# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b7973bc8-cb71-42bb-99ed-cd207547d4f5/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 Na2La2Ti3O10 / I4/mmm (139) / materials id 6144](https://mdr.nims.go.jp/datasets/ea2e86b5-9c5c-44b3-a142-5d23f9625ecc) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -1.915980435000000, 1.915980435000000, 14.248809110000000 ] # a - [ 1.915980435000000, -1.915980435000000, 14.248809110000000 ] # b - [ 1.915980435000000, 1.915980435000000, -14.248809110000000 ] # c points: - symbol: O # 1 coordinates: [ 0.367315730000000, 0.867315730000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.867315730000000, 0.367315730000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.632684270000000, 0.132684270000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.132684270000000, 0.632684270000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.791386650000000, 0.791386650000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.208613350000000, 0.208613350000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.067489980000000, 0.067489980000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.932510020000000, 0.932510020000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: Na # 11 coordinates: [ 0.711453840000000, 0.711453840000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.288546160000000, 0.288546160000000, 0.000000000000000 ] mass: 22.989769 - symbol: Ti # 13 coordinates: [ 0.852666050000000, 0.852666050000000, 0.000000000000000 ] mass: 47.867000 - symbol: Ti # 14 coordinates: [ 0.147333950000000, 0.147333950000000, 0.000000000000000 ] mass: 47.867000 - symbol: Ti # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 - symbol: La # 16 coordinates: [ 0.574819090000000, 0.574819090000000, 0.000000000000000 ] mass: 138.905470 - symbol: La # 17 coordinates: [ 0.425180910000000, 0.425180910000000, 0.000000000000000 ] mass: 138.905470 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.260962998821019, 0.035090651867116 ] # a* - [ 0.260962998821019, 0.000000000000000, 0.035090651867116 ] # b* - [ 0.260962998821019, 0.260962998821019, 0.000000000000000 ] # c*unit_cell: lattice: - [ 3.831960870000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.831960870000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 28.497618220000000 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.367315730000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.367315730000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.132684270000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.132684270000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.291386650000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.208613350000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.067489980000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.432510020000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.867315730000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.867315730000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.632684270000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.632684270000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.791386650000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.708613350000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.567489980000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.932510020000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: Na # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.211453840000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.288546160000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.711453840000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.788546160000000 ] mass: 22.989769 reduced_to: 22 - symbol: Ti # 25 coordinates: [ 0.500000000000000, 0.500000000000000, 0.352666050000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.147333950000000 ] mass: 47.867000 reduced_to: 26 - symbol: Ti # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 27 - symbol: Ti # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.852666050000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 29 coordinates: [ 0.500000000000000, 0.500000000000000, 0.647333950000000 ] mass: 47.867000 reduced_to: 26 - symbol: Ti # 30 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 27 - symbol: La # 31 coordinates: [ 0.500000000000000, 0.500000000000000, 0.074819090000000 ] mass: 138.905470 reduced_to: 31 - symbol: La # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.425180910000000 ] mass: 138.905470 reduced_to: 32 - symbol: La # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.574819090000000 ] mass: 138.905470 reduced_to: 31 - symbol: La # 34 coordinates: [ 0.500000000000000, 0.500000000000000, 0.925180910000000 ] mass: 138.905470 reduced_to: 32supercell: lattice: - [ 7.663921740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.663921740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 28.497618220000000 ] # c points: - symbol: O # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.367315730000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.367315730000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.367315730000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.367315730000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.367315730000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.367315730000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.367315730000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.367315730000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.132684270000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.132684270000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.132684270000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.132684270000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.132684270000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.132684270000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.132684270000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.132684270000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.291386650000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.291386650000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.291386650000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.291386650000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.208613350000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.208613350000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.208613350000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.208613350000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.067489980000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.067489980000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.067489980000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.067489980000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.432510020000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.432510020000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.432510020000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.432510020000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.250000000000000, 0.867315730000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 42 coordinates: [ 0.500000000000000, 0.250000000000000, 0.867315730000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.750000000000000, 0.867315730000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 44 coordinates: [ 0.500000000000000, 0.750000000000000, 0.867315730000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 45 coordinates: [ 0.250000000000000, 0.000000000000000, 0.867315730000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 46 coordinates: [ 0.750000000000000, 0.000000000000000, 0.867315730000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 47 coordinates: [ 0.250000000000000, 0.500000000000000, 0.867315730000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 48 coordinates: [ 0.750000000000000, 0.500000000000000, 0.867315730000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 49 coordinates: [ 0.250000000000000, 0.000000000000000, 0.632684270000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 50 coordinates: [ 0.750000000000000, 0.000000000000000, 0.632684270000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 51 coordinates: [ 0.250000000000000, 0.500000000000000, 0.632684270000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 52 coordinates: [ 0.750000000000000, 0.500000000000000, 0.632684270000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.632684270000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 54 coordinates: [ 0.500000000000000, 0.250000000000000, 0.632684270000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 55 coordinates: [ 0.000000000000000, 0.750000000000000, 0.632684270000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.750000000000000, 0.632684270000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.791386650000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.791386650000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.791386650000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.791386650000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 61 coordinates: [ 0.250000000000000, 0.250000000000000, 0.708613350000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 62 coordinates: [ 0.750000000000000, 0.250000000000000, 0.708613350000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 63 coordinates: [ 0.250000000000000, 0.750000000000000, 0.708613350000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 64 coordinates: [ 0.750000000000000, 0.750000000000000, 0.708613350000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 65 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 66 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 68 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 69 coordinates: [ 0.250000000000000, 0.250000000000000, 0.567489980000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 70 coordinates: [ 0.750000000000000, 0.250000000000000, 0.567489980000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 71 coordinates: [ 0.250000000000000, 0.750000000000000, 0.567489980000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 72 coordinates: [ 0.750000000000000, 0.750000000000000, 0.567489980000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.932510020000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.932510020000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.932510020000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.932510020000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 77 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 78 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 79 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 80 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: Na # 81 coordinates: [ 0.250000000000000, 0.250000000000000, 0.211453840000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 82 coordinates: [ 0.750000000000000, 0.250000000000000, 0.211453840000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 83 coordinates: [ 0.250000000000000, 0.750000000000000, 0.211453840000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 84 coordinates: [ 0.750000000000000, 0.750000000000000, 0.211453840000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.288546160000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.288546160000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.288546160000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.288546160000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.711453840000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.711453840000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.711453840000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.711453840000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 93 coordinates: [ 0.250000000000000, 0.250000000000000, 0.788546160000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 94 coordinates: [ 0.750000000000000, 0.250000000000000, 0.788546160000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 95 coordinates: [ 0.250000000000000, 0.750000000000000, 0.788546160000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 96 coordinates: [ 0.750000000000000, 0.750000000000000, 0.788546160000000 ] mass: 22.989769 reduced_to: 85 - symbol: Ti # 97 coordinates: [ 0.250000000000000, 0.250000000000000, 0.352666050000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 98 coordinates: [ 0.750000000000000, 0.250000000000000, 0.352666050000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 99 coordinates: [ 0.250000000000000, 0.750000000000000, 0.352666050000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 100 coordinates: [ 0.750000000000000, 0.750000000000000, 0.352666050000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.147333950000000 ] mass: 47.867000 reduced_to: 101 - symbol: Ti # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.147333950000000 ] mass: 47.867000 reduced_to: 101 - symbol: Ti # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.147333950000000 ] mass: 47.867000 reduced_to: 101 - symbol: Ti # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.147333950000000 ] mass: 47.867000 reduced_to: 101 - symbol: Ti # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 105 - symbol: Ti # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 105 - symbol: Ti # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 105 - symbol: Ti # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 105 - symbol: Ti # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.852666050000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.852666050000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.852666050000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.852666050000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 113 coordinates: [ 0.250000000000000, 0.250000000000000, 0.647333950000000 ] mass: 47.867000 reduced_to: 101 - symbol: Ti # 114 coordinates: [ 0.750000000000000, 0.250000000000000, 0.647333950000000 ] mass: 47.867000 reduced_to: 101 - symbol: Ti # 115 coordinates: [ 0.250000000000000, 0.750000000000000, 0.647333950000000 ] mass: 47.867000 reduced_to: 101 - symbol: Ti # 116 coordinates: [ 0.750000000000000, 0.750000000000000, 0.647333950000000 ] mass: 47.867000 reduced_to: 101 - symbol: Ti # 117 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 105 - symbol: Ti # 118 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 105 - symbol: Ti # 119 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 105 - symbol: Ti # 120 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 105 - symbol: La # 121 coordinates: [ 0.250000000000000, 0.250000000000000, 0.074819090000000 ] mass: 138.905470 reduced_to: 121 - symbol: La # 122 coordinates: [ 0.750000000000000, 0.250000000000000, 0.074819090000000 ] mass: 138.905470 reduced_to: 121 - symbol: La # 123 coordinates: [ 0.250000000000000, 0.750000000000000, 0.074819090000000 ] mass: 138.905470 reduced_to: 121 - symbol: La # 124 coordinates: [ 0.750000000000000, 0.750000000000000, 0.074819090000000 ] mass: 138.905470 reduced_to: 121 - symbol: La # 125 coordinates: [ 0.000000000000000, 0.000000000000000, 0.425180910000000 ] mass: 138.905470 reduced_to: 125 - symbol: La # 126 coordinates: [ 0.500000000000000, 0.000000000000000, 0.425180910000000 ] mass: 138.905470 reduced_to: 125 - symbol: La # 127 coordinates: [ 0.000000000000000, 0.500000000000000, 0.425180910000000 ] mass: 138.905470 reduced_to: 125 - symbol: La # 128 coordinates: [ 0.500000000000000, 0.500000000000000, 0.425180910000000 ] mass: 138.905470 reduced_to: 125 - symbol: La # 129 coordinates: [ 0.000000000000000, 0.000000000000000, 0.574819090000000 ] mass: 138.905470 reduced_to: 121 - symbol: La # 130 coordinates: [ 0.500000000000000, 0.000000000000000, 0.574819090000000 ] mass: 138.905470 reduced_to: 121 - symbol: La # 131 coordinates: [ 0.000000000000000, 0.500000000000000, 0.574819090000000 ] mass: 138.905470 reduced_to: 