0000923100000000, -0.0010330900000000, -0.0001382600000000 ] - [ 0.0081588400000000, -0.0068673700000000, 0.0023124700000000 ] - [ 0.0000941900000000, 0.0010335300000000, -0.0001310000000000 ] - [ -0.0000268500000000, 0.0000485600000000, 0.0044476100000000 ] - [ -0.0000301700000000, 0.0000486500000000, 0.0003274700000000 ] - [ -0.0000021200000000, -0.0001392300000000, -0.0057905600000000 ] - [ 0.0000690500000000, 0.0000110300000000, -0.0057932900000000 ]- atom: 69 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0040271200000000, -0.0003909700000000, -0.0000055100000000 ] - [ 0.0025060500000000, -0.0003947900000000, -0.0000049200000000 ] - [ 0.0025060500000000, 0.0003947900000000, 0.0000049200000000 ] - [ 0.0040271200000000, 0.0003909700000000, 0.0000055100000000 ] - [ -0.0042723900000000, 0.0016628100000000, -0.0000925700000000 ] - [ -0.0038236100000000, -0.0035244500000000, -0.0002171300000000 ] - [ -0.0006109700000000, -0.0023001800000000, -0.0002195400000000 ] - [ -0.0010583800000000, 0.0029144300000000, -0.0000956600000000 ] - [ -0.0010583800000000, -0.0029144300000000, 0.0000956600000000 ] - [ -0.0006109700000000, 0.0023001800000000, 0.0002195400000000 ] - [ -0.0038236100000000, 0.0035244500000000, 0.0002171300000000 ] - [ -0.0042723900000000, -0.0016628100000000, 0.0000925700000000 ] - [ -0.0024904500000000, -0.0009068100000000, 0.0019517800000000 ] - [ 0.0002765200000000, -0.0047218300000000, 0.0015904500000000 ] - [ 0.0142450900000000, -0.0145986700000000, 0.0021094400000000 ] - [ 0.0058332900000000, 0.0009676300000000, 0.0018383000000000 ] - [ 0.0046635100000000, -0.0005996900000000, 0.0020322900000000 ] - [ 0.0074428100000000, 0.0032131600000000, 0.0023963100000000 ] - [ 0.0069270300000000, 0.0162560100000000, 0.0018940200000000 ] - [ -0.0013256600000000, 0.0005173800000000, 0.0021503700000000 ] - [ -0.0013256600000000, -0.0005173800000000, -0.0021503700000000 ] - [ 0.0069270300000000, -0.0162560100000000, -0.0018940200000000 ] - [ 0.0074428100000000, -0.0032131600000000, -0.0023963100000000 ] - [ 0.0046635100000000, 0.0005996900000000, -0.0020322900000000 ] - [ 0.0002765200000000, 0.0047218300000000, -0.0015904500000000 ] - [ -0.0024904500000000, 0.0009068100000000, -0.0019517800000000 ] - [ 0.0058332900000000, -0.0009676300000000, -0.0018383000000000 ] - [ 0.0142450900000000, 0.0145986700000000, -0.0021094400000000 ] - [ -0.0002690300000000, -0.0003946600000000, 0.0000011100000000 ] - [ -0.0033299500000000, -0.0003939700000000, 0.0000089900000000 ] - [ -0.0033299500000000, 0.0003939700000000, -0.0000089900000000 ] - [ -0.0002690300000000, 0.0003946600000000, -0.0000011100000000 ] - [ 0.0105123000000000, -0.0003142700000000, -0.0004263400000000 ] - [ -0.0012390800000000, -0.0005176100000000, 0.0000182800000000 ] - [ 0.0019644000000000, 0.0007212300000000, 0.0000211200000000 ] - [ 0.0133382600000000, 0.0008697700000000, 0.0001109400000000 ] - [ 0.0133382600000000, -0.0008697700000000, -0.0001109400000000 ] - [ 0.0019644000000000, -0.0007212300000000, -0.0000211200000000 ] - [ -0.0012390800000000, 0.0005176100000000, -0.0000182800000000 ] - [ 0.0105123000000000, 0.0003142700000000, 0.0004263400000000 ] - [ -0.0082458600000000, 0.0004707100000000, 0.0021160700000000 ] - [ -0.0039166400000000, -0.0004582300000000, 0.0020911300000000 ] - [ 0.0032153300000000, 0.0010668600000000, 0.0018945100000000 ] - [ -0.0036004800000000, 0.0018158400000000, 0.0018100900000000 ] - [ -0.0011000200000000, -0.0019846700000000, 0.0018643000000000 ] - [ 0.0032314600000000, -0.0010476900000000, 0.0018923900000000 ] - [ -0.0039291400000000, 0.0004409200000000, 0.0020884800000000 ] - [ -0.0107741600000000, -0.0002850600000000, 0.0021727000000000 ] - [ -0.0107741600000000, 0.0002850600000000, -0.0021727000000000 ] - [ -0.0039291400000000, -0.0004409200000000, -0.0020884800000000 ] - [ 0.0032314600000000, 0.0010476900000000, -0.0018923900000000 ] - [ -0.0011000200000000, 0.0019846700000000, -0.0018643000000000 ] - [ -0.0039166400000000, 0.0004582300000000, -0.0020911300000000 ] - [ -0.0082458600000000, -0.0004707100000000, -0.0021160700000000 ] - [ -0.0036004800000000, -0.0018158400000000, -0.0018100900000000 ] - [ 0.0032153300000000, -0.0010668600000000, -0.0018945100000000 ] - [ -0.0075042400000000, 0.0000005600000000, 0.0000029300000000 ] - [ -0.0075042400000000, -0.0000005600000000, -0.0000029300000000 ] - [ -0.0251977500000000, -0.0000504400000000, 0.0000023000000000 ] - [ -0.0251977500000000, 0.0000504400000000, -0.0000023000000000 ] - [ 0.0105105900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010400300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0158161800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010574200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0105695500000000, -0.0143408700000000, 0.0071426900000000 ] - [ -0.0002851100000000, 0.0018393400000000, 0.0004735000000000 ] - [ -0.0002535300000000, 0.0019379300000000, 0.0004681500000000 ] - [ 0.0106242100000000, -0.0143429300000000, 0.0072297300000000 ] - [ -0.1067572700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006112500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0272591100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004115100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002851100000000, -0.0018393400000000, -0.0004735000000000 ] - [ 0.0105695500000000, 0.0143408700000000, -0.0071426900000000 ] - [ 0.0106242100000000, 0.0143429300000000, -0.0072297300000000 ] - [ -0.0002535300000000, -0.0019379300000000, -0.0004681500000000 ] - [ -0.0002570100000000, 0.0008719200000000, -0.0000927900000000 ] - [ 0.0158980100000000, -0.0117745500000000, -0.0082258900000000 ] - [ 0.0158667600000000, -0.0115884900000000, -0.0081054500000000 ] - [ -0.0001932100000000, 0.0009643100000000, -0.0000965100000000 ] - [ 0.0031520600000000, 0.0000134800000000, 0.0000006800000000 ] - [ 0.0031520600000000, -0.0000134800000000, -0.0000006800000000 ] - [ 0.0026903700000000, 0.0000054800000000, 0.0000006100000000 ] - [ 