121 - symbol: La # 132 coordinates: [ 0.500000000000000, 0.500000000000000, 0.574819090000000 ] mass: 138.905470 reduced_to: 121 - symbol: La # 133 coordinates: [ 0.250000000000000, 0.250000000000000, 0.925180910000000 ] mass: 138.905470 reduced_to: 125 - symbol: La # 134 coordinates: [ 0.750000000000000, 0.250000000000000, 0.925180910000000 ] mass: 138.905470 reduced_to: 125 - symbol: La # 135 coordinates: [ 0.250000000000000, 0.750000000000000, 0.925180910000000 ] mass: 138.905470 reduced_to: 125 - symbol: La # 136 coordinates: [ 0.750000000000000, 0.750000000000000, 0.925180910000000 ] mass: 138.905470 reduced_to: 125displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0657874900000000, 0.0000000000000000, 0.0003560300000000 ] - [ 0.0070815600000000, 0.0000000000000000, 0.0008674100000000 ] - [ 0.0014178200000000, 0.0000000000000000, 0.0008301000000000 ] - [ 0.0056302300000000, 0.0000000000000000, 0.0008956500000000 ] - [ 0.0129477200000000, -0.0158662200000000, 0.0007658600000000 ] - [ 0.0129852100000000, 0.0160950700000000, 0.0009861000000000 ] - [ 0.0129477200000000, 0.0158662200000000, 0.0007658600000000 ] - [ 0.0129852100000000, -0.0160950700000000, 0.0009861000000000 ] - [ -0.0000002900000000, -0.0000419700000000, -0.0008581000000000 ] - [ 0.0000003900000000, 0.0000417300000000, -0.0009177700000000 ] - [ -0.0000002900000000, 0.0000419700000000, -0.0008581000000000 ] - [ 0.0000003900000000, -0.0000417300000000, -0.0009177700000000 ] - [ -0.0001145800000000, 0.0000000000000000, -0.0008913600000000 ] - [ 0.0001151100000000, 0.0000000000000000, -0.0008853400000000 ] - [ -0.0000300200000000, 0.0000000000000000, -0.0008904200000000 ] - [ 0.0000295200000000, 0.0000000000000000, -0.0008876600000000 ] - [ -0.0033207800000000, -0.0000184800000000, -0.0002378100000000 ] - [ 0.0011388000000000, 0.0000019300000000, -0.0002876200000000 ] - [ -0.0033207800000000, 0.0000184800000000, -0.0002378100000000 ] - [ 0.0011388000000000, -0.0000019300000000, -0.0002876200000000 ] - [ 0.0000224200000000, 0.0000000000000000, 0.0007017200000000 ] - [ 0.0000154700000000, 0.0000000000000000, -0.0001794700000000 ] - [ -0.0000166800000000, 0.0000000000000000, 0.0002858100000000 ] - [ -0.0000247000000000, 0.0000000000000000, 0.0002386800000000 ] - [ -0.0015894300000000, 0.0000000000000000, 0.0000007100000000 ] - [ 0.0035759100000000, 0.0000000000000000, 0.0000267900000000 ] - [ -0.0004053600000000, 0.0000000000000000, -0.0000123000000000 ] - [ 0.0005272800000000, 0.0000000000000000, 0.0000000100000000 ] - [ 0.0000007700000000, 0.0000000000000000, -0.0018216100000000 ] - [ -0.0000004400000000, 0.0000000000000000, -0.0018955300000000 ] - [ 0.0000006400000000, 0.0000000000000000, -0.0018471300000000 ] - [ -0.0000010200000000, 0.0000000000000000, -0.0018728000000000 ] - [ -0.0057217400000000, -0.0000297800000000, 0.0017965500000000 ] - [ 0.0035019400000000, 0.0000168900000000, 0.0018616600000000 ] - [ -0.0057217400000000, 0.0000297800000000, 0.0017965500000000 ] - [ 0.0035019400000000, -0.0000168900000000, 0.0018616600000000 ] - [ -0.0000045000000000, -0.0006352200000000, -0.0008506100000000 ] - [ -0.0000265700000000, 0.0006543400000000, 0.0008589900000000 ] - [ -0.0000045000000000, 0.0006352200000000, -0.0008506100000000 ] - [ -0.0000265700000000, -0.0006543400000000, 0.0008589900000000 ] - [ 0.0000005100000000, -0.0000019300000000, 0.0008914500000000 ] - [ -0.0000005600000000, 0.0000033500000000, 0.0008927900000000 ] - [ 0.0000005100000000, 0.0000019300000000, 0.0008914500000000 ] - [ -0.0000005600000000, -0.0000033500000000, 0.0008927900000000 ] - [ -0.0000028200000000, 0.0000000000000000, 0.0008885700000000 ] - [ 0.0000027900000000, 0.0000000000000000, 0.0008929900000000 ] - [ 0.0000027900000000, 0.0000000000000000, 0.0008906500000000 ] - [ -0.0000024600000000, 0.0000000000000000, 0.0008920400000000 ] - [ 0.0000281300000000, 0.0000000000000000, -0.0008881400000000 ] - [ -0.0000106000000000, 0.0000000000000000, -0.0008895800000000 ] - [ -0.0000316200000000, 0.0000000000000000, -0.0008875300000000 ] - [ 0.0000340400000000, 0.0000000000000000, -0.0008855500000000 ] - [ -0.0000013100000000, 0.0000219700000000, -0.0009000600000000 ] - [ -0.0000050900000000, -0.0000208400000000, -0.0008752600000000 ] - [ -0.0000013100000000, -0.0000219700000000, -0.0009000600000000 ] - [ -0.0000050900000000, 0.0000208400000000, -0.0008752600000000 ] - [ 0.0000001900000000, 0.0000000000000000, -0.0002645600000000 ] - [ -0.0000002000000000, 0.0000000000000000, -0.0002654700000000 ] - [ -0.0000003200000000, 0.0000000000000000, -0.0002645000000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0002590400000000 ] - [ -0.0000021300000000, 0.0000004900000000, 0.0002715300000000 ] - [ 0.0000016400000000, 0.0000006500000000, 0.0002734200000000 ] - [ -0.0000021300000000, -0.0000004900000000, 0.0002715300000000 ] - [ 0.0000016400000000, -0.0000006500000000, 0.0002734200000000 ] - [ 0.0000003700000000, -0.0000007100000000, 0.0000039000000000 ] - [ -0.0000005000000000, 0.0000027000000000, 0.0000000300000000 ] - [ 0.0000003700000000, 0.0000007100000000, 0.0000039000000000 ] - [ -0.0000005000000000, -0.0000027000000000, 0.0000000300000000 ] - [ -0.0002138900000000, 0.0000005200000000, -0.0018723100000000 ] - [ 0.0001452300000000, 0.0000015800000000, -0.0018581000000000 ] - [ -0.0002138900000000, -0.0000005200000000, -0.0018723100000000 ] - [ 0.0001452300000000, -0.0000015800000000, -0.0018581000000000 ] - [ -0.0000002600000000, 0.0000000000000000, 0.0018778400000000 ] - [ 0.0000000400000000, 0.0000000000000000, 0.0018605500000000 ] - [ 0.0000004300000000, 0.0000000000000000, 0.0018741400000000 ] - [ 0.0000001400000000, 0.0000000000000000, 0.0018675400000000 ] - [ -0.0000077400000000, 0.0000000000000000, 0.0000018500000000 ] - [ 0.0000077500000000, 0.0000000000000000, 0.0000017900000000 ] - [ -0.0000043000000000, 0.0000000000000000, 0.0000017500000000 ] - [ 0.0000041700000000, 0.0000000000000000, 0.0000020300000000 ] - [ 0.0000787100000000, 0.0000000900000000, 0.0001728500000000 ] - [ -0.0000743700000000, -0.0000000800000000, 0.0001815700000000 ] - [ 0.0000787100000000, -0.0000000900000000, 0.0001728500000000 ] - [ -0.0000743700000000, 0.0000000800000000, 0.0001815700000000 ] - [ -0.0015963800000000, 0.0000000000000000, -0.0034249000000000 ] - [ -0.0015528400000000, 0.0000000000000000, 0.0030631500000000 ] - [ 0.0000765800000000, 0.0000000000000000, -0.0007970300000000 ] - [ 0.0001016700000000, 0.0000000000000000, 0.0004382700000000 ] - [ 0.0000000200000000, 0.0000000000000000, 0.0001811200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001786800000000 ] - [ -0.0000001600000000, 0.0000000000000000, 0.0001812500000000 ] - [ 0.0000006400000000, 0.0000000000000000, 0.0001792800000000 ] - [ 0.0000003100000000, 0.0000002700000000, -0.0001823500000000 ] - [ -0.0000007900000000, 0.0000005200000000, -0.0001827400000000 ] - [ 0.0000003100000000, -0.0000002700000000, -0.0001823500000000 ] - [ -0.0000007900000000, -0.0000005200000000, -0.0001827400000000 ] - [ 0.0153544900000000, -0.0000960500000000, -0.0013788000000000 ] - [ -0.0146591700000000, -0.0000200700000000, -0.0014231100000000 ] - [ 0.0153544900000000, 0.0000960500000000, -0.0013788000000000 ] - [ -0.0146591700000000, 0.0000200700000000, -0.0014231100000000 ] - [ -0.0000133700000000, 0.0000000000000000, 0.0011700700000000 ] - [ 0.0000123700000000, 0.0000000000000000, 0.0017272500000000 ] - [ -0.0000065200000000, 0.0000000000000000, 0.0014266600000000 ] - [ 0.0000073100000000, 0.0000000000000000, 0.0014785600000000 ] - [ 0.0000037400000000, 0.0000000000000000, -0.0000232100000000 ] - [ -0.0000035500000000, 0.0000000000000000, 0.0000058700000000 ] - [ 0.0000059000000000, 0.0000000000000000, -0.0000174600000000 ] - [ -0.0000060700000000, 0.0000000000000000, 0.0000010100000000 ] - [ 0.0000101100000000, 0.0000000000000000, -0.0014530500000000 ] - [ -0.0000083600000000, 0.0000000000000000, -0.0014581700000000 ] - [ 0.0000037600000000, 0.0000000000000000, -0.0014582600000000 ] - [ -0.0000019000000000, 0.0000000000000000, -0.0014562100000000 ] - [ 0.0000207000000000, 0.0000018100000000, 0.0014479600000000 ] - [ -0.0000228700000000, 0.0000066100000000, 0.0014484600000000 ] - [ 0.0000207000000000, -0.0000018100000000, 0.0014479600000000 ] - [ -0.0000228700000000, -0.0000066100000000, 0.0014484600000000 ] - [ 0.0015053600000000, -0.0000030400000000, 0.0000315800000000 ] - [ -0.0013886700000000, -0.0000126300000000, -0.0000126300000000 ] - [ 0.0015053600000000, 0.0000030400000000, 0.0000315800000000 ] - [ -0.0013886700000000, 0.0000126300000000, -0.0000126300000000 ] - [ 0.0000265800000000, 0.0000017000000000, 0.0006712200000000 ] - [ -0.0000269700000000, -0.0000005100000000, 0.0006787700000000 ] - [ 0.0000265800000000, -0.0000017000000000, 0.0006712200000000 ] - [ -0.0000269700000000, 0.0000005100000000, 0.0006787700000000 ] - [ 0.0034606900000000, 0.0000000000000000, 0.0014673000000000 ] - [ 0.0039869300000000, 0.0000000000000000, -0.0023223600000000 ] - [ 0.0002958400000000, 0.0000000000000000, 0.0024546800000000 ] - [ 0.0003712900000000, 0.0000000000000000, -0.0037864800000000 ] - [ -0.0000404800000000, 0.0000000000000000, 0.0007912900000000 ] - [ -0.0000318400000000, 0.0000000000000000, 0.0005527700000000 ] - [ -0.0000140200000000, 0.0000000000000000, 0.0009462100000000 ] - [ -0.0000064600000000, 0.0000000000000000, 0.0004130300000000 ] - [ 0.0000025600000000, 0.0000000100000000, -0.0006819200000000 ] - [ -0.0000013700000000, -0.0000009800000000, -0.0006784800000000 ] - [ 0.0000025600000000, -0.0000000100000000, -0.0006819200000000 ] - [ -0.0000013700000000, 0.0000009800000000, -0.0006784800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.2162566700000000, 0.0019046400000000 ] - [ 0.0000000000000000, -0.0092540100000000, 0.0009377100000000 ] - [ 0.0000000000000000, 0.0533924100000000, 0.0009960800000000 ] - [ 0.0000000000000000, 0.0104563800000000, 0.0009029700000000 ] - [ -0.0231569700000000, 0.0129486800000000, 0.0061007700000000 ] - [ 0.0231569700000000, 0.0129486800000000, 0.0061007700000000 ] - [ 0.0228297100000000, 0.0129830500000000, -0.0042123400000000 ] - [ -0.0228297100000000, 0.0129830500000000, -0.0042123400000000 ] - [ -0.0000410300000000, 0.0000007900000000, -0.0009410300000000 ] - [ 0.0000410300000000, 0.0000007900000000, -0.0009410300000000 ] - [ 0.0000428500000000, -0.0000002300000000, -0.0008454700000000 ] - [ -0.0000428500000000, -0.0000002300000000, -0.0008454700000000 ] - [ 0.0000000000000000, -0.0001145900000000, -0.0008893100000000 ] - [ 0.0000000000000000, -0.0000301600000000, -0.0008967100000000 ] - [ 0.0000000000000000, 0.0001156500000000, -0.0008912300000000 ] - [ 0.0000000000000000, 0.0000297400000000, -0.0008940700000000 ] - [ 0.0000000000000000, 0.0056793300000000, -0.0194080400000000 ] - [ 0.0000000000000000, 0.0000373200000000, -0.0019813000000000 ] - [ 0.0000000000000000, 0.0057652200000000, 0.0184830600000000 ] - [ 0.0000000000000000, 0.0000484900000000, 0.0015174000000000 ] - [ -0.0000063400000000, -0.0011803100000000, 0.0002364900000000 ] - [ 0.0000063400000000, -0.0011803100000000, 0.0002364900000000 ] - [ -0.0000082700000000, 0.0011978500000000, 0.0002382200000000 ] - [ 0.0000082700000000, 0.0011978500000000, 0.0002382200000000 ] - [ 0.0000000000000000, -0.0031776800000000, -0.0000160700000000 ] - [ 0.0000000000000000, -0.0010075400000000, -0.0000331300000000 ] - [ 0.0000000000000000, 0.0046553000000000, -0.0000005500000000 ] - [ 0.0000000000000000, 0.0009314000000000, 0.0000028400000000 ] - [ 0.0000004300000000, -0.0000235300000000, -0.0018615000000000 ] - [ -0.0000004300000000, -0.0000235300000000, -0.0018615000000000 ] - [ -0.0000013400000000, 0.0000238400000000, -0.0018605500000000 ] - [ 0.0000013400000000, 0.0000238400000000, -0.0018605500000000 ] - [ 0.0000000000000000, 0.0144680300000000, 0.0212293500000000 ] - [ 0.0000000000000000, -0.0002378500000000, 0.0040739000000000 ] - [ 0.0000000000000000, 0.0145018700000000, -0.0173297100000000 ] - [ 0.0000000000000000, -0.0001727200000000, -0.0003164300000000 ] - [ -0.0007945700000000, -0.0000046800000000, 0.0006286900000000 ] - [ 0.0007945700000000, -0.0000046800000000, 0.0006286900000000 ] - [ 0.0007942300000000, 0.0000195000000000, -0.0006382800000000 ] - [ -0.0007942300000000, 0.0000195000000000, -0.0006382800000000 ] - [ -0.0000010900000000, 0.0000025200000000, 0.0008846900000000 ] - [ 0.0000010900000000, 0.0000025200000000, 0.0008846900000000 ] - [ -0.0000003100000000, -0.0000023500000000, 0.0008817900000000 ] - [ 0.0000003100000000, -0.0000023500000000, 0.0008817900000000 ] - [ 0.0000000000000000, -0.0000012800000000, 0.0008874600000000 ] - [ 0.0000000000000000, -0.0000008600000000, 0.0008811200000000 ] - [ 0.0000000000000000, 0.0000010300000000, 0.0008837300000000 ] - [ 0.0000000000000000, 0.0000007500000000, 0.0008837100000000 ] - [ 0.0000000000000000, -0.0001717800000000, -0.0008932700000000 ] - [ 0.0000000000000000, -0.0001163400000000, -0.0008925600000000 ] - [ 0.0000000000000000, 0.0002620100000000, -0.0008945800000000 ] - [ 0.0000000000000000, 0.0001177300000000, -0.0008994600000000 ] - [ -0.0000498700000000, -0.0000047600000000, -0.0008189100000000 ] - [ 0.0000498700000000, -0.0000047600000000, -0.0008189100000000 ] - [ 0.0000541900000000, -0.0000014200000000, -0.0009706400000000 ] - [ -0.0000541900000000, -0.0000014200000000, -0.0009706400000000 ] - [ -0.0000011100000000, -0.0000102900000000, -0.0002623100000000 ] - [ 0.0000011100000000, -0.0000102900000000, -0.0002623100000000 ] - [ -0.0000001500000000, 0.0000102100000000, -0.0002664600000000 ] - [ 0.0000001500000000, 0.0000102100000000, -0.0002664600000000 ] - [ 0.0000000000000000, 0.0000030000000000, 0.0003916900000000 ] - [ 0.0000000000000000, -0.0000007600000000, 0.0002978300000000 ] - [ 0.0000000000000000, 0.0000044000000000, 0.0000844900000000 ] - [ 0.0000000000000000, 0.0000021500000000, 0.0001709900000000 ] - [ -0.0000003800000000, -0.0000011000000000, -0.0000062700000000 ] - [ 0.0000003800000000, -0.0000011000000000, -0.0000062700000000 ] - [ -0.0000020500000000, 0.0000009900000000, -0.0000036800000000 ] - [ 0.0000020500000000, 0.0000009900000000, -0.0000036800000000 ] - [ 0.0000000000000000, 0.0003466300000000, -0.0001552400000000 ] - [ 0.0000000000000000, -0.0000029900000000, -0.0012873500000000 ] - [ 0.0000000000000000, 0.0003489700000000, -0.0035610300000000 ] - [ 0.0000000000000000, 0.0000047100000000, -0.0024345700000000 ] - [ -0.0000008500000000, -0.0000006700000000, 0.0018456300000000 ] - [ 0.0000008500000000, -0.0000006700000000, 0.0018456300000000 ] - [ -0.0000000800000000, 0.0000007500000000, 0.0018417100000000 ] - [ 0.0000000800000000, 0.0000007500000000, 0.0018417100000000 ] - [ 0.0000000000000000, -0.0000006200000000, -0.0000055500000000 ] - [ 0.0000000000000000, -0.0000018400000000, -0.0000047700000000 ] - [ 0.0000000000000000, 0.0000003500000000, -0.0000060300000000 ] - [ 0.0000000000000000, 0.0000019300000000, -0.0000045600000000 ] - [ 0.0000000000000000, 0.0000080100000000, 0.0024184600000000 ] - [ 0.0000000000000000, 0.0000017500000000, 0.0007943400000000 ] - [ 0.0000000000000000, 0.0000036700000000, -0.0020291600000000 ] - [ 0.0000000000000000, -0.0000018000000000, -0.0004418700000000 ] - [ -0.0000080400000000, 0.0044618800000000, -0.0002262600000000 ] - [ 0.0000080400000000, 0.0044618800000000, -0.0002262600000000 ] - [ 0.0000239800000000, -0.0037439900000000, -0.0001856000000000 ] - [ -0.0000239800000000, -0.0037439900000000, -0.0001856000000000 ] - [ 0.0000004700000000, 0.0000279600000000, 0.0001852500000000 ] - [ -0.0000004700000000, 0.0000279600000000, 0.0001852500000000 ] - [ 0.0000003200000000, -0.0000278300000000, 0.0001862200000000 ] - [ -0.0000003200000000, -0.0000278300000000, 0.0001862200000000 ] - [ 0.0000000000000000, 0.0000003800000000, -0.0001840900000000 ] - [ 0.0000000000000000, 0.0000002800000000, -0.0001798300000000 ] - [ 0.0000000000000000, -0.0000007500000000, -0.0001620400000000 ] - [ 0.0000000000000000, -0.0000009900000000, -0.0001646700000000 ] - [ 0.0000000000000000, 0.0289506900000000, -0.0205847100000000 ] - [ 0.0000000000000000, 0.0003561000000000, -0.0005070800000000 ] - [ 0.0000000000000000, 0.0239672200000000, 0.0165749200000000 ] - [ 0.0000000000000000, 0.0002761900000000, -0.0024777900000000 ] - [ 0.0000152800000000, 0.0002025700000000, 0.0014715100000000 ] - [ -0.0000152800000000, 0.0002025700000000, 0.0014715100000000 ] - [ 0.0000051100000000, -0.0002049800000000, 0.0014688900000000 ] - [ -0.0000051100000000, -0.0002049800000000, 0.0014688900000000 ] - [ 0.0000002000000000, 0.0000016900000000, 0.0000126400000000 ] - [ -0.0000002000000000, 0.0000016900000000, 0.0000126400000000 ] - [ -0.0000060700000000, -0.0000019400000000, 0.0000144400000000 ] - [ 0.0000060700000000, -0.0000019400000000, 0.0000144400000000 ] - [ -0.0000103300000000, -0.0000004400000000, -0.0014414600000000 ] - [ 0.0000103300000000, -0.0000004400000000, -0.0014414600000000 ] - [ 0.0000009400000000, 0.0000014300000000, -0.0014359200000000 ] - [ -0.0000009400000000, 0.0000014300000000, -0.0014359200000000 ] - [ 0.0000000000000000, 0.0000055500000000, 0.0010410200000000 ] - [ 0.0000000000000000, -0.0000124800000000, 0.0012967200000000 ] - [ 0.0000000000000000, 0.0000094300000000, 0.0018950900000000 ] - [ 0.0000000000000000, 0.0000116100000000, 0.0016490700000000 ] - [ 0.0000000000000000, -0.0005274600000000, -0.0086758300000000 ] - [ 0.0000000000000000, 0.0000151000000000, -0.0015776200000000 ] - [ 0.0000000000000000, -0.0005560600000000, 0.0087098800000000 ] - [ 0.0000000000000000, -0.0000371900000000, 0.0015748800000000 ] - [ 0.0000000000000000, -0.0000007800000000, 0.0007799600000000 ] - [ 0.0000000000000000, 0.0000026700000000, 0.0007438300000000 ] - [ 0.0000000000000000, 0.0000004500000000, 0.0006633600000000 ] - [ 0.0000000000000000, -0.0000034800000000, 0.0006836100000000 ] - [ -0.0001549700000000, 0.0155714900000000, -0.0006403800000000 ] - [ 0.0001549700000000, 0.0155714900000000, -0.0006403800000000 ] - [ 0.0000119900000000, -0.0087872500000000, -0.0007709300000000 ] - [ -0.0000119900000000, -0.0087872500000000, -0.0007709300000000 ] - [ -0.0000003300000000, 0.0006519200000000, 0.0007191400000000 ] - [ 0.0000003300000000, 0.0006519200000000, 0.0007191400000000 ] - [ 0.0000016800000000, -0.0006588600000000, 0.0007122600000000 ] - [ -0.0000016800000000, -0.0006588600000000, 0.0007122600000000 ] - [ 0.0000000000000000, 0.0000040700000000, -0.0006876200000000 ] - [ 0.0000000000000000, 0.0000007700000000, -0.0006874800000000 ] - [ 0.0000000000000000, -0.0000049200000000, -0.0006895400000000 ] - [ 0.0000000000000000, -0.0000000800000000, -0.0006899700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0657331400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0041684100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0068287900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014348400000000 ] - [ 0.0052041700000000, -0.0001434100000000, -0.0069531500000000 ] - [ -0.0052041700000000, -0.0001434100000000, -0.0069531500000000 ] - [ 0.0052041700000000, 0.0001434100000000, -0.0069531500000000 ] - [ -0.0052041700000000, 0.0001434100000000, -0.0069531500000000 ] - [ 0.0000295700000000, -0.0000490000000000, -0.0003564000000000 ] - [ -0.0000295700000000, -0.0000490000000000, -0.0003564000000000 ] - [ 0.0000295700000000, 0.0000490000000000, -0.0003564000000000 ] - [ -0.0000295700000000, 0.0000490000000000, -0.0003564000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003119600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003515700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003513800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003907900000000 ] - [ 0.0000000000000000, -0.0114917700000000, 0.0025329900000000 ] - [ 0.0000000000000000, -0.0001441600000000, -0.0026079500000000 ] - [ 0.0000000000000000, 0.0114917700000000, 0.0025329900000000 ] - [ 0.0000000000000000, 0.0001441600000000, -0.0026079500000000 ] - [ 0.0005325000000000, 0.0000000000000000, 0.0018171600000000 ] - [ -0.0005325000000000, 0.0000000000000000, 0.0018171600000000 ] - [ 0.0005234500000000, 0.0000000000000000, 0.0015142500000000 ] - [ -0.0005234500000000, 0.0000000000000000, 0.0015142500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014705300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022403800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017622600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005937300000000 ] - [ 0.0000106200000000, 0.0000000000000000, -0.0007534100000000 ] - [ -0.0000106200000000, 0.0000000000000000, -0.0007534100000000 ] - [ 0.0000098800000000, 0.0000000000000000, -0.0007896800000000 ] - [ -0.0000098800000000, 0.0000000000000000, -0.0007896800000000 ] - [ 0.0000000000000000, 0.0167759400000000, 0.0085838500000000 ] - [ 0.0000000000000000, 0.0028321800000000, -0.0012758400000000 ] - [ 0.0000000000000000, -0.0167759400000000, 0.0085838500000000 ] - [ 0.0000000000000000, -0.0028321800000000, -0.0012758400000000 ] - [ -0.0007783600000000, 0.0007638200000000, 0.0000756900000000 ] - [ 0.0007783600000000, 0.0007638200000000, 0.0000756900000000 ] - [ -0.0007783600000000, -0.0007638200000000, 0.0000756900000000 ] - [ 0.0007783600000000, -0.0007638200000000, 0.0000756900000000 ] - [ -0.0000006000000000, -0.0000024100000000, 0.0014278000000000 ] - [ 0.0000006000000000, -0.0000024100000000, 0.0014278000000000 ] - [ -0.0000006000000000, 0.0000024100000000, 0.0014278000000000 ] - [ 0.0000006000000000, 0.0000024100000000, 0.0014278000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014269600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014274200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014284500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014292800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002896600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003611600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002699300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003680700000000 ] - [ -0.0000791300000000, 0.0000091100000000, -0.0003671800000000 ] - [ 0.0000791300000000, 0.0000091100000000, -0.0003671800000000 ] - [ -0.0000791300000000, -0.0000091100000000, -0.0003671800000000 ] - [ 0.0000791300000000, -0.0000091100000000, -0.0003671800000000 ] - [ -0.0000037100000000, 0.0000000000000000, 0.0011515900000000 ] - [ 0.0000037100000000, 0.0000000000000000, 0.0011515900000000 ] - [ -0.0000039100000000, 0.0000000000000000, 0.0011435900000000 ] - [ 0.0000039100000000, 0.0000000000000000, 0.0011435900000000 ] - [ 0.0000000000000000, 0.0000007500000000, 0.0016791300000000 ] - [ 0.0000000000000000, 0.0000018600000000, 0.0015773400000000 ] - [ 0.0000000000000000, -0.0000007500000000, 0.0016791300000000 ] - [ 0.0000000000000000, -0.0000018600000000, 0.0015773400000000 ] - [ -0.0000000900000000, -0.0000032400000000, 0.0005288600000000 ] - [ 0.0000000900000000, -0.0000032400000000, 0.0005288600000000 ] - [ -0.0000000900000000, 0.0000032400000000, 0.0005288600000000 ] - [ 0.0000000900000000, 0.0000032400000000, 0.0005288600000000 ] - [ 0.0000000000000000, 0.0002535700000000, -0.0004242000000000 ] - [ 0.0000000000000000, 0.0002376500000000, -0.0013712000000000 ] - [ 0.0000000000000000, -0.0002535700000000, -0.0004242000000000 ] - [ 0.0000000000000000, -0.0002376500000000, -0.0013712000000000 ] - [ -0.0000004800000000, 0.0000000000000000, 0.0029556500000000 ] - [ 0.0000004800000000, 0.0000000000000000, 0.0029556500000000 ] - [ 0.0000006400000000, 0.0000000000000000, 0.0029550800000000 ] - [ -0.0000006400000000, 0.0000000000000000, 0.0029550800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005300900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005297700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005274900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005267600000000 ] - [ 0.0000000000000000, 0.0000561400000000, -0.0010363400000000 ] - [ 0.0000000000000000, 0.0000433900000000, 0.0001603400000000 ] - [ 0.0000000000000000, -0.0000561400000000, -0.0010363400000000 ] - [ 0.0000000000000000, -0.0000433900000000, 0.0001603400000000 ] - [ -0.0041533600000000, 0.0000000000000000, -0.0021691900000000 ] - [ 0.0041533600000000, 0.0000000000000000, -0.0021691900000000 ] - [ -0.0015779500000000, 0.0000000000000000, 0.0000758000000000 ] - [ 0.0015779500000000, 0.0000000000000000, 0.0000758000000000 ] - [ 0.0000129900000000, 0.0000000000000000, -0.0004235800000000 ] - [ -0.0000129900000000, 0.0000000000000000, -0.0004235800000000 ] - [ 0.0000129000000000, 0.0000000000000000, -0.0004205800000000 ] - [ -0.0000129000000000, 0.0000000000000000, -0.0004205800000000 ] - [ 0.0000000000000000, 0.0000000100000000, -0.0007867500000000 ] - [ 0.0000000000000000, 0.0000004200000000, -0.0007776500000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0007867500000000 ] - [ 0.0000000000000000, -0.0000004200000000, -0.0007776500000000 ] - [ 0.0000000000000000, -0.0018507900000000, 0.0274850100000000 ] - [ 0.0000000000000000, -0.0013015900000000, 0.0028475300000000 ] - [ 0.0000000000000000, 0.0018507900000000, 0.0274850100000000 ] - [ 0.0000000000000000, 0.0013015900000000, 0.0028475300000000 ] - [ -0.0000847700000000, 0.0000000000000000, -0.0002286100000000 ] - [ 0.0000847700000000, 0.0000000000000000, -0.0002286100000000 ] - [ -0.0000835900000000, 0.0000000000000000, -0.0000257300000000 ] - [ 0.0000835900000000, 0.0000000000000000, -0.0000257300000000 ] - [ -0.0000001200000000, 0.0000000000000000, -0.0015842700000000 ] - [ 0.0000001200000000, 0.0000000000000000, -0.0015842700000000 ] - [ -0.0000016400000000, 0.0000000000000000, -0.0015679300000000 ] - [ 0.0000016400000000, 0.0000000000000000, -0.0015679300000000 ] - [ 0.0000036800000000, 0.0000000000000000, -0.0030505100000000 ] - [ -0.0000036800000000, 0.0000000000000000, -0.0030505100000000 ] - [ 0.0000019300000000, 0.0000000000000000, -0.0030456500000000 ] - [ -0.0000019300000000, 0.0000000000000000, -0.0030456500000000 ] - [ 0.0000000000000000, 0.0000185600000000, -0.0002421600000000 ] - [ 0.0000000000000000, -0.0000067000000000, 0.0000368800000000 ] - [ 0.0000000000000000, -0.0000185600000000, -0.0002421600000000 ] - [ 0.0000000000000000, 0.0000067000000000, 0.0000368800000000 ] - [ 0.0000000000000000, -0.0008229100000000, -0.0043247000000000 ] - [ 0.0000000000000000, -0.0018638700000000, 0.0009053700000000 ] - [ 0.0000000000000000, 0.0008229100000000, -0.0043247000000000 ] - [ 0.0000000000000000, 0.0018638700000000, 0.0009053700000000 ] - [ 0.0000000000000000, 0.0000201900000000, -0.0004107200000000 ] - [ 0.0000000000000000, 0.0000183700000000, -0.0003738300000000 ] - [ 0.0000000000000000, -0.0000201900000000, -0.0004107200000000 ] - [ 0.0000000000000000, -0.0000183700000000, -0.0003738300000000 ] - [ -0.0007326800000000, 0.0000000000000000, 0.0132489900000000 ] - [ 0.0007326800000000, 0.0000000000000000, 0.0132489900000000 ] - [ 0.0005745400000000, 0.0000000000000000, 0.0069765100000000 ] - [ -0.0005745400000000, 0.0000000000000000, 0.0069765100000000 ] - [ 0.0002176100000000, 0.0000000000000000, -0.0006344100000000 ] - [ -0.0002176100000000, 0.0000000000000000, -0.0006344100000000 ] - [ 0.0004829200000000, 0.0000000000000000, -0.0003096500000000 ] - [ -0.0004829200000000, 0.0000000000000000, -0.0003096500000000 ] - [ 0.0000000000000000, -0.0000001700000000, -0.0018250700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018217100000000 ] - [ 0.0000000000000000, 0.0000001700000000, -0.0018250700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018217100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0667090700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0059030600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0085635200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0031942200000000 ] - [ -0.0051060200000000, 0.0000765600000000, 0.0086969900000000 ] - [ 0.0051060200000000, 0.0000765600000000, 0.0086969900000000 ] - [ -0.0051060200000000, -0.0000765600000000, 0.0086969900000000 ] - [ 0.0051060200000000, -0.0000765600000000, 0.0086969900000000 ] - [ -0.0000288600000000, 0.0000448600000000, -0.0014212200000000 ] - [ 0.0000288600000000, 0.0000448600000000, -0.0014212200000000 ] - [ -0.0000288600000000, -0.0000448600000000, -0.0014212200000000 ] - [ 0.0000288600000000, -0.0000448600000000, -0.0014212200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014663000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014272600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014260200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013885000000000 ] - [ 0.0000000000000000, 0.0116520800000000, -0.0030941500000000 ] - [ 0.0000000000000000, 0.0001469200000000, 0.0021055800000000 ] - [ 0.0000000000000000, -0.0116520800000000, -0.0030941500000000 ] - [ 0.0000000000000000, -0.0001469200000000, 0.0021055800000000 ] - [ -0.0005321300000000, 0.0000000000000000, -0.0013159700000000 ] - [ 0.0005321300000000, 0.0000000000000000, -0.0013159700000000 ] - [ -0.0005245100000000, 0.0000000000000000, -0.0010139200000000 ] - [ 0.0005245100000000, 0.0000000000000000, -0.0010139200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014643500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022184100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017503500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005890100000000 ] - [ -0.0000093600000000, 0.0000000000000000, -0.0029647200000000 ] - [ 0.0000093600000000, 0.0000000000000000, -0.0029647200000000 ] - [ -0.0000108800000000, 0.0000000000000000, -0.0029284400000000 ] - [ 0.0000108800000000, 0.0000000000000000, -0.0029284400000000 ] - [ 0.0000000000000000, -0.0165698100000000, -0.0048237200000000 ] - [ 0.0000000000000000, -0.0027961500000000, 0.0049791600000000 ] - [ 0.0000000000000000, 0.0165698100000000, -0.0048237200000000 ] - [ 0.0000000000000000, 0.0027961500000000, 0.0049791600000000 ] - [ 0.0007772800000000, -0.0007567000000000, -0.0000770500000000 ] - [ -0.0007772800000000, -0.0007567000000000, -0.0000770500000000 ] - [ 0.0007772800000000, 0.0007567000000000, -0.0000770500000000 ] - [ -0.0007772800000000, 0.0007567000000000, -0.0000770500000000 ] - [ 0.0000004600000000, -0.0000008600000000, 0.0003538200000000 ] - [ -0.0000004600000000, -0.0000008600000000, 0.0003538200000000 ] - [ 0.0000004600000000, 0.0000008600000000, 0.0003538200000000 ] - [ -0.0000004600000000, 0.0000008600000000, 0.0003538200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003524300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003520900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003535300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003545900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014871900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014141500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015061600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014104500000000 ] - [ 0.0000770300000000, -0.0000103000000000, -0.0014098000000000 ] - [ -0.0000770300000000, -0.0000103000000000, -0.0014098000000000 ] - [ 0.0000770300000000, 0.0000103000000000, -0.0014098000000000 ] - [ -0.0000770300000000, 0.0000103000000000, -0.0014098000000000 ] - [ 0.0000042300000000, 0.0000000000000000, -0.0016412400000000 ] - [ -0.0000042300000000, 0.0000000000000000, -0.0016412400000000 ] - [ 0.0000043600000000, 0.0000000000000000, -0.0016380600000000 ] - [ -0.0000043600000000, 0.0000000000000000, -0.0016380600000000 ] - [ 0.0000000000000000, -0.0000004300000000, -0.0011604100000000 ] - [ 0.0000000000000000, -0.0000010900000000, -0.0010756500000000 ] - [ 0.0000000000000000, 0.0000004300000000, -0.0011604100000000 ] - [ 0.0000000000000000, 0.0000010900000000, -0.0010756500000000 ] - [ -0.0000009200000000, 0.0000024000000000, -0.0005255000000000 ] - [ 0.0000009200000000, 0.0000024000000000, -0.0005255000000000 ] - [ -0.0000009200000000, -0.0000024000000000, -0.0005255000000000 ] - [ 0.0000009200000000, -0.0000024000000000, -0.0005255000000000 ] - [ 0.0000000000000000, -0.0002502100000000, -0.0033048800000000 ] - [ 0.0000000000000000, -0.0002377900000000, -0.0023475500000000 ] - [ 