0.0026903700000000, -0.0000054800000000, -0.0000006100000000 ] - [ 0.0158980100000000, 0.0117745500000000, 0.0082258900000000 ] - [ -0.0002570100000000, -0.0008719200000000, 0.0000927900000000 ] - [ -0.0001932100000000, -0.0009643100000000, 0.0000965100000000 ] - [ 0.0158667600000000, 0.0115884900000000, 0.0081054500000000 ]- atom: 69 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0045129600000000, 0.0069617400000000 ] - [ 0.0000000000000000, -0.0039693600000000, -0.0051161600000000 ] - [ 0.0000000000000000, -0.0031971600000000, -0.0051435900000000 ] - [ 0.0000000000000000, -0.0036744900000000, 0.0068875300000000 ] - [ -0.0005220200000000, -0.0018998900000000, 0.0002540800000000 ] - [ -0.0027394900000000, -0.0005197900000000, -0.0006079700000000 ] - [ 0.0004671900000000, 0.0007405900000000, -0.0006094200000000 ] - [ 0.0026869300000000, -0.0006706100000000, 0.0002530500000000 ] - [ 0.0005220200000000, -0.0018998900000000, 0.0002540800000000 ] - [ 0.0027394900000000, -0.0005197900000000, -0.0006079700000000 ] - [ -0.0004671900000000, 0.0007405900000000, -0.0006094200000000 ] - [ -0.0026869300000000, -0.0006706100000000, 0.0002530500000000 ] - [ -0.0017585100000000, -0.0036349300000000, 0.0018775200000000 ] - [ -0.0047631200000000, 0.0009569600000000, 0.0021715100000000 ] - [ -0.0020906300000000, -0.0073555700000000, 0.0014196300000000 ] - [ 0.0078814500000000, -0.0071952800000000, 0.0026805100000000 ] - [ 0.0017585100000000, -0.0036349300000000, 0.0018775200000000 ] - [ 0.0047631200000000, 0.0009569600000000, 0.0021715100000000 ] - [ 0.0020906300000000, -0.0073555700000000, 0.0014196300000000 ] - [ -0.0078814500000000, -0.0071952800000000, 0.0026805100000000 ] - [ 0.0007471800000000, -0.0087097400000000, -0.0013081300000000 ] - [ -0.0093198600000000, -0.0092405100000000, -0.0026150300000000 ] - [ 0.0023738800000000, 0.0025063000000000, -0.0018137600000000 ] - [ 0.0053887800000000, -0.0021312600000000, -0.0021105400000000 ] - [ -0.0023738800000000, 0.0025063000000000, -0.0018137600000000 ] - [ -0.0053887800000000, -0.0021312600000000, -0.0021105400000000 ] - [ -0.0007471800000000, -0.0087097400000000, -0.0013081300000000 ] - [ 0.0093198600000000, -0.0092405100000000, -0.0026150300000000 ] - [ 0.0000000000000000, -0.0017533000000000, 0.0000115100000000 ] - [ 0.0000000000000000, 0.0015469400000000, -0.0000955400000000 ] - [ 0.0000000000000000, 0.0023358900000000, -0.0000940000000000 ] - [ 0.0000000000000000, -0.0009645000000000, 0.0000086300000000 ] - [ -0.0021861500000000, 0.0125201900000000, -0.0002083800000000 ] - [ -0.0015971000000000, -0.0044920500000000, 0.0000131600000000 ] - [ 0.0016135100000000, -0.0032529400000000, 0.0000111100000000 ] - [ 0.0009955200000000, 0.0137655200000000, -0.0002750300000000 ] - [ 0.0021861500000000, 0.0125201900000000, -0.0002083800000000 ] - [ 0.0015971000000000, -0.0044920500000000, 0.0000131600000000 ] - [ -0.0016135100000000, -0.0032529400000000, 0.0000111100000000 ] - [ -0.0009955200000000, 0.0137655200000000, -0.0002750300000000 ] - [ -0.0061839100000000, 0.0021075400000000, 0.0024015300000000 ] - [ -0.0019193000000000, -0.0030154100000000, 0.0017479700000000 ] - [ 0.0054216700000000, -0.0016882000000000, 0.0021834300000000 ] - [ -0.0002046900000000, 0.0043484000000000, 0.0016464000000000 ] - [ 0.0061839100000000, 0.0021075400000000, 0.0024015300000000 ] - [ 0.0019193000000000, -0.0030154100000000, 0.0017479700000000 ] - [ -0.0054216700000000, -0.0016882000000000, 0.0021834300000000 ] - [ 0.0002046900000000, 0.0043484000000000, 0.0016464000000000 ] - [ -0.0073577400000000, 0.0028535600000000, -0.0023397100000000 ] - [ -0.0017332000000000, -0.0031979500000000, -0.0018012100000000 ] - [ 0.0052351500000000, -0.0015055900000000, -0.0022371700000000 ] - [ 0.0009669000000000, 0.0036073200000000, -0.0015860800000000 ] - [ -0.0052351500000000, -0.0015055900000000, -0.0022371700000000 ] - [ -0.0009669000000000, 0.0036073200000000, -0.0015860800000000 ] - [ 0.0073577400000000, 0.0028535600000000, -0.0023397100000000 ] - [ 0.0017332000000000, -0.0031979500000000, -0.0018012100000000 ] - [ 0.0000000000000000, 0.0032011200000000, -0.0017627900000000 ] - [ 0.0000000000000000, 0.0032380000000000, -0.0017323800000000 ] - [ 0.0000000000000000, 0.0374035700000000, -0.0017575900000000 ] - [ 0.0000000000000000, 0.0370037100000000, -0.0017702500000000 ] - [ 0.0000000000000000, -0.0083938400000000, -0.0001335500000000 ] - [ 0.0000000000000000, 0.0062510600000000, -0.0000047600000000 ] - [ 0.0000000000000000, -0.0110508800000000, 0.0003415500000000 ] - [ 0.0000000000000000, 0.0066795200000000, -0.0000014700000000 ] - [ -0.0113059500000000, 0.0007561000000000, -0.0094234600000000 ] - [ 0.0028210200000000, 0.0045358400000000, 0.0018604300000000 ] - [ 0.0028864400000000, 0.0046246500000000, 0.0018649200000000 ] - [ -0.0112006400000000, 0.0009123100000000, -0.0093420700000000 ] - [ 0.0000000000000000, -0.0476060000000000, 0.0132834200000000 ] - [ 0.0000000000000000, 0.0080214800000000, 0.0000884700000000 ] - [ 0.0000000000000000, -0.0107105100000000, -0.0019615100000000 ] - [ 0.0000000000000000, 0.0052059900000000, 0.0003155700000000 ] - [ -0.0028864400000000, 0.0046246500000000, 0.0018649200000000 ] - [ 0.0112006400000000, 0.0009123100000000, -0.0093420700000000 ] - [ 0.0113059500000000, 0.0007561000000000, -0.0094234600000000 ] - [ -0.0028210200000000, 0.0045358400000000, 0.0018604300000000 ] - [ 0.0018274500000000, 0.0037886500000000, -0.0010354100000000 ] - [ -0.0078631000000000, -0.0058684300000000, 0.0068772600000000 ] - [ -0.0078067300000000, -0.0058714400000000, 0.0069092800000000 ] - [ 0.0018696900000000, 0.0038881800000000, -0.0010326600000000 ] - [ 0.0000000000000000, 0.0005657100000000, -0.0000120000000000 ] - [ 0.0000000000000000, 0.0005797600000000, -0.0000121600000000 ] - [ 0.0000000000000000, 0.0002322800000000, 0.0000238100000000 ] - [ 0.0000000000000000, 0.0002429500000000, 0.0000239600000000 ] - [ 0.0078067300000000, -0.0058714400000000, 0.0069092800000000 ] - [ -0.0018696900000000, 