0.0000000000000000, 0.0002502100000000, -0.0033048800000000 ] - [ 0.0000000000000000, 0.0002377900000000, -0.0023475500000000 ] - [ -0.0000009300000000, 0.0000000000000000, 0.0007767300000000 ] - [ 0.0000009300000000, 0.0000000000000000, 0.0007767300000000 ] - [ -0.0000004800000000, 0.0000000000000000, 0.0007799500000000 ] - [ 0.0000004800000000, 0.0000000000000000, 0.0007799500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005268000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005261900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005257300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005235700000000 ] - [ 0.0000000000000000, -0.0000551800000000, 0.0013905200000000 ] - [ 0.0000000000000000, -0.0000428800000000, 0.0001925700000000 ] - [ 0.0000000000000000, 0.0000551800000000, 0.0013905200000000 ] - [ 0.0000000000000000, 0.0000428800000000, 0.0001925700000000 ] - [ 0.0041419600000000, 0.0000000000000000, 0.0017814400000000 ] - [ -0.0041419600000000, 0.0000000000000000, 0.0017814400000000 ] - [ 0.0015804200000000, 0.0000000000000000, -0.0004441900000000 ] - [ -0.0015804200000000, 0.0000000000000000, -0.0004441900000000 ] - [ -0.0000121100000000, 0.0000000000000000, 0.0007824200000000 ] - [ 0.0000121100000000, 0.0000000000000000, 0.0007824200000000 ] - [ -0.0000129000000000, 0.0000000000000000, 0.0007811800000000 ] - [ 0.0000129000000000, 0.0000000000000000, 0.0007811800000000 ] - [ 0.0000000000000000, 0.0000001800000000, 0.0004283700000000 ] - [ 0.0000000000000000, 0.0000003400000000, 0.0004204600000000 ] - [ 0.0000000000000000, -0.0000001800000000, 0.0004283700000000 ] - [ 0.0000000000000000, -0.0000003400000000, 0.0004204600000000 ] - [ 0.0000000000000000, 0.0018946200000000, -0.0302971800000000 ] - [ 0.0000000000000000, 0.0012778800000000, -0.0057582800000000 ] - [ 0.0000000000000000, -0.0018946200000000, -0.0302971800000000 ] - [ 0.0000000000000000, -0.0012778800000000, -0.0057582800000000 ] - [ 0.0000831800000000, 0.0000000000000000, 0.0031380700000000 ] - [ -0.0000831800000000, 0.0000000000000000, 0.0031380700000000 ] - [ 0.0000841200000000, 0.0000000000000000, 0.0029428300000000 ] - [ -0.0000841200000000, 0.0000000000000000, 0.0029428300000000 ] - [ 0.0000016500000000, 0.0000000000000000, 0.0015718100000000 ] - [ -0.0000016500000000, 0.0000000000000000, 0.0015718100000000 ] - [ 0.0000017400000000, 0.0000000000000000, 0.0015562000000000 ] - [ -0.0000017400000000, 0.0000000000000000, 0.0015562000000000 ] - [ -0.0000008700000000, 0.0000000000000000, 0.0001278800000000 ] - [ 0.0000008700000000, 0.0000000000000000, 0.0001278800000000 ] - [ -0.0000003500000000, 0.0000000000000000, 0.0001218900000000 ] - [ 0.0000003500000000, 0.0000000000000000, 0.0001218900000000 ] - [ 0.0000000000000000, -0.0000155100000000, 0.0031494200000000 ] - [ 0.0000000000000000, 0.0000060400000000, 0.0028887500000000 ] - [ 0.0000000000000000, 0.0000155100000000, 0.0031494200000000 ] - [ 0.0000000000000000, -0.0000060400000000, 0.0028887500000000 ] - [ 0.0000000000000000, 0.0008047800000000, 0.0043227900000000 ] - [ 0.0000000000000000, 0.0018497600000000, -0.0009063300000000 ] - [ 0.0000000000000000, -0.0008047800000000, 0.0043227900000000 ] - [ 0.0000000000000000, -0.0018497600000000, -0.0009063300000000 ] - [ 0.0000000000000000, -0.0000164600000000, 0.0018221900000000 ] - [ 0.0000000000000000, -0.0000194400000000, 0.0017904600000000 ] - [ 0.0000000000000000, 0.0000164600000000, 0.0018221900000000 ] - [ 0.0000000000000000, 0.0000194400000000, 0.0017904600000000 ] - [ 0.0003125500000000, 0.0000000000000000, -0.0142648200000000 ] - [ -0.0003125500000000, 0.0000000000000000, -0.0142648200000000 ] - [ -0.0005646400000000, 0.0000000000000000, -0.0083246400000000 ] - [ 0.0005646400000000, 0.0000000000000000, -0.0083246400000000 ] - [ -0.0002168500000000, 0.0000000000000000, 0.0020375700000000 ] - [ 0.0002168500000000, 0.0000000000000000, 0.0020375700000000 ] - [ -0.0004797900000000, 0.0000000000000000, 0.0017218300000000 ] - [ 0.0004797900000000, 0.0000000000000000, 0.0017218300000000 ] - [ 0.0000000000000000, -0.0000018500000000, 0.0004006900000000 ] - [ 0.0000000000000000, -0.0000023500000000, 0.0004038600000000 ] - [ 0.0000000000000000, 0.0000018500000000, 0.0004006900000000 ] - [ 0.0000000000000000, 0.0000023500000000, 0.0004038600000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0033204900000000, 0.0000554100000000, 0.0008739400000000 ] - [ 0.0011380300000000, -0.0000045200000000, 0.0009023500000000 ] - [ -0.0033204900000000, -0.0000554100000000, 0.0008739400000000 ] - [ 0.0011380300000000, 0.0000045200000000, 0.0009023500000000 ] - [ 0.0057261400000000, 0.0000000000000000, -0.0106060200000000 ] - [ 0.0057197900000000, 0.0000000000000000, 0.0125373400000000 ] - [ 0.0000553700000000, 0.0000000000000000, 0.0007515500000000 ] - [ 0.0000304200000000, 0.0000000000000000, 0.0010426600000000 ] - [ 0.0000206400000000, 0.0000000000000000, -0.0003604500000000 ] - [ 0.0000167800000000, 0.0000000000000000, -0.0014282400000000 ] - [ -0.0000190500000000, 0.0000000000000000, -0.0003692600000000 ] - [ -0.0000224100000000, 0.0000000000000000, -0.0014192100000000 ] - [ -0.0011805100000000, 0.0000009900000000, -0.0008925900000000 ] - [ 0.0011975900000000, 0.0000006800000000, -0.0008961500000000 ] - [ -0.0011805100000000, -0.0000009900000000, -0.0008925900000000 ] - [ 0.0011975900000000, -0.0000006800000000, -0.0008961500000000 ] - [ -0.0276463000000000, 0.0000000000000000, 0.0003554900000000 ] - [ 0.0049001800000000, 0.0000000000000000, -0.0002288700000000 ] - [ -0.0013269800000000, 0.0000000000000000, -0.0002409900000000 ] - [ 0.0010038100000000, 0.0000000000000000, -0.0002610500000000 ] - [ 0.0007585900000000, 0.0014585900000000, 0.0035731500000000 ] - [ 0.0007550700000000, -0.0014723300000000, -0.0030721000000000 ] - [ 0.0007585900000000, -0.0014585900000000, 0.0035731500000000 ] - [ 0.0007550700000000, 0.0014723300000000, -0.0030721000000000 ] - [ -0.0000884700000000, 0.0000070300000000, -0.0000039300000000 ] - [ 0.0000587300000000, -0.0000006600000000, -0.0000000500000000 ] - [ -0.0000884700000000, -0.0000070300000000, -0.0000039300000000 ] - [ 0.0000587300000000, 0.0000006600000000, -0.0000000500000000 ] - [ 0.0000058400000000, 0.0000131100000000, -0.0014686600000000 ] - [ 0.0000053200000000, -0.0000121700000000, -0.0022560500000000 ] - [ 0.0000058400000000, -0.0000131100000000, -0.0014686600000000 ] - [ 0.0000053200000000, 0.0000121700000000, -0.0022560500000000 ] - [ 0.0000311400000000, 0.0000000000000000, 0.0017692700000000 ] - [ 0.0017747600000000, 0.0000000000000000, 0.0018662700000000 ] - [ -0.0002683700000000, 0.0000000000000000, 0.0018556300000000 ] - [ 0.0003317300000000, 0.0000000000000000, 0.0018703600000000 ] - [ 0.0000812400000000, 0.0000000000000000, -0.0000524800000000 ] - [ 0.0000598200000000, 0.0000000000000000, 0.0000469200000000 ] - [ 0.0000039400000000, 0.0000000000000000, -0.0001470800000000 ] - [ -0.0000014700000000, 0.0000000000000000, 0.0001475100000000 ] - [ -0.0000011800000000, 0.0000000000000000, 0.0008926200000000 ] - [ 0.0000007300000000, 0.0000000000000000, 0.0008868600000000 ] - [ -0.0000013400000000, 0.0000000000000000, 0.0008920000000000 ] - [ 0.0000005400000000, 0.0000000000000000, 0.0008857600000000 ] - [ -0.0000100100000000, -0.0000004200000000, 0.0008896900000000 ] - [ 0.0000099100000000, -0.0000005800000000, 0.0008888000000000 ] - [ -0.0000100100000000, 0.0000004200000000, 0.0008896900000000 ] - [ 0.0000099100000000, 0.0000005800000000, 0.0008888000000000 ] - [ -0.0000041400000000, 0.0000000800000000, -0.0008945400000000 ] - [ 0.0000031700000000, 0.0000013300000000, -0.0008959300000000 ] - [ -0.0000041400000000, -0.0000000800000000, -0.0008945400000000 ] - [ 0.0000031700000000, -0.0000013300000000, -0.0008959300000000 ] - [ 0.0000034400000000, 0.0000000000000000, -0.0008948100000000 ] - [ 0.0000035000000000, 0.0000000000000000, -0.0008938200000000 ] - [ 0.0000018600000000, 0.0000000000000000, -0.0008962200000000 ] - [ -0.0000010600000000, 0.0000000000000000, -0.0008952900000000 ] - [ -0.0000005900000000, -0.0000003200000000, -0.0002631400000000 ] - [ 0.0000003100000000, -0.0000004600000000, -0.0002648600000000 ] - [ -0.0000005900000000, 0.0000003200000000, -0.0002631400000000 ] - [ 0.0000003100000000, 0.0000004600000000, -0.0002648600000000 ] - [ -0.0000012500000000, 0.0000000000000000, 0.0002446200000000 ] - [ 0.0000016700000000, 0.0000000000000000, 0.0002609000000000 ] - [ -0.0000015700000000, 0.0000000000000000, 0.0002603100000000 ] - [ 0.0000015500000000, 0.0000000000000000, 0.0002499900000000 ] - [ -0.0000011800000000, 0.0000000000000000, 0.0000278100000000 ] - [ 0.0000006900000000, 0.0000000000000000, -0.0000308000000000 ] - [ -0.0000016900000000, 0.0000000000000000, 0.0000304400000000 ] - [ 0.0000007600000000, 0.0000000000000000, -0.0000327100000000 ] - [ -0.0000058200000000, 0.0000000000000000, -0.0018788300000000 ] - [ 0.0000611200000000, 0.0000000000000000, -0.0018556100000000 ] - [ -0.0000233100000000, 0.0000000000000000, -0.0018642200000000 ] - [ 0.0000279200000000, 0.0000000000000000, -0.0018613500000000 ] - [ -0.0000007600000000, -0.0000002800000000, 0.0019234500000000 ] - [ 0.0000008100000000, 0.0000003800000000, 0.0017914600000000 ] - [ -0.0000007600000000, 0.0000002800000000, 0.0019234500000000 ] - [ 0.0000008100000000, -0.0000003800000000, 0.0017914600000000 ] - [ -0.0000772700000000, 0.0000002100000000, -0.0000016900000000 ] - [ 0.0000779500000000, -0.0000000100000000, -0.0000009700000000 ] - [ -0.0000772700000000, -0.0000002100000000, -0.0000016900000000 ] - [ 0.0000779500000000, 0.0000000100000000, -0.0000009700000000 ] - [ 0.0031461500000000, 0.0000000000000000, 0.0002338800000000 ] - [ -0.0017885400000000, 0.0000000000000000, 0.0001855400000000 ] - [ 0.0007371600000000, 0.0000000000000000, 0.0001758300000000 ] - [ -0.0006767500000000, 0.0000000000000000, 0.0001786800000000 ] - [ -0.0013295200000000, -0.0034937500000000, -0.0001293500000000 ] - [ -0.0012727700000000, 0.0034693200000000, -0.0002539500000000 ] - [ -0.0013295200000000, 0.0034937500000000, -0.0001293500000000 ] - [ -0.0012727700000000, -0.0034693200000000, -0.0002539500000000 ] - [ 0.0000002200000000, -0.0000003800000000, 0.0001838000000000 ] - [ -0.0000000200000000, -0.0000002500000000, 0.0001845800000000 ] - [ 0.0000002200000000, 0.0000003800000000, 0.0001838000000000 ] - [ -0.0000000200000000, 0.0000002500000000, 0.0001845800000000 ] - [ 0.0000012500000000, 0.0000000000000000, -0.0001772200000000 ] - [ -0.0000016400000000, 0.0000000000000000, -0.0001776600000000 ] - [ 0.0000015500000000, 0.0000000000000000, -0.0001781000000000 ] - [ -0.0000016100000000, 0.0000000000000000, -0.0001774000000000 ] - [ 0.0244468700000000, 0.0000000000000000, -0.0020987500000000 ] - [ -0.0098141300000000, 0.0000000000000000, -0.0015033900000000 ] - [ 0.0009152100000000, 0.0000000000000000, -0.0014784000000000 ] - [ -0.0009307300000000, 0.0000000000000000, -0.0014723600000000 ] - [ -0.0000223800000000, -0.0000668900000000, -0.0010890300000000 ] - [ -0.0000198100000000, 0.0000640800000000, 0.0040120100000000 ] - [ -0.0000223800000000, 0.0000668900000000, -0.0010890300000000 ] - [ -0.0000198100000000, -0.0000640800000000, 0.0040120100000000 ] - [ 0.0000004200000000, 0.0000014200000000, -0.0001834100000000 ] - [ -0.0000010200000000, -0.0000016700000000, 0.0001926000000000 ] - [ 0.0000004200000000, -0.0000014200000000, -0.0001834100000000 ] - [ -0.0000010200000000, 0.0000016700000000, 0.0001926000000000 ] - [ 0.0000014800000000, 0.0000010300000000, -0.0014578300000000 ] - [ -0.0000008900000000, -0.0000002700000000, -0.0014351600000000 ] - [ 0.0000014800000000, -0.0000010300000000, -0.0014578300000000 ] - [ -0.0000008900000000, 0.0000002700000000, -0.0014351600000000 ] - [ 0.0000021400000000, 0.0000000000000000, 0.0014660400000000 ] - [ -0.0000018400000000, 0.0000000000000000, 0.0014516600000000 ] - [ 0.0000028100000000, 0.0000000000000000, 0.0014537200000000 ] - [ -0.0000043400000000, 0.0000000000000000, 0.0014645700000000 ] - [ 0.0001697300000000, 0.0000000000000000, 0.0000379000000000 ] - [ -0.0002312600000000, 0.0000000000000000, -0.0000051900000000 ] - [ 0.0001748200000000, 0.0000000000000000, 0.0000056400000000 ] - [ -0.0001880800000000, 0.0000000000000000, -0.0000035900000000 ] - [ 0.0004730700000000, 0.0000000000000000, 0.0007125900000000 ] - [ -0.0004717700000000, 0.0000000000000000, 0.0007086700000000 ] - [ 0.0004498000000000, 0.0000000000000000, 0.0007100000000000 ] - [ -0.0004499000000000, 0.0000000000000000, 0.0007082400000000 ] - [ 0.0000163300000000, -0.0012828500000000, 0.0004990300000000 ] - [ 0.0000490100000000, 0.0012788300000000, -0.0019149500000000 ] - [ 0.0000163300000000, 0.0012828500000000, 0.0004990300000000 ] - [ 0.0000490100000000, -0.0012788300000000, -0.0019149500000000 ] - [ -0.0000028500000000, 0.0000068100000000, 0.0007285700000000 ] - [ 0.0000029500000000, -0.0000103700000000, 0.0006844000000000 ] - [ -0.0000028500000000, -0.0000068100000000, 0.0007285700000000 ] - [ 0.0000029500000000, 0.0000103700000000, 0.0006844000000000 ] - [ 0.0000334300000000, 0.0000000000000000, -0.0006956700000000 ] - [ -0.0000332400000000, 0.0000000000000000, -0.0006949600000000 ] - [ 0.0000356600000000, 0.0000000000000000, -0.0006972500000000 ] - [ -0.0000328700000000, 0.0000000000000000, -0.0006970200000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0190489400000000, 0.0036527500000000 ] - [ 0.0000000000000000, -0.0017657900000000, -0.0014850300000000 ] - [ 0.0000000000000000, 0.0190489400000000, 0.0036527500000000 ] - [ 0.0000000000000000, 0.0017657900000000, -0.0014850300000000 ] - [ -0.0190489400000000, 0.0000000000000000, 0.0036527500000000 ] - [ 0.0190489400000000, 0.0000000000000000, 0.0036527500000000 ] - [ -0.0017657900000000, 0.0000000000000000, -0.0014850300000000 ] - [ 0.0017657900000000, 0.0000000000000000, -0.0014850300000000 ] - [ 0.0004345200000000, 0.0000000000000000, 0.0006849100000000 ] - [ -0.0004345200000000, 0.0000000000000000, 0.0006849100000000 ] - [ 0.0000302400000000, 0.0000000000000000, 0.0003791000000000 ] - [ -0.0000302400000000, 0.0000000000000000, 0.0003791000000000 ] - [ 0.0000000000000000, 0.0004345200000000, 0.0006849100000000 ] - [ 0.0000000000000000, 0.0000302400000000, 0.0003791000000000 ] - [ 0.0000000000000000, -0.0004345200000000, 0.0006849100000000 ] - [ 0.0000000000000000, -0.0000302400000000, 0.0003791000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3249523200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0145192400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0145192400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0090529400000000 ] - [ 0.0033178200000000, 0.0033178200000000, 0.0032533900000000 ] - [ -0.0033178200000000, 0.0033178200000000, 0.0032533900000000 ] - [ 0.0033178200000000, -0.0033178200000000, 0.0032533900000000 ] - [ -0.0033178200000000, -0.0033178200000000, 0.0032533900000000 ] - [ 0.0000000000000000, -0.0013418800000000, 0.0015786400000000 ] - [ 0.0000000000000000, -0.0004072100000000, 0.0009379600000000 ] - [ 0.0000000000000000, 0.0013418800000000, 0.0015786400000000 ] - [ 0.0000000000000000, 0.0004072100000000, 0.0009379600000000 ] - [ 0.0000723300000000, 0.0000723300000000, 0.0009098900000000 ] - [ -0.0000723300000000, 0.0000723300000000, 0.0009098900000000 ] - [ 0.0000723300000000, -0.0000723300000000, 0.0009098900000000 ] - [ -0.0000723300000000, -0.0000723300000000, 0.0009098900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0205932100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025068500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025068500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011448100000000 ] - [ -0.0013418800000000, 0.0000000000000000, 0.0015786400000000 ] - [ 0.0013418800000000, 0.0000000000000000, 0.0015786400000000 ] - [ -0.0004072100000000, 0.0000000000000000, 0.0009379600000000 ] - [ 0.0004072100000000, 0.0000000000000000, 0.0009379600000000 ] - [ -0.0000009900000000, 0.0000000000000000, 0.0022803400000000 ] - [ 0.0000009900000000, 0.0000000000000000, 