0.0038881800000000, -0.0010326600000000 ] - [ -0.0018274500000000, 0.0037886500000000, -0.0010354100000000 ] - [ 0.0078631000000000, -0.0058684300000000, 0.0068772600000000 ]- atom: 69 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0041027000000000, -0.0000438600000000 ] - [ 0.0000000000000000, -0.0003499400000000, -0.0002912400000000 ] - [ 0.0000000000000000, 0.0004418500000000, -0.0002425100000000 ] - [ 0.0000000000000000, 0.0049382000000000, 0.0000021300000000 ] - [ -0.0037695000000000, 0.0013449900000000, 0.0000390100000000 ] - [ -0.0029707700000000, -0.0034752100000000, -0.0000263000000000 ] - [ 0.0002409200000000, -0.0022524100000000, -0.0000187600000000 ] - [ -0.0005671800000000, 0.0026000700000000, 0.0000422000000000 ] - [ 0.0037695000000000, 0.0013449900000000, 0.0000390100000000 ] - [ 0.0029707700000000, -0.0034752100000000, -0.0000263000000000 ] - [ -0.0002409200000000, -0.0022524100000000, -0.0000187600000000 ] - [ 0.0005671800000000, 0.0026000700000000, 0.0000422000000000 ] - [ -0.0036160600000000, -0.0006805500000000, 0.0014623900000000 ] - [ -0.0033178800000000, -0.0020766200000000, -0.0034864500000000 ] - [ 0.0034679100000000, -0.0020953300000000, 0.0130456200000000 ] - [ 0.0038624800000000, 0.0000827400000000, 0.0026004200000000 ] - [ 0.0036160600000000, -0.0006805500000000, 0.0014623900000000 ] - [ 0.0033178800000000, -0.0020766200000000, -0.0034864500000000 ] - [ -0.0034679100000000, -0.0020953300000000, 0.0130456200000000 ] - [ -0.0038624800000000, 0.0000827400000000, 0.0026004200000000 ] - [ -0.0033017300000000, -0.0013924500000000, -0.0013909600000000 ] - [ -0.0037442000000000, -0.0037327600000000, 0.0090253000000000 ] - [ 0.0038281700000000, -0.0006247600000000, -0.0074794800000000 ] - [ 0.0035232900000000, 0.0008474100000000, -0.0025231600000000 ] - [ -0.0038281700000000, -0.0006247600000000, -0.0074794800000000 ] - [ -0.0035232900000000, 0.0008474100000000, -0.0025231600000000 ] - [ 0.0033017300000000, -0.0013924500000000, -0.0013909600000000 ] - [ 0.0037442000000000, -0.0037327600000000, 0.0090253000000000 ] - [ 0.0000000000000000, -0.0002153100000000, 0.0000033500000000 ] - [ 0.0000000000000000, 0.0001756500000000, 0.0000094400000000 ] - [ 0.0000000000000000, 0.0009646000000000, 0.0000063400000000 ] - [ 0.0000000000000000, 0.0005722100000000, 0.0000102900000000 ] - [ 0.0015998500000000, 0.0001623800000000, 0.0072150300000000 ] - [ -0.0017401800000000, -0.0005927600000000, -0.0000015300000000 ] - [ 0.0014661800000000, 0.0006477000000000, 0.0000059300000000 ] - [ 0.0041682400000000, 0.0013126600000000, 0.0082703900000000 ] - [ -0.0015998500000000, 0.0001623800000000, 0.0072150300000000 ] - [ 0.0017401800000000, -0.0005927600000000, -0.0000015300000000 ] - [ -0.0014661800000000, 0.0006477000000000, 0.0000059300000000 ] - [ -0.0041682400000000, 0.0013126600000000, 0.0082703900000000 ] - [ -0.0026830200000000, -0.0008137200000000, -0.0011412300000000 ] - [ -0.0035886000000000, -0.0007437100000000, 0.0017534200000000 ] - [ 0.0035782400000000, 0.0007447000000000, 0.0022346800000000 ] - [ 0.0044206800000000, 0.0007239700000000, 0.0052103300000000 ] - [ 0.0026830200000000, -0.0008137200000000, -0.0011412300000000 ] - [ 0.0035886000000000, -0.0007437100000000, 0.0017534200000000 ] - [ -0.0035782400000000, 0.0007447000000000, 0.0022346800000000 ] - [ -0.0044206800000000, 0.0007239700000000, 0.0052103300000000 ] - [ -0.0027255900000000, -0.0007917000000000, 0.0012223700000000 ] - [ -0.0035663000000000, -0.0007643300000000, -0.0017497400000000 ] - [ 0.0035553300000000, 0.0007669300000000, -0.0022301200000000 ] - [ 0.0044678000000000, 0.0006957700000000, -0.0051253600000000 ] - [ -0.0035553300000000, 0.0007669300000000, -0.0022301200000000 ] - [ -0.0044678000000000, 0.0006957700000000, -0.0051253600000000 ] - [ 0.0027255900000000, -0.0007917000000000, 0.0012223700000000 ] - [ 0.0035663000000000, -0.0007643300000000, -0.0017497400000000 ] - [ 0.0000000000000000, 0.0007491800000000, 0.0047159100000000 ] - [ 0.0000000000000000, 0.0006587100000000, 0.0047311800000000 ] - [ 0.0000000000000000, 0.0025692100000000, -0.0062532200000000 ] - [ 0.0000000000000000, 0.0027447000000000, -0.0062980400000000 ] - [ 0.0000000000000000, 0.0014494900000000, 0.0026428400000000 ] - [ 0.0000000000000000, -0.0001151900000000, 0.0002888700000000 ] - [ 0.0000000000000000, 0.0013561700000000, -0.0026778100000000 ] - [ 0.0000000000000000, -0.0000621100000000, -0.0002768900000000 ] - [ 0.0121505500000000, -0.0158430200000000, 0.0014752800000000 ] - [ -0.0005141300000000, 0.0004855300000000, 0.0002021200000000 ] - [ -0.0004702500000000, 0.0005692800000000, 0.0001810000000000 ] - [ 0.0122618800000000, -0.0158487700000000, 0.0014218200000000 ] - [ 0.0000000000000000, 0.0132891800000000, -0.1305714100000000 ] - [ 0.0000000000000000, 0.0000925300000000, -0.0001277000000000 ] - [ 0.0000000000000000, 0.0019535700000000, 0.0651844700000000 ] - [ 0.0000000000000000, -0.0003158000000000, 0.0002026400000000 ] - [ 0.0004702500000000, 0.0005692800000000, 0.0001810000000000 ] - [ -0.0122618800000000, -0.0158487700000000, 0.0014218200000000 ] - [ -0.0121505500000000, -0.0158430200000000, 0.0014752800000000 ] - [ 0.0005141300000000, 0.0004855300000000, 0.0002021200000000 ] - [ 0.0002408400000000, -0.0008838600000000, -0.0001250000000000 ] - [ -0.0145983000000000, 0.0123973000000000, 0.0022771700000000 ] - [ -0.0146100600000000, 0.0125622300000000, 0.0022220000000000 ] - [ 0.0003023500000000, -0.0007991300000000, -0.0001368900000000 ] - [ 0.0000000000000000, -0.0000089400000000, -0.0020904300000000 ] - [ 0.0000000000000000, -0.0000117100000000, -0.0020928500000000 ] - [ 0.0000000000000000, -0.0000183100000000, 0.0021112900000000 ] - [ 0.0000000000000000, -0.0000257900000000, 0.0021142200000000 ] - [ 0.0146100600000000, 0.0125622300000000, 0.0022220000000000 ] - [ -0.0003023500000000, -0.0007991300000000, -0.0001368900000000 ] - [ -0.0002408400000000, -0.0008838600000000, -0.0001250000000000 ] - [ 0.0145983000000000, 0.0123973000000000, 0.0022771700000000 ]