0.0022803400000000 ] - [ -0.0000007800000000, 0.0000000000000000, 0.0022778800000000 ] - [ 0.0000007800000000, 0.0000000000000000, 0.0022778800000000 ] - [ 0.0000000000000000, -0.0000009900000000, 0.0022803400000000 ] - [ 0.0000000000000000, -0.0000007800000000, 0.0022778800000000 ] - [ 0.0000000000000000, 0.0000009900000000, 0.0022803400000000 ] - [ 0.0000000000000000, 0.0000007800000000, 0.0022778800000000 ] - [ 0.0000000000000000, -0.0001538700000000, 0.0005370400000000 ] - [ 0.0000000000000000, -0.0000647900000000, 0.0004481700000000 ] - [ 0.0000000000000000, 0.0001538700000000, 0.0005370400000000 ] - [ 0.0000000000000000, 0.0000647900000000, 0.0004481700000000 ] - [ -0.0001538700000000, 0.0000000000000000, 0.0005370400000000 ] - [ 0.0001538700000000, 0.0000000000000000, 0.0005370400000000 ] - [ -0.0000647900000000, 0.0000000000000000, 0.0004481700000000 ] - [ 0.0000647900000000, 0.0000000000000000, 0.0004481700000000 ] - [ -0.0000063600000000, -0.0000063600000000, 0.0033311700000000 ] - [ 0.0000063600000000, -0.0000063600000000, 0.0033311700000000 ] - [ -0.0000063600000000, 0.0000063600000000, 0.0033311700000000 ] - [ 0.0000063600000000, 0.0000063600000000, 0.0033311700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0040416500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0038198600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0038198600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0037703000000000 ] - [ -0.0000001400000000, 0.0000000000000000, 0.0013726100000000 ] - [ 0.0000001400000000, 0.0000000000000000, 0.0013726100000000 ] - [ 0.0000076000000000, 0.0000000000000000, 0.0013646100000000 ] - [ -0.0000076000000000, 0.0000000000000000, 0.0013646100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030099700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006294000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006294000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001587600000000 ] - [ 0.0000007100000000, 0.0000007100000000, 0.0046695900000000 ] - [ -0.0000007100000000, 0.0000007100000000, 0.0046695900000000 ] - [ 0.0000007100000000, -0.0000007100000000, 0.0046695900000000 ] - [ -0.0000007100000000, -0.0000007100000000, 0.0046695900000000 ] - [ 0.0000000000000000, -0.0000001400000000, 0.0013726100000000 ] - [ 0.0000000000000000, 0.0000076000000000, 0.0013646100000000 ] - [ 0.0000000000000000, 0.0000001400000000, 0.0013726100000000 ] - [ 0.0000000000000000, -0.0000076000000000, 0.0013646100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0136012000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015518300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015518300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024817600000000 ] - [ -0.0039402800000000, -0.0039402800000000, 0.0063166300000000 ] - [ 0.0039402800000000, -0.0039402800000000, 0.0063166300000000 ] - [ -0.0039402800000000, 0.0039402800000000, 0.0063166300000000 ] - [ 0.0039402800000000, 0.0039402800000000, 0.0063166300000000 ] - [ 0.0000174300000000, 0.0000174300000000, -0.0013742500000000 ] - [ -0.0000174300000000, 0.0000174300000000, -0.0013742500000000 ] - [ 0.0000174300000000, -0.0000174300000000, -0.0013742500000000 ] - [ -0.0000174300000000, -0.0000174300000000, -0.0013742500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017512400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017368700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017368700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017290900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.2624337500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0127978700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0127978700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0079519400000000 ] - [ -0.0006259100000000, -0.0006259100000000, -0.0025790800000000 ] - [ 0.0006259100000000, -0.0006259100000000, -0.0025790800000000 ] - [ -0.0006259100000000, 0.0006259100000000, -0.0025790800000000 ] - [ 0.0006259100000000, 0.0006259100000000, -0.0025790800000000 ] - [ -0.0000096600000000, -0.0000096600000000, -0.0040595200000000 ] - [ 0.0000096600000000, -0.0000096600000000, -0.0040595200000000 ] - [ -0.0000096600000000, 0.0000096600000000, -0.0040595200000000 ] - [ 0.0000096600000000, 0.0000096600000000, -0.0040595200000000 ] - [ -0.0000012000000000, -0.0000012000000000, -0.0055460200000000 ] - [ 0.0000012000000000, -0.0000012000000000, -0.0055460200000000 ] - [ -0.0000012000000000, 0.0000012000000000, -0.0055460200000000 ] - [ 0.0000012000000000, 0.0000012000000000, -0.0055460200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0031772700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025539800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025539800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024138500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0097237300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028650900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028650900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017434500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025529400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021428800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021428800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019950000000000 ] - [ 0.0034234900000000, 0.0034234900000000, -0.0020704300000000 ] - [ -0.0034234900000000, 0.0034234900000000, -0.0020704300000000 ] - [ 0.0034234900000000, -0.0034234900000000, -0.0020704300000000 ] - [ -0.0034234900000000, -0.0034234900000000, -0.0020704300000000 ] - [ 0.0003736300000000, 0.0003736300000000, -0.0020825000000000 ] - [ -0.0003736300000000, 0.0003736300000000, -0.0020825000000000 ] - [ 0.0003736300000000, -0.0003736300000000, -0.0020825000000000 ] - [ -0.0003736300000000, -0.0003736300000000, -0.0020825000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035710000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035652700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035652700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035609300000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0188249600000000, -0.0019545300000000 ] - [ 0.0000000000000000, 0.0017491400000000, 0.0032427000000000 ] - [ 0.0000000000000000, -0.0188249600000000, -0.0019545300000000 ] - [ 0.0000000000000000, -0.0017491400000000, 0.0032427000000000 ] - [ 0.0188249600000000, 0.0000000000000000, -0.0019545300000000 ] - [ -0.0188249600000000, 0.0000000000000000, -0.0019545300000000 ] - [ 0.0017491400000000, 0.0000000000000000, 0.0032427000000000 ] - [ -0.0017491400000000, 0.0000000000000000, 0.0032427000000000 ] - [ -0.0004342300000000, 0.0000000000000000, -0.0024617700000000 ] - [ 0.0004342300000000, 0.0000000000000000, -0.0024617700000000 ] - [ -0.0000283300000000, 0.0000000000000000, -0.0021589600000000 ] - [ 0.0000283300000000, 0.0000000000000000, -0.0021589600000000 ] - [ 0.0000000000000000, -0.0004342300000000, -0.0024617700000000 ] - [ 0.0000000000000000, -0.0000283300000000, -0.0021589600000000 ] - [ 0.0000000000000000, 0.0004342300000000, -0.0024617700000000 ] - [ 0.0000000000000000, 0.0000283300000000, -0.0021589600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.3105009200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0138917700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0138917700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0084733400000000 ] - [ -0.0033159100000000, -0.0033159100000000, -0.0027069100000000 ] - [ 0.0033159100000000, -0.0033159100000000, -0.0027069100000000 ] - [ -0.0033159100000000, 0.0033159100000000, -0.0027069100000000 ] - [ 0.0033159100000000, 0.0033159100000000, -0.0027069100000000 ] - [ 0.0000000000000000, 0.0013182000000000, -0.0015717700000000 ] - [ 0.0000000000000000, 0.0004051300000000, -0.0009392300000000 ] - [ 0.0000000000000000, -0.0013182000000000, -0.0015717700000000 ] - [ 0.0000000000000000, -0.0004051300000000, -0.0009392300000000 ] - [ -0.0000718700000000, -0.0000718700000000, -0.0046188200000000 ] - [ 0.0000718700000000, -0.0000718700000000, -0.0046188200000000 ] - [ -0.0000718700000000, 0.0000718700000000, -0.0046188200000000 ] - [ 0.0000718700000000, 0.0000718700000000, -0.0046188200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0165571900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011988000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011988000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025589700000000 ] - [ 0.0013182000000000, 0.0000000000000000, -0.0015717700000000 ] - [ -0.0013182000000000, 0.0000000000000000, -0.0015717700000000 ] - [ 0.0004051300000000, 0.0000000000000000, -0.0009392300000000 ] - [ -0.0004051300000000, 0.0000000000000000, -0.0009392300000000 ] - [ 0.0000002300000000, 0.0000000000000000, -0.0004949300000000 ] - [ -0.0000002300000000, 0.0000000000000000, -0.0004949300000000 ] - [ 0.0000000800000000, 0.0000000000000000, -0.0004952200000000 ] - [ -0.0000000800000000, 0.0000000000000000, -0.0004952200000000 ] - [ 0.0000000000000000, 0.0000002300000000, -0.0004949300000000 ] - [ 0.0000000000000000, 0.0000000800000000, -0.0004952200000000 ] - [ 0.0000000000000000, -0.0000002300000000, -0.0004949300000000 ] - [ 0.0000000000000000, -0.0000000800000000, -0.0004952200000000 ] - [ 0.0000000000000000, 0.0001510300000000, -0.0023127900000000 ] - [ 0.0000000000000000, 0.0000668900000000, -0.0022246400000000 ] - [ 0.0000000000000000, -0.0001510300000000, -0.0023127900000000 ] - [ 0.0000000000000000, -0.0000668900000000, -0.0022246400000000 ] - [ 0.0001510300000000, 0.0000000000000000, -0.0023127900000000 ] - [ -0.0001510300000000, 0.0000000000000000, -0.0023127900000000 ] - [ 0.0000668900000000, 0.0000000000000000, -0.0022246400000000 ] - [ -0.0000668900000000, 0.0000000000000000, -0.0022246400000000 ] - [ 0.0000059100000000, 0.0000059100000000, -0.0038411300000000 ] - [ -0.0000059100000000, 0.0000059100000000, -0.0038411300000000 ] - [ 0.0000059100000000, -0.0000059100000000, -0.0038411300000000 ] - [ -0.0000059100000000, -0.0000059100000000, -0.0038411300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035051900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032945700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032945700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032352100000000 ] - [ -0.0000011900000000, 0.0000000000000000, -0.0013680900000000 ] - [ 0.0000011900000000, 0.0000000000000000, -0.0013680900000000 ] - [ -0.0000089800000000, 0.0000000000000000, -0.0013589100000000 ] - [ 0.0000089800000000, 0.0000000000000000, -0.0013589100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0066846600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0043373700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0043373700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0038746600000000 ] - [ -0.0000017800000000, -0.0000017800000000, -0.0009406800000000 ] - [ 0.0000017800000000, -0.0000017800000000, -0.0009406800000000 ] - [ -0.0000017800000000, 0.0000017800000000, -0.0009406800000000 ] - [ 0.0000017800000000, 0.0000017800000000, -0.0009406800000000 ] - [ 0.0000000000000000, -0.0000011900000000, -0.0013680900000000 ] - [ 0.0000000000000000, -0.0000089800000000, -0.0013589100000000 ] - [ 0.0000000000000000, 0.0000011900000000, -0.0013680900000000 ] - [ 0.0000000000000000, 0.0000089800000000, -0.0013589100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0146093900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012038400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012038400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021276800000000 ] - [ 0.0038666900000000, 0.0038666900000000, -0.0066798500000000 ] - [ -0.0038666900000000, 0.0038666900000000, -0.0066798500000000 ] - [ 0.0038666900000000, -0.0038666900000000, -0.0066798500000000 ] - [ -0.0038666900000000, -0.0038666900000000, -0.0066798500000000 ] - [ -0.0000172000000000, -0.0000172000000000, 0.0017231300000000 ] - [ 0.0000172000000000, -0.0000172000000000, 0.0017231300000000 ] - [ -0.0000172000000000, 0.0000172000000000, 0.0017231300000000 ] - [ 0.0000172000000000, 0.0000172000000000, 0.0017231300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013895300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013768800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013768800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013678300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2499271900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0155761500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0155761500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0107839400000000 ] - [ 0.0006359400000000, 0.0006359400000000, 0.0054620500000000 ] - [ -0.0006359400000000, 0.0006359400000000, 0.0054620500000000 ] - [ 0.0006359400000000, -0.0006359400000000, 0.0054620500000000 ] - [ -0.0006359400000000, -0.0006359400000000, 0.0054620500000000 ] - [ 0.0000056800000000, 0.0000056800000000, 0.0040442400000000 ] - [ -0.0000056800000000, 0.0000056800000000, 0.0040442400000000 ] - [ 0.0000056800000000, -0.0000056800000000, 0.0040442400000000 ] - [ -0.0000056800000000, -0.0000056800000000, 0.0040442400000000 ] - [ -0.0000020800000000, -0.0000020800000000, 0.0026300000000000 ] - [ 0.0000020800000000, -0.0000020800000000, 0.0026300000000000 ] - [ -0.0000020800000000, 0.0000020800000000, 0.0026300000000000 ] - [ 0.0000020800000000, 0.0000020800000000, 0.0026300000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0060578700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0054432500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0054432500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0053002200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0096290600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028656700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028656700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017472700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0039454300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0035317900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0035317900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0033876300000000 ] - [ -0.0033949300000000, -0.0033949300000000, 0.0006837100000000 ] - [ 0.0033949300000000, -0.0033949300000000, 0.0006837100000000 ] - [ -0.0033949300000000, 0.0033949300000000, 0.0006837100000000 ] - [ 0.0033949300000000, 0.0033949300000000, 0.0006837100000000 ] - [ -0.0003678400000000, -0.0003678400000000, 0.0034719800000000 ] - [ 0.0003678400000000, -0.0003678400000000, 0.0034719800000000 ] - [ -0.0003678400000000, 0.0003678400000000, 0.0034719800000000 ] - [ 0.0003678400000000, 0.0003678400000000, 0.0034719800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021619600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021588500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021588500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021567000000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0015887400000000, 0.0000000000000000, 0.0008909900000000 ] - [ 0.0035748500000000, 0.0000000000000000, 0.0008758500000000 ] - [ -0.0004045300000000, 0.0000000000000000, 0.0009049400000000 ] - [ 0.0005262200000000, 0.0000000000000000, 0.0008930600000000 ] - [ 0.0000149500000000, -0.0006365700000000, 0.0016494300000000 ] - [ -0.0000000200000000, 0.0006528200000000, 0.0001290100000000 ] - [ 0.0000149500000000, 0.0006365700000000, 0.0016494300000000 ] - [ -0.0000000200000000, -0.0006528200000000, 0.0001290100000000 ] - [ -0.0000001600000000, 0.0000028600000000, -0.0008893200000000 ] - [ 0.0000000000000000, -0.0000022900000000, -0.0008907000000000 ] - [ -0.0000001600000000, -0.0000028600000000, -0.0008893200000000 ] - [ 0.0000000000000000, 0.0000022900000000, -0.0008907000000000 ] - [ 0.0000009000000000, 0.0000000000000000, -0.0008909400000000 ] - [ -0.0000010900000000, 0.0000000000000000, -0.0008903200000000 ] - [ -0.0000041100000000, 0.0000000000000000, -0.0008899500000000 ] - [ 0.0000038300000000, 0.0000000000000000, -0.0008898700000000 ] - [ -0.0000882300000000, 0.0000008300000000, -0.0002572800000000 ] - [ 0.0000586300000000, 0.0000009900000000, -0.0002646100000000 ] - [ -0.0000882300000000, -0.0000008300000000, -0.0002572800000000 ] - [ 0.0000586300000000, -0.0000009900000000, -0.0002646100000000 ] - [ 0.0000001700000000, 0.0000000000000000, 0.0002597600000000 ] - [ -0.0000003100000000, 0.0000000000000000, 0.0002551900000000 ] - [ -0.0000003600000000, 0.0000000000000000, 0.0002684800000000 ] - [ -0.0000003400000000, 0.0000000000000000, 0.0002513100000000 ] - [ -0.0366443700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0044620400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0042220500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0064896000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000004400000000, 0.0000000000000000, -0.0018582800000000 ] - [ -0.0000007000000000, 0.0000000000000000, -0.0018598400000000 ] - [ 0.0000006100000000, 0.0000000000000000, -0.0018570300000000 ] - [ -0.0000006000000000, 0.0000000000000000, -0.0018596900000000 ] - [ -0.0049896400000000, -0.0000430900000000, 0.0019265100000000 ] - [ 0.0021789400000000, 0.0000066700000000, 0.0018524200000000 ] - [ -0.0049896400000000, 0.0000430900000000, 0.0019265100000000 ] - [ 0.0021789400000000, -0.0000066700000000, 0.0018524200000000 ] - [ 0.0142745700000000, -0.0157295800000000, 0.0000000000000000 ] - [ 0.0143474800000000, 0.0159891600000000, 0.0000000000000000 ] - [ 0.0142745700000000, 0.0157295800000000, 0.0000000000000000 ] - [ 0.0143474800000000, -0.0159891600000000, 0.0000000000000000 ] - [ -0.0000001600000000, 0.0000028600000000, 0.0008893200000000 ] - [ 0.0000000000000000, -0.0000022900000000, 0.0008907000000000 ] - [ -0.0000001600000000, -0.0000028600000000, 0.0008893200000000 ] - [ 0.0000000000000000, 0.0000022900000000, 0.0008907000000000 ] - [ 0.0000009000000000, 0.0000000000000000, 0.0008909400000000 ] - [ -0.0000010900000000, 0.0000000000000000, 0.0008903200000000 ] - [ -0.0000041100000000, 0.0000000000000000, 0.0008899500000000 ] - [ 0.0000038300000000, 0.0000000000000000, 0.0008898700000000 ] - [ -0.0015887400000000, 0.0000000000000000, -0.0008909900000000 ] - [ 0.0035748500000000, 0.0000000000000000, -0.0008758500000000 ] - [ -0.0004045300000000, 0.0000000000000000, -0.0009049400000000 ] - [ 0.0005262200000000, 0.0000000000000000, -0.0008930600000000 ] - [ 0.0000149500000000, -0.0006365700000000, -0.0016494300000000 ] - [ -0.0000000200000000, 0.0006528200000000, -0.0001290100000000 ] - [ 0.0000149500000000, 0.0006365700000000, -0.0016494300000000 ] - [ -0.0000000200000000, -0.0006528200000000, -0.0001290100000000 ] - [ 0.0000001700000000, 0.0000000000000000, -0.0002597600000000 ] - [ -0.0000003100000000, 0.0000000000000000, -0.0002551900000000 ] - [ -0.0000003600000000, 0.0000000000000000, -0.0002684800000000 ] - [ -0.0000003400000000, 0.0000000000000000, -0.0002513100000000 ] - [ -0.0000882300000000, 0.0000008300000000, 0.0002572800000000 ] - [ 0.0000586300000000, 0.0000009900000000, 0.0002646100000000 ] - [ -0.0000882300000000, -0.0000008300000000, 0.0002572800000000 ] - [ 0.0000586300000000, -0.0000009900000000, 0.0002646100000000 ] - [ 0.0000002400000000, 0.0000002800000000, 0.0000000000000000 ] - [ -0.0000005700000000, -0.0000008000000000, 0.0000000000000000 ] - [ 0.0000002400000000, -0.0000002800000000, 0.0000000000000000 ] - [ -0.0000005700000000, 0.0000008000000000, 0.0000000000000000 ] - [ -0.0049896400000000, -0.0000430900000000, -0.0019265100000000 ] - [ 0.0021789400000000, 0.0000066700000000, -0.0018524200000000 ] - [ -0.0049896400000000, 0.0000430900000000, -0.0019265100000000 ] - [ 0.0021789400000000, -0.0000066700000000, -0.0018524200000000 ] - [ 0.0000004400000000, 0.0000000000000000, 0.0018582800000000 ] - [ -0.0000007000000000, 0.0000000000000000, 0.0018598400000000 ] - [ 0.0000006100000000, 0.0000000000000000, 0.0018570300000000 ] - [ -0.0000006000000000, 0.0000000000000000, 0.0018596900000000 ] - [ 0.0000020000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000020800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000004700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000007000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000014600000000, 0.0000002000000000, 0.0001791100000000 ] - [ -0.0000019300000000, 0.0000004100000000, 0.0001793100000000 ] - [ 0.0000014600000000, -0.0000002000000000, 0.0001791100000000 ] - [ -0.0000019300000000, -0.0000004100000000, 0.0001793100000000 ] - [ -0.0000106000000000, 0.0000000000000000, -0.0002082400000000 ] - [ -0.0000090300000000, 0.0000000000000000, -0.0001552400000000 ] - [ -0.0000001500000000, 0.0000000000000000, -0.0002405900000000 ] - [ 0.0000017100000000, 0.0000000000000000, -0.0001251000000000 ] - [ -0.0000106000000000, 0.0000000000000000, 0.0002082400000000 ] - [ -0.0000090300000000, 0.0000000000000000, 0.0001552400000000 ] - [ -0.0000001500000000, 0.0000000000000000, 0.0002405900000000 ] - [ 0.0000017100000000, 0.0000000000000000, 0.0001251000000000 ] - [ 0.0000014600000000, 0.0000002000000000, -0.0001791100000000 ] - [ -0.0000019300000000, 0.0000004100000000, -0.0001793100000000 ] - [ 0.0000014600000000, -0.0000002000000000, -0.0001791100000000 ] - [ -0.0000019300000000, -0.0000004100000000, -0.0001793100000000 ] - [ 0.0008376400000000, -0.0000079700000000, -0.0014697200000000 ] - [ -0.0008677600000000, -0.0000068500000000, -0.0014474500000000 ] - [ 0.0008376400000000, 0.0000079700000000, -0.0014697200000000 ] - [ -0.0008677600000000, 0.0000068500000000, -0.0014474500000000 ] - [ -0.0000007700000000, 0.0000000000000000, 0.0014538200000000 ] - [ 0.0000007200000000, 0.0000000000000000, 0.0014514600000000 ] - [ -0.0000020300000000, 0.0000000000000000, 0.0014465900000000 ] - [ 0.0000017700000000, 0.0000000000000000, 0.0014587000000000 ] - [ -0.0000035200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000029300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000002100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000015100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000007700000000, 0.0000000000000000, -0.0014538200000000 ] - [ 0.0000007200000000, 0.0000000000000000, -0.0014514600000000 ] - [ -0.0000020300000000, 0.0000000000000000, -0.0014465900000000 ] - [ 0.0000017700000000, 0.0000000000000000, -0.0014587000000000 ] - [ 0.0008376400000000, -0.0000079700000000, 0.0014697200000000 ] - [ -0.0008677600000000, -0.0000068500000000, 0.0014474500000000 ] - [ 0.0008376400000000, 0.0000079700000000, 0.0014697200000000 ] - [ -0.0008677600000000, 0.0000068500000000, 0.0014474500000000 ] - [ 0.0110401800000000, -0.0002249100000000, 0.0000000000000000 ] - [ -0.0172184900000000, -0.0000134800000000, 0.0000000000000000 ] - [ 0.0110401800000000, 0.0002249100000000, 0.0000000000000000 ] - [ -0.0172184900000000, 0.0000134800000000, 0.0000000000000000 ] - [ 0.0000007800000000, -0.0000000400000000, 0.0007123400000000 ] - [ -0.0000003600000000, -0.0000012300000000, 0.0007140700000000 ] - [ 0.0000007800000000, 0.0000000400000000, 0.0007123400000000 ] - [ -0.0000003600000000, 0.0000012300000000, 0.0007140700000000 ] - [ -0.0043545400000000, 0.0000000000000000, -0.0100811800000000 ] - [ -0.0042249800000000, 0.0000000000000000, 0.0086132400000000 ] - [ 0.0002079900000000, 0.0000000000000000, -0.0027461600000000 ] - [ 0.0002867900000000, 0.0000000000000000, 0.0013191400000000 ] - [ -0.0043545400000000, 0.0000000000000000, 0.0100811800000000 ] - [ -0.0042249800000000, 0.0000000000000000, -0.0086132400000000 ] - [ 0.0002079900000000, 0.0000000000000000, 0.0027461600000000 ] - [ 0.0002867900000000, 0.0000000000000000, -0.0013191400000000 ] - [ 0.0000007800000000, -0.0000000400000000, -0.0007123400000000 ] - [ -0.0000003600000000, -0.0000012300000000, -0.0007140700000000 ] - [ 0.0000007800000000, 0.0000000400000000, -0.0007123400000000 ] - [ -0.0000003600000000, 0.0000012300000000, -0.0007140700000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0031762300000000, 0.0008996200000000 ] - [ 0.0000000000000000, -0.0010118000000000, 0.0009275500000000 ] - [ 0.0000000000000000, 0.0046533900000000, 0.0008754500000000 ] - [ 0.0000000000000000, 0.0009352100000000, 0.0008829600000000 ] - [ -0.0007995000000000, -0.0000328200000000, 0.0001143400000000 ] - [ 0.0007995000000000, -0.0000328200000000, 0.0001143400000000 ] - [ 0.0007832900000000, 0.0000013300000000, 0.0016707300000000 ] - [ -0.0007832900000000, 0.0000013300000000, 0.0016707300000000 ] - [ -0.0000016400000000, 0.0000008400000000, -0.0008961900000000 ] - [ 0.0000016400000000, 0.0000008400000000, -0.0008961900000000 ] - [ 0.0000017500000000, -0.0000012700000000, -0.0008893600000000 ] - [ -0.0000017500000000, -0.0000012700000000, -0.0008893600000000 ] - [ 0.0000000000000000, -0.0000066800000000, -0.0008932300000000 ] - [ 0.0000000000000000, -0.0000034100000000, -0.0008931200000000 ] - [ 0.0000000000000000, 0.0000063000000000, -0.0008925400000000 ] - [ 0.0000000000000000, 0.0000029500000000, -0.0008927200000000 ] - [ 0.0000000000000000, 0.0000687600000000, -0.0015925500000000 ] - [ 0.0000000000000000, -0.0000014800000000, -0.0006607500000000 ] - [ 0.0000000000000000, 0.0000722700000000, 0.0010659300000000 ] - [ 0.0000000000000000, 0.0000037100000000, 0.0001502900000000 ] - [ -0.0000003000000000, -0.0000788700000000, 0.0002546600000000 ] - [ 0.0000003000000000, -0.0000788700000000, 0.0002546600000000 ] - [ -0.0000004800000000, 0.0000794800000000, 0.0002535500000000 ] - [ 0.0000004800000000, 0.0000794800000000, 0.0002535500000000 ] - [ 0.0000000000000000, -0.2679174800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0101693300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0767222100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0128966600000000, 0.0000000000000000 ] - [ -0.0000000400000000, -0.0000017300000000, -0.0018618600000000 ] - [ 0.0000000400000000, -0.0000017300000000, -0.0018618600000000 ] - [ -0.0000001000000000, 0.0000012600000000, -0.0018607200000000 ] - [ 0.0000001000000000, 0.0000012600000000, -0.0018607200000000 ] - [ 0.0000000000000000, 0.0147404900000000, -0.0206634000000000 ] - [ 0.0000000000000000, 0.0000651700000000, -0.0007987400000000 ] - [ 0.0000000000000000, 0.0148020000000000, 0.0239990800000000 ] - [ 0.0000000000000000, 0.0001050800000000, 0.0044866100000000 ] - [ -0.0257562900000000, 0.0142807000000000, 0.0000000000000000 ] - [ 0.0257562900000000, 0.0142807000000000, 0.0000000000000000 ] - [ 0.0254032400000000, 0.0143391000000000, 0.0000000000000000 ] - [ -0.0254032400000000, 0.0143391000000000, 0.0000000000000000 ] - [ -0.0000016400000000, 0.0000008400000000, 0.0008961900000000 ] - [ 0.0000016400000000, 0.0000008400000000, 0.0008961900000000 ] - [ 0.0000017500000000, -0.0000012700000000, 0.0008893600000000 ] - [ -0.0000017500000000, -0.0000012700000000, 0.0008893600000000 ] - [ 0.0000000000000000, -0.0000066800000000, 0.0008932300000000 ] - [ 0.0000000000000000, -0.0000034100000000, 0.0008931200000000 ] - [ 0.0000000000000000, 0.0000063000000000, 0.0008925400000000 ] - [ 0.0000000000000000, 0.0000029500000000, 0.0008927200000000 ] - [ 0.0000000000000000, -0.0031762300000000, -0.0008996200000000 ] - [ 0.0000000000000000, -0.0010118000000000, -0.0009275500000000 ] - [ 0.0000000000000000, 0.0046533900000000, -0.0008754500000000 ] - [ 0.0000000000000000, 0.0009352100000000, -0.0008829600000000 ] - [ -0.0007995000000000, -0.0000328200000000, -0.0001143400000000 ] - [ 0.0007995000000000, -0.0000328200000000, -0.0001143400000000 ] - [ 0.0007832900000000, 0.0000013300000000, -0.0016707300000000 ] - [ -0.0007832900000000, 0.0000013300000000, -0.0016707300000000 ] - [ -0.0000003000000000, -0.0000788700000000, -0.0002546600000000 ] - [ 0.0000003000000000, -0.0000788700000000, -0.0002546600000000 ] - [ -0.0000004800000000, 0.0000794800000000, -0.0002535500000000 ] - [ 0.0000004800000000, 0.0000794800000000, -0.0002535500000000 ] - [ 0.0000000000000000, 0.0000687600000000, 0.0015925500000000 ] - [ 0.0000000000000000, -0.0000014800000000, 0.0006607500000000 ] - [ 0.0000000000000000, 0.0000722700000000, -0.0010659300000000 ] - [ 0.0000000000000000, 0.0000037100000000, -0.0001502900000000 ] - [ -0.0000001800000000, -0.0000008400000000, 0.0000000000000000 ] - [ 0.0000001800000000, -0.0000008400000000, 0.0000000000000000 ] - [ -0.0000003700000000, 0.0000003700000000, 0.0000000000000000 ] - [ 0.0000003700000000, 0.0000003700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0147404900000000, 0.0206634000000000 ] - [ 0.0000000000000000, 0.0000651700000000, 0.0007987400000000 ] - [ 0.0000000000000000, 0.0148020000000000, -0.0239990800000000 ] - [ 0.0000000000000000, 0.0001050800000000, -0.0044866100000000 ] - [ -0.0000000400000000, -0.0000017300000000, 0.0018618600000000 ] - [ 0.0000000400000000, -0.0000017300000000, 0.0018618600000000 ] - [ -0.0000001000000000, 0.0000012600000000, 0.0018607200000000 ] - [ 0.0000001000000000, 0.0000012600000000, 0.0018607200000000 ] - [ 0.0000000000000000, -0.0000005100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000005000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000001000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000001900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000006800000000, 0.0002633400000000 ] - [ 0.0000000000000000, 0.0000000900000000, 0.0002314600000000 ] - [ 0.0000000000000000, 0.0000005100000000, 0.0000793000000000 ] - [ 0.0000000000000000, -0.0000002600000000, 0.0001094400000000 ] - [ 0.0000017600000000, 0.0002373000000000, -0.0001750000000000 ] - [ -0.0000017600000000, 0.0002373000000000, -0.0001750000000000 ] - [ 0.0000013300000000, -0.0002350300000000, -0.0001728600000000 ] - [ -0.0000013300000000, -0.0002350300000000, -0.0001728600000000 ] - [ 0.0000017600000000, 0.0002373000000000, 0.0001750000000000 ] - [ -0.0000017600000000, 0.0002373000000000, 0.0001750000000000 ] - [ 0.0000013300000000, -0.0002350300000000, 0.0001728600000000 ] - [ -0.0000013300000000, -0.0002350300000000, 0.0001728600000000 ] - [ 0.0000000000000000, 0.0000006800000000, -0.0002633400000000 ] - [ 0.0000000000000000, 0.0000000900000000, -0.0002314600000000 ] - [ 0.0000000000000000, 0.0000005100000000, -0.0000793000000000 ] - [ 0.0000000000000000, -0.0000002600000000, -0.0001094400000000 ] - [ 0.0000000000000000, 0.0000448300000000, 0.0049188700000000 ] - [ 0.0000000000000000, 0.0000353900000000, -0.0005107900000000 ] - [ 0.0000000000000000, 0.0000146600000000, -0.0077804100000000 ] - [ 0.0000000000000000, -0.0000120500000000, -0.0023945400000000 ] - [ 0.0000000700000000, 0.0000137900000000, 0.0014545400000000 ] - [ -0.0000000700000000, 0.0000137900000000, 0.0014545400000000 ] - [ 0.0000001200000000, -0.0000143700000000, 0.0014545600000000 ] - [ -0.0000001200000000, -0.0000143700000000, 0.0014545600000000 ] - [ -0.0000002500000000, -0.0000000300000000, 0.0000000000000000 ] - [ 0.0000002500000000, -0.0000000300000000, 0.0000000000000000 ] - [ -0.0000002200000000, -0.0000001300000000, 0.0000000000000000 ] - [ 0.0000002200000000, -0.0000001300000000, 0.0000000000000000 ] - [ 0.0000000700000000, 0.0000137900000000, -0.0014545400000000 ] - [ -0.0000000700000000, 0.0000137900000000, -0.0014545400000000 ] - [ 0.0000001200000000, -0.0000143700000000, -0.0014545600000000 ] - [ -0.0000001200000000, -0.0000143700000000, -0.0014545600000000 ] - [ 0.0000000000000000, 0.0000448300000000, -0.0049188700000000 ] - [ 0.0000000000000000, 0.0000353900000000, 0.0005107900000000 ] - [ 0.0000000000000000, 0.0000146600000000, 0.0077804100000000 ] - [ 0.0000000000000000, -0.0000120500000000, 0.0023945400000000 ] - [ 0.0000000000000000, 0.0326627600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0008119000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0264162400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0008473600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000005800000000, 0.0007098800000000 ] - [ 0.0000000000000000, 0.0000002200000000, 0.0007075400000000 ] - [ 0.0000000000000000, -0.0000009500000000, 0.0007017100000000 ] - [ 0.0000000000000000, -0.0000004900000000, 0.0007020500000000 ] - [ -0.0001182500000000, 0.0120864800000000, -0.0008438100000000 ] - [ 0.0001182500000000, 0.0120864800000000, -0.0008438100000000 ] - [ 0.0000319400000000, -0.0092731800000000, -0.0006678100000000 ] - [ -0.0000319400000000, -0.0092731800000000, -0.0006678100000000 ] - [ -0.0001182500000000, 0.0120864800000000, 0.0008438100000000 ] - [ 0.0001182500000000, 0.0120864800000000, 0.0008438100000000 ] - [ 0.0000319400000000, -0.0092731800000000, 0.0006678100000000 ] - [ -0.0000319400000000, -0.0092731800000000, 0.0006678100000000 ] - [ 0.0000000000000000, 0.0000005800000000, -0.0007098800000000 ] - [ 0.0000000000000000, 0.0000002200000000, -0.0007075400000000 ] - [ 0.0000000000000000, -0.0000009500000000, -0.0007017100000000 ] - [ 0.0000000000000000, -0.0000004900000000, -0.0007020500000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0023496700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030955500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026381100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002974400000000 ] - [ 0.0006322200000000, -0.0008483900000000, 0.0009631200000000 ] - [ -0.0006322200000000, -0.0008483900000000, 0.0009631200000000 ] - [ 0.0006322200000000, 0.0008483900000000, 0.0009631200000000 ] - [ -0.0006322200000000, 0.0008483900000000, 0.0009631200000000 ] - [ 0.0000040500000000, 0.0000003900000000, -0.0003586800000000 ] - [ -0.0000040500000000, 0.0000003900000000, -0.0003586800000000 ] - [ 0.0000040500000000, -0.0000003900000000, -0.0003586800000000 ] - [ -0.0000040500000000, -0.0000003900000000, -0.0003586800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003549600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003616500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003554000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003616800000000 ] - [ 0.0000000000000000, -0.0000498600000000, 0.0013180200000000 ] - [ 0.0000000000000000, -0.0001453200000000, 0.0006770400000000 ] - [ 0.0000000000000000, 0.0000498600000000, 0.0013180200000000 ] - [ 0.0000000000000000, 0.0001453200000000, 0.0006770400000000 ] - [ 0.0000307700000000, 0.0000000000000000, 0.0016242000000000 ] - [ -0.0000307700000000, 0.0000000000000000, 0.0016242000000000 ] - [ 0.0000317300000000, 0.0000000000000000, 0.0016130200000000 ] - [ -0.0000317300000000, 0.0000000000000000, 0.0016130200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0447098500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0042634200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009382700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027405300000000 ] - [ 0.0000013700000000, 0.0000000000000000, -0.0007890600000000 ] - [ -0.0000013700000000, 0.0000000000000000, -0.0007890600000000 ] - [ -0.0000009400000000, 0.0000000000000000, -0.0007882300000000 ] - [ 0.0000009400000000, 0.0000000000000000, -0.0007882300000000 ] - [ 0.0000000000000000, -0.0169916700000000, 0.0072115100000000 ] - [ 0.0000000000000000, -0.0009134400000000, -0.0026422900000000 ] - [ 0.0000000000000000, 0.0169916700000000, 0.0072115100000000 ] - [ 0.0000000000000000, 0.0009134400000000, -0.0026422900000000 ] - [ 0.0000698600000000, -0.0000411100000000, -0.0071120800000000 ] - [ -0.0000698600000000, -0.0000411100000000, -0.0071120800000000 ] - [ 0.0000698600000000, 0.0000411100000000, -0.0071120800000000 ] - [ -0.0000698600000000, 0.0000411100000000, -0.0071120800000000 ] - [ -0.0000032100000000, 0.0000044200000000, 0.0014123700000000 ] - [ 0.0000032100000000, 0.0000044200000000, 0.0014123700000000 ] - [ -0.0000032100000000, -0.0000044200000000, 0.0014123700000000 ] - [ 0.0000032100000000, -0.0000044200000000, 0.0014123700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014157400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014103200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014129800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014099700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005826700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013625700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008728200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014880600000000 ] - [ -0.0006323500000000, 0.0008591600000000, -0.0008133800000000 ] - [ 0.0006323500000000, 0.0008591600000000, -0.0008133800000000 ] - [ -0.0006323500000000, -0.0008591600000000, -0.0008133800000000 ] - [ 0.0006323500000000, -0.0008591600000000, -0.0008133800000000 ] - [ -0.0000298100000000, 0.0000000000000000, 0.0011153900000000 ] - [ 0.0000298100000000, 0.0000000000000000, 0.0011153900000000 ] - [ -0.0000319200000000, 0.0000000000000000, 0.0011072100000000 ] - [ 0.0000319200000000, 0.0000000000000000, 0.0011072100000000 ] - [ 0.0000000000000000, 0.0000492300000000, 0.0018345100000000 ] - [ 0.0000000000000000, 0.0001469100000000, 0.0011989300000000 ] - [ 0.0000000000000000, -0.0000492300000000, 0.0018345100000000 ] - [ 0.0000000000000000, -0.0001469100000000, 0.0011989300000000 ] - [ -0.0000023700000000, 0.0000009000000000, 0.0005188000000000 ] - [ 0.0000023700000000, 0.0000009000000000, 0.0005188000000000 ] - [ -0.0000023700000000, -0.0000009000000000, 0.0005188000000000 ] - [ 0.0000023700000000, -0.0000009000000000, 0.0005188000000000 ] - [ 0.0000000000000000, 0.0172463700000000, 0.0035339600000000 ] - [ 0.0000000000000000, 0.0009287500000000, -0.0063933200000000 ] - [ 0.0000000000000000, -0.0172463700000000, 0.0035339600000000 ] - [ 0.0000000000000000, -0.0009287500000000, -0.0063933200000000 ] - [ -0.0000017700000000, 0.0000000000000000, 0.0029302900000000 ] - [ 0.0000017700000000, 0.0000000000000000, 0.0029302900000000 ] - [ -0.0000019600000000, 0.0000000000000000, 0.0029293200000000 ] - [ 0.0000019600000000, 0.0000000000000000, 0.0029293200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005192200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005188300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005181500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005186300000000 ] - [ 0.0000000000000000, 0.0000002400000000, -0.0004462700000000 ] - [ 0.0000000000000000, 0.0000030700000000, -0.0003860300000000 ] - [ 0.0000000000000000, -0.0000002400000000, -0.0004462700000000 ] - [ 0.0000000000000000, -0.0000030700000000, -0.0003860300000000 ] - [ -0.0000623500000000, 0.0000000000000000, -0.0008533500000000 ] - [ 0.0000623500000000, 0.0000000000000000, -0.0008533500000000 ] - [ -0.0001293400000000, 0.0000000000000000, -0.0007580400000000 ] - [ 0.0001293400000000, 0.0000000000000000, -0.0007580400000000 ] - [ 0.0000623800000000, 0.0000000000000000, -0.0004938200000000 ] - [ -0.0000623800000000, 0.0000000000000000, -0.0004938200000000 ] - [ 0.0001299500000000, 0.0000000000000000, -0.0003966500000000 ] - [ -0.0001299500000000, 0.0000000000000000, -0.0003966500000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0008011300000000 ] - [ 0.0000000000000000, -0.0000022500000000, -0.0007399800000000 ] - [ 0.0000000000000000, 0.0000000100000000, -0.0008011300000000 ] - [ 0.0000000000000000, 0.0000022500000000, -0.0007399800000000 ] - [ 0.0000000000000000, 0.0000934700000000, -0.0043134500000000 ] - [ 0.0000000000000000, 0.0014943100000000, -0.0012208500000000 ] - [ 0.0000000000000000, -0.0000934700000000, -0.0043134500000000 ] - [ 0.0000000000000000, -0.0014943100000000, -0.0012208500000000 ] - [ 0.0000038800000000, 0.0000000000000000, -0.0001072400000000 ] - [ -0.0000038800000000, 0.0000000000000000, -0.0001072400000000 ] - [ -0.0000014400000000, 0.0000000000000000, -0.0000976300000000 ] - [ 0.0000014400000000, 0.0000000000000000, -0.0000976300000000 ] - [ -0.0000013400000000, 0.0000000000000000, -0.0015440500000000 ] - [ 0.0000013400000000, 0.0000000000000000, -0.0015440500000000 ] - [ -0.0000046400000000, 0.0000000000000000, -0.0015462000000000 ] - [ 0.0000046400000000, 0.0000000000000000, -0.0015462000000000 ] - [ -0.0000003800000000, 0.0000000000000000, -0.0030101400000000 ] - [ 0.0000003800000000, 0.0000000000000000, -0.0030101400000000 ] - [ 0.0000039700000000, 0.0000000000000000, -0.0030057500000000 ] - [ -0.0000039700000000, 0.0000000000000000, -0.0030057500000000 ] - [ 0.0000000000000000, -0.0001076600000000, -0.0014052900000000 ] - [ 0.0000000000000000, -0.0015174200000000, 0.0016926200000000 ] - [ 0.0000000000000000, 0.0001076600000000, -0.0014052900000000 ] - [ 0.0000000000000000, 0.0015174200000000, 0.0016926200000000 ] - [ 0.0000000000000000, -0.0001881000000000, 0.0235454400000000 ] - [ 0.0000000000000000, -0.0000142300000000, 0.0084380600000000 ] - [ 0.0000000000000000, 0.0001881000000000, 0.0235454400000000 ] - [ 0.0000000000000000, 0.0000142300000000, 0.0084380600000000 ] - [ 0.0000000000000000, -0.0000002900000000, -0.0003635600000000 ] - [ 0.0000000000000000, 0.0000026500000000, -0.0003680200000000 ] - [ 0.0000000000000000, 0.0000002900000000, -0.0003635600000000 ] - [ 0.0000000000000000, -0.0000026500000000, -0.0003680200000000 ] - [ -0.0097750800000000, 0.0000000000000000, -0.0025118000000000 ] - [ 0.0097750800000000, 0.0000000000000000, -0.0025118000000000 ] - [ -0.0036729200000000, 0.0000000000000000, 0.0031802200000000 ] - [ 0.0036729200000000, 0.0000000000000000, 0.0031802200000000 ] - [ 0.0097190800000000, 0.0000000000000000, -0.0009392100000000 ] - [ -0.0097190800000000, 0.0000000000000000, -0.0009392100000000 ] - [ 0.0036781000000000, 0.0000000000000000, 0.0046853900000000 ] - [ -0.0036781000000000, 0.0000000000000000, 0.0046853900000000 ] - [ 0.0000000000000000, 0.0000012900000000, -0.0018069000000000 ] - [ 0.0000000000000000, -0.0000007400000000, -0.0018016000000000 ] - [ 0.0000000000000000, -0.0000012900000000, -0.0018069000000000 ] - [ 0.0000000000000000, 0.0000007400000000, -0.0018016000000000 ]- atom: 29 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000003300000000, 0.0000000000000000, 0.0009016300000000 ] - [ 0.0000005800000000, 0.0000000000000000, 0.0008796700000000 ] - [ -0.0000005900000000, 0.0000000000000000, 0.0009014600000000 ] - [ 0.0000000400000000, 0.0000000000000000, 0.0008804500000000 ] - [ -0.0000248000000000, 0.0000000700000000, 0.0008904700000000 ] - [ 0.0000253200000000, 0.0000000900000000, 0.0008905200000000 ] - [ -0.0000248000000000, -0.0000000700000000, 0.0008904700000000 ] - [ 0.0000253200000000, -0.0000000900000000, 0.0008905200000000 ] - [ -0.0057209800000000, -0.0000495900000000, -0.0009253800000000 ] - [ 0.0035014800000000, 0.0000061700000000, -0.0008877300000000 ] - [ -0.0057209800000000, 0.0000495900000000, -0.0009253800000000 ] - [ 0.0035014800000000, -0.0000061700000000, -0.0008877300000000 ] - [ 0.0145363300000000, 0.0000000000000000, 0.0159070400000000 ] - [ 0.0144346300000000, 0.0000000000000000, -0.0174381500000000 ] - [ -0.0002173000000000, 0.0000000000000000, 0.0019415900000000 ] - [ -0.0001934200000000, 0.0000000000000000, -0.0036866200000000 ] - [ 0.0000037600000000, 0.0000128000000000, -0.0001869200000000 ] - [ 0.0000076100000000, -0.0000132500000000, -0.0003288500000000 ] - [ 0.0000037600000000, -0.0000128000000000, -0.0001869200000000 ] - [ 0.0000076100000000, 0.0000132500000000, -0.0003288500000000 ] - [ 0.0000319600000000, 0.0000000000000000, 0.0002210400000000 ] - [ 0.0017745200000000, 0.0000000000000000, 0.0002747500000000 ] - [ -0.0002681200000000, 0.0000000000000000, 0.0002606900000000 ] - [ 0.0003322200000000, 0.0000000000000000, 0.0002685700000000 ] - [ 0.0000001200000000, 0.0000000000000000, 0.0000013700000000 ] - [ -0.0000001000000000, 0.0000000000000000, 0.0000001700000000 ] - [ 0.0000000900000000, 0.0000000000000000, 0.0000023700000000 ] - [ 0.0000001000000000, 0.0000000000000000, 0.0000008300000000 ] - [ -0.0514478400000000, 0.0000000000000000, -0.0021462600000000 ] - [ 0.0060457500000000, 0.0000000000000000, -0.0018827800000000 ] - [ -0.0035651700000000, 0.0000000000000000, -0.0018892300000000 ] - [ 0.0071676600000000, 0.0000000000000000, -0.0018834600000000 ] - [ -0.0000001300000000, 0.0000000500000000, 0.0018718300000000 ] - [ 0.0000002600000000, 0.0000002000000000, 0.0018545400000000 ] - [ -0.0000001300000000, -0.0000000500000000, 0.0018718300000000 ] - [ 0.0000002600000000, -0.0000002000000000, 0.0018545400000000 ] - [ -0.0000007500000000, 0.0000002900000000, 0.0000009200000000 ] - [ 0.0000008200000000, 0.0000003300000000, 0.0000014000000000 ] - [ -0.0000007500000000, -0.0000002900000000, 0.0000009200000000 ] - [ 0.0000008200000000, -0.0000003300000000, 0.0000014000000000 ] - [ -0.0002133000000000, -0.0000039500000000, 0.0008929100000000 ] - [ 0.0001444100000000, -0.0000019000000000, 0.0008889500000000 ] - [ -0.0002133000000000, 0.0000039500000000, 0.0008929100000000 ] - [ 0.0001444100000000, 0.0000019000000000, 0.0008889500000000 ] - [ 0.0003389500000000, 0.0000000000000000, 0.0006371600000000 ] - [ 0.0003569400000000, 0.0000000000000000, 0.0011425500000000 ] - [ -0.0000041500000000, 0.0000000000000000, 0.0006512600000000 ] - [ 0.0000058900000000, 0.0000000000000000, 0.0011256400000000 ] - [ 0.0000001600000000, 0.0000000000000000, -0.0008882500000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0008878000000000 ] - [ 0.0000001900000000, 0.0000000000000000, -0.0008878900000000 ] - [ 0.0000005000000000, 0.0000000000000000, -0.0008867600000000 ] - [ -0.0000015500000000, 0.0000001300000000, -0.0008883300000000 ] - [ 0.0000016800000000, 0.0000002500000000, -0.0008873500000000 ] - [ -0.0000015500000000, -0.0000001300000000, -0.0008883300000000 ] - [ 0.0000016800000000, -0.0000002500000000, -0.0008873500000000 ] - [ -0.0000053000000000, 0.0000000000000000, -0.0002482300000000 ] - [ 0.0000607500000000, 0.0000000000000000, -0.0002596000000000 ] - [ -0.0000229000000000, 0.0000000000000000, -0.0002556200000000 ] - [ 0.0000275300000000, 0.0000000000000000, -0.0002598400000000 ] - [ -0.0000001100000000, -0.0000001000000000, 0.0002626100000000 ] - [ 0.0000006900000000, -0.0000003600000000, 0.0002642800000000 ] - [ -0.0000001100000000, 0.0000001000000000, 0.0002626100000000 ] - [ 0.0000006900000000, 0.0000003600000000, 0.0002642800000000 ] - [ -0.0049890200000000, -0.0000921300000000, 0.0000540100000000 ] - [ 0.0021783000000000, 0.0000008700000000, -0.0000160500000000 ] - [ -0.0049890200000000, 0.0000921300000000, 0.0000540100000000 ] - [ 0.0021783000000000, -0.0000008700000000, -0.0000160500000000 ] - [ -0.0000000500000000, 0.0000000900000000, -0.0018571000000000 ] - [ 0.0000001300000000, -0.0000001300000000, -0.0018577500000000 ] - [ -0.0000000500000000, -0.0000000900000000, -0.0018571000000000 ] - [ 0.0000001300000000, 0.0000001300000000, -0.0018577500000000 ] - [ 0.0023361200000000, 0.0000000000000000, 0.0019620500000000 ] - [ 0.0039758000000000, 0.0000000000000000, 0.0018299500000000 ] - [ -0.0001335600000000, 0.0000000000000000, 0.0018691900000000 ] - [ 0.0003980500000000, 0.0000000000000000, 0.0018430000000000 ] - [ 0.0147888800000000, 0.0000000000000000, -0.0172327700000000 ] - [ 0.0147553700000000, 0.0000000000000000, 0.0170059100000000 ] - [ 0.0000653500000000, 0.0000000000000000, -0.0009390200000000 ] - [ 0.0001053100000000, 0.0000000000000000, 0.0009054600000000 ] - [ 0.0000314800000000, -0.0002276300000000, -0.0001712700000000 ] - [ 0.0000211300000000, 0.0002271400000000, 0.0005081400000000 ] - [ 0.0000314800000000, 0.0002276300000000, -0.0001712700000000 ] - [ 0.0000211300000000, -0.0002271400000000, 0.0005081400000000 ] - [ 0.0000578000000000, 0.0000000000000000, -0.0001711300000000 ] - [ -0.0000355100000000, 0.0000000000000000, -0.0001764800000000 ] - [ 0.0000203400000000, 0.0000000000000000, -0.0001735900000000 ] - [ -0.0000203800000000, 0.0000000000000000, -0.0001755400000000 ] - [ 0.0000014400000000, 0.0000000000000000, 0.0001703500000000 ] - [ -0.0000003300000000, 0.0000000000000000, 0.0001708000000000 ] - [ 0.0000006300000000, 0.0000000000000000, 0.0001705700000000 ] - [ -0.0000006100000000, 0.0000000000000000, 0.0001711700000000 ] - [ 0.0000014800000000, 0.0000001400000000, -0.0001600800000000 ] - [ -0.0000004000000000, 0.0000008100000000, -0.0001868800000000 ] - [ 0.0000014800000000, -0.0000001400000000, -0.0001600800000000 ] - [ -0.0000004000000000, -0.0000008100000000, -0.0001868800000000 ] - [ 0.0000005800000000, -0.0000001600000000, -0.0015152000000000 ] - [ -0.0000002100000000, -0.0000012900000000, -0.0014108700000000 ] - [ 0.0000005800000000, 0.0000001600000000, -0.0015152000000000 ] - [ -0.0000002100000000, 0.0000012900000000, -0.0014108700000000 ] - [ 0.0133877100000000, 0.0000000000000000, 0.0015335200000000 ] - [ -0.0128684300000000, 0.0000000000000000, 0.0014613300000000 ] - [ 0.0028568100000000, 0.0000000000000000, 0.0014542800000000 ] - [ -0.0027544300000000, 0.0000000000000000, 0.0014508000000000 ] - [ 0.0132633200000000, 0.0000000000000000, 0.0000064500000000 ] - [ -0.0187174000000000, 0.0000000000000000, 0.0000462000000000 ] - [ 0.0017050600000000, 0.0000000000000000, 0.0000321900000000 ] - [ -0.0015376200000000, 0.0000000000000000, 0.0000449000000000 ] - [ 0.0004266500000000, 0.0000000000000000, -0.0014861800000000 ] - [ -0.0003138800000000, 0.0000000000000000, -0.0014527700000000 ] - [ 0.0002543000000000, 0.0000000000000000, -0.0014656000000000 ] - [ -0.0002406800000000, 0.0000000000000000, -0.0014572700000000 ] - [ 0.0000022000000000, 0.0000014400000000, 0.0014567200000000 ] - [ -0.0000026800000000, 0.0000021800000000, 0.0014561800000000 ] - [ 0.0000022000000000, -0.0000014400000000, 0.0014567200000000 ] - [ -0.0000026800000000, -0.0000021800000000, 0.0014561800000000 ] - [ -0.0000009700000000, 0.0000009000000000, -0.0000072000000000 ] - [ 0.0000012300000000, 0.0000003500000000, -0.0000012300000000 ] - [ -0.0000009700000000, -0.0000009000000000, -0.0000072000000000 ] - [ 0.0000012300000000, -0.0000003500000000, -0.0000012300000000 ] - [ -0.0027571800000000, -0.0086641900000000, -0.0018063100000000 ] - [ -0.0030162200000000, 0.0088242800000000, 0.0032354200000000 ] - [ -0.0027571800000000, 0.0086641900000000, -0.0018063100000000 ] - [ -0.0030162200000000, -0.0088242800000000, 0.0032354200000000 ] - [ 0.0000089400000000, 0.0000000000000000, -0.0006939700000000 ] - [ -0.0000082800000000, 0.0000000000000000, -0.0006946900000000 ] - [ 0.0000084000000000, 0.0000000000000000, -0.0006921700000000 ] - [ -0.0000098000000000, 0.0000000000000000, -0.0006943600000000 ] - [ -0.0000005800000000, 0.0000000000000000, 0.0006872900000000 ] - [ 0.0000002100000000, 0.0000000000000000, 0.0006887600000000 ] - [ -0.0000001600000000, 0.0000000000000000, 0.0006886700000000 ] - [ -0.0000001200000000, 0.0000000000000000, 0.0006907100000000 ] - [ 0.0001356800000000, -0.0011101700000000, 0.0004963400000000 ] - [ 0.0000879100000000, 0.0011163000000000, -0.0018686200000000 ] - [ 0.0001356800000000, 0.0011101700000000, 0.0004963400000000 ] - [ 0.0000879100000000, -0.0011163000000000, -0.0018686200000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000412100000000, 0.0000000000000000, 0.0019890600000000 ] - [ -0.0000412100000000, 0.0000000000000000, 0.0019890600000000 ] - [ 0.0000114200000000, 0.0000000000000000, 0.0019547300000000 ] - [ -0.0000114200000000, 0.0000000000000000, 0.0019547300000000 ] - [ 0.0000000000000000, 0.0000412100000000, 0.0019890600000000 ] - [ 0.0000000000000000, 0.0000114200000000, 0.0019547300000000 ] - [ 0.0000000000000000, -0.0000412100000000, 0.0019890600000000 ] - [ 0.0000000000000000, -0.0000114200000000, 0.0019547300000000 ] - [ 0.0000000000000000, 0.0193769900000000, 0.0058174200000000 ] - [ 0.0000000000000000, 0.0022045000000000, -0.0040289200000000 ] - [ 0.0000000000000000, -0.0193769900000000, 0.0058174200000000 ] - [ 0.0000000000000000, -0.0022045000000000, -0.0040289200000000 ] - [ 0.0193769900000000, 0.0000000000000000, 0.0058174200000000 ] - [ -0.0193769900000000, 0.0000000000000000, 0.0058174200000000 ] - [ 0.0022045000000000, 0.0000000000000000, -0.0040289200000000 ] - [ -0.0022045000000000, 0.0000000000000000, -0.0040289200000000 ] - [ 0.0003972900000000, 0.0003972900000000, 0.0024826200000000 ] - [ -0.0003972900000000, 0.0003972900000000, 0.0024826200000000 ] - [ 0.0003972900000000, -0.0003972900000000, 0.0024826200000000 ] - [ -0.0003972900000000, -0.0003972900000000, 0.0024826200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0190259900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009238000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009238000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004501200000000 ] - [ 0.0000000900000000, 0.0000000000000000, 0.0010663100000000 ] - [ -0.0000000900000000, 0.0000000000000000, 0.0010663100000000 ] - [ 0.0000008000000000, 0.0000000000000000, 0.0010651500000000 ] - [ -0.0000008000000000, 0.0000000000000000, 0.0010651500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1949288700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0158423700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0158423700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0111418900000000 ] - [ 0.0000084500000000, 0.0000084500000000, 0.0040538400000000 ] - [ -0.0000084500000000, 0.0000084500000000, 0.0040538400000000 ] - [ 0.0000084500000000, -0.0000084500000000, 0.0040538400000000 ] - [ -0.0000084500000000, -0.0000084500000000, 0.0040538400000000 ] - [ 0.0000000000000000, 0.0000000900000000, 0.0010663100000000 ] - [ 0.0000000000000000, 0.0000008000000000, 0.0010651500000000 ] - [ 0.0000000000000000, -0.0000000900000000, 0.0010663100000000 ] - [ 0.0000000000000000, -0.0000008000000000, 0.0010651500000000 ] - [ 0.0000000000000000, -0.0016893900000000, 0.0023238400000000 ] - [ 0.0000000000000000, -0.0005741500000000, 0.0013749900000000 ] - [ 0.0000000000000000, 0.0016893900000000, 0.0023238400000000 ] - [ 0.0000000000000000, 0.0005741500000000, 0.0013749900000000 ] - [ -0.0016893900000000, 0.0000000000000000, 0.0023238400000000 ] - [ 0.0016893900000000, 0.0000000000000000, 0.0023238400000000 ] - [ -0.0005741500000000, 0.0000000000000000, 0.0013749900000000 ] - [ 0.0005741500000000, 0.0000000000000000, 0.0013749900000000 ] - [ -0.0000059900000000, 0.0000000000000000, 0.0002033400000000 ] - [ 0.0000059900000000, 0.0000000000000000, 0.0002033400000000 ] - [ -0.0000023300000000, 0.0000000000000000, 0.0001986800000000 ] - [ 0.0000023300000000, 0.0000000000000000, 0.0001986800000000 ] - [ 0.0000000000000000, -0.0000059900000000, 0.0002033400000000 ] - [ 0.0000000000000000, -0.0000023300000000, 0.0001986800000000 ] - [ 0.0000000000000000, 0.0000059900000000, 0.0002033400000000 ] - [ 0.0000000000000000, 0.0000023300000000, 0.0001986800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0045419800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022033700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022033700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017305100000000 ] - [ -0.0000633800000000, -0.0000633800000000, 0.0030757400000000 ] - [ 0.0000633800000000, -0.0000633800000000, 0.0030757400000000 ] - [ -0.0000633800000000, 0.0000633800000000, 0.0030757400000000 ] - [ 0.0000633800000000, 0.0000633800000000, 0.0030757400000000 ] - [ 0.0000000000000000, -0.0221806100000000, 0.0053918400000000 ] - [ 0.0000000000000000, -0.0026347300000000, -0.0044930500000000 ] - [ 0.0000000000000000, 0.0221806100000000, 0.0053918400000000 ] - [ 0.0000000000000000, 0.0026347300000000, -0.0044930500000000 ] - [ -0.0000009600000000, -0.0000009600000000, 0.0003308900000000 ] - [ 0.0000009600000000, -0.0000009600000000, 0.0003308900000000 ] - [ -0.0000009600000000, 0.0000009600000000, 0.0003308900000000 ] - [ 0.0000009600000000, 0.0000009600000000, 0.0003308900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0309961900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010815300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010815300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019810700000000 ] - [ -0.0221806100000000, 0.0000000000000000, 0.0053918400000000 ] - [ 0.0221806100000000, 0.0000000000000000, 0.0053918400000000 ] - [ -0.0026347300000000, 0.0000000000000000, -0.0044930500000000 ] - [ 0.0026347300000000, 0.0000000000000000, -0.0044930500000000 ] - [ -0.0010835400000000, -0.0010835400000000, -0.0005555200000000 ] - [ 0.0010835400000000, -0.0010835400000000, -0.0005555200000000 ] - [ -0.0010835400000000, 0.0010835400000000, -0.0005555200000000 ] - [ 0.0010835400000000, 0.0010835400000000, -0.0005555200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022470100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012186000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012186000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007643800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011674600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010049800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010049800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009224700000000 ] - [ 0.0001794400000000, 0.0001794400000000, -0.0013590700000000 ] - [ -0.0001794400000000, 0.0001794400000000, -0.0013590700000000 ] - [ 0.0001794400000000, -0.0001794400000000, -0.0013590700000000 ] - [ -0.0001794400000000, -0.0001794400000000, -0.0013590700000000 ] - [ -0.0000717900000000, -0.0000717900000000, -0.0046370000000000 ] - [ 0.0000717900000000, -0.0000717900000000, -0.0046370000000000 ] - [ -0.0000717900000000, 0.0000717900000000, -0.0046370000000000 ] - [ 0.0000717900000000, 0.0000717900000000, -0.0046370000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0179495700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0080113600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0080113600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0046929000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0632515800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0133197800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0133197800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0118194300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0107375100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0036181400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0036181400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025098600000000 ] - [ 0.0000110700000000, 0.0000110700000000, -0.0017454900000000 ] - [ -0.0000110700000000, 0.0000110700000000, -0.0017454900000000 ] - [ 0.0000110700000000, -0.0000110700000000, -0.0017454900000000 ] - [ -0.0000110700000000, -0.0000110700000000, -0.0017454900000000 ] - [ -0.0000006400000000, -0.0000006400000000, -0.0031664100000000 ] - [ 0.0000006400000000, -0.0000006400000000, -0.0031664100000000 ] - [ -0.0000006400000000, 0.0000006400000000, -0.0031664100000000 ] - [ 0.0000006400000000, 0.0000006400000000, -0.0031664100000000 ] - [ -0.0056038000000000, -0.0056038000000000, 0.0194541400000000 ] - [ 0.0056038000000000, -0.0056038000000000, 0.0194541400000000 ] - [ -0.0056038000000000, 0.0056038000000000, 0.0194541400000000 ] - [ 0.0056038000000000, 0.0056038000000000, 0.0194541400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029655600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029223100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029223100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029001000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015382300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015363400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015363400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015365200000000 ] - [ 0.0038896000000000, 0.0038896000000000, -0.0010751600000000 ] - [ -0.0038896000000000, 0.0038896000000000, -0.0010751600000000 ] - [ 0.0038896000000000, -0.0038896000000000, -0.0010751600000000 ] - [ -0.0038896000000000, -0.0038896000000000, -0.0010751600000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000405300000000, 0.0000000000000000, -0.0002153200000000 ] - [ 0.0000405300000000, 0.0000000000000000, -0.0002153200000000 ] - [ -0.0000111200000000, 0.0000000000000000, -0.0001807700000000 ] - [ 0.0000111200000000, 0.0000000000000000, -0.0001807700000000 ] - [ 0.0000000000000000, -0.0000405300000000, -0.0002153200000000 ] - [ 0.0000000000000000, -0.0000111200000000, -0.0001807700000000 ] - [ 0.0000000000000000, 0.0000405300000000, -0.0002153200000000 ] - [ 0.0000000000000000, 0.0000111200000000, -0.0001807700000000 ] - [ 0.0000000000000000, -0.0191775500000000, -0.0075874700000000 ] - [ 0.0000000000000000, -0.0021898400000000, 0.0022245200000000 ] - [ 0.0000000000000000, 0.0191775500000000, -0.0075874700000000 ] - [ 0.0000000000000000, 0.0021898400000000, 0.0022245200000000 ] - [ -0.0191775500000000, 0.0000000000000000, -0.0075874700000000 ] - [ 0.0191775500000000, 0.0000000000000000, -0.0075874700000000 ] - [ -0.0021898400000000, 0.0000000000000000, 0.0022245200000000 ] - [ 0.0021898400000000, 0.0000000000000000, 0.0022245200000000 ] - [ -0.0003931500000000, -0.0003931500000000, -0.0030337400000000 ] - [ 0.0003931500000000, -0.0003931500000000, -0.0030337400000000 ] - [ -0.0003931500000000, 0.0003931500000000, -0.0030337400000000 ] - [ 0.0003931500000000, 0.0003931500000000, -0.0030337400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0181428600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004020700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004020700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009581100000000 ] - [ 0.0000002400000000, 0.0000000000000000, -0.0010689900000000 ] - [ -0.0000002400000000, 0.0000000000000000, -0.0010689900000000 ] - [ -0.0000003000000000, 0.0000000000000000, -0.0010675100000000 ] - [ 0.0000003000000000, 0.0000000000000000, -0.0010675100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1960096600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0122028600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0122028600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0074937100000000 ] - [ -0.0000079100000000, -0.0000079100000000, -0.0003398500000000 ] - [ 0.0000079100000000, -0.0000079100000000, -0.0003398500000000 ] - [ -0.0000079100000000, 0.0000079100000000, -0.0003398500000000 ] - [ 0.0000079100000000, 0.0000079100000000, -0.0003398500000000 ] - [ 0.0000000000000000, 0.0000002400000000, -0.0010689900000000 ] - [ 0.0000000000000000, -0.0000003000000000, -0.0010675100000000 ] - [ 0.0000000000000000, -0.0000002400000000, -0.0010689900000000 ] - [ 0.0000000000000000, 0.0000003000000000, -0.0010675100000000 ] - [ 0.0000000000000000, 0.0017162700000000, -0.0005558600000000 ] - [ 0.0000000000000000, 0.0005780000000000, 0.0004057100000000 ] - [ 0.0000000000000000, -0.0017162700000000, -0.0005558600000000 ] - [ 0.0000000000000000, -0.0005780000000000, 0.0004057100000000 ] - [ 0.0017162700000000, 0.0000000000000000, -0.0005558600000000 ] - [ -0.0017162700000000, 0.0000000000000000, -0.0005558600000000 ] - [ 0.0005780000000000, 0.0000000000000000, 0.0004057100000000 ] - [ -0.0005780000000000, 0.0000000000000000, 0.0004057100000000 ] - [ 0.0000067000000000, 0.0000000000000000, -0.0019809500000000 ] - [ -0.0000067000000000, 0.0000000000000000, -0.0019809500000000 ] - [ 0.0000029100000000, 0.0000000000000000, -0.0019771500000000 ] - [ -0.0000029100000000, 0.0000000000000000, -0.0019771500000000 ] - [ 0.0000000000000000, 0.0000067000000000, -0.0019809500000000 ] - [ 0.0000000000000000, 0.0000029100000000, -0.0019771500000000 ] - [ 0.0000000000000000, -0.0000067000000000, -0.0019809500000000 ] - [ 0.0000000000000000, -0.0000029100000000, -0.0019771500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0051269300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027517600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027517600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022769100000000 ] - [ 0.0000646900000000, 0.0000646900000000, -0.0025466100000000 ] - [ -0.0000646900000000, 0.0000646900000000, -0.0025466100000000 ] - [ 0.0000646900000000, -0.0000646900000000, -0.0025466100000000 ] - [ -0.0000646900000000, -0.0000646900000000, -0.0025466100000000 ] - [ 0.0000000000000000, 0.0224795300000000, -0.0053537200000000 ] - [ 0.0000000000000000, 0.0026550300000000, 0.0045432200000000 ] - [ 0.0000000000000000, -0.0224795300000000, -0.0053537200000000 ] - [ 0.0000000000000000, -0.0026550300000000, 0.0045432200000000 ] - [ 0.0000017400000000, 0.0000017400000000, -0.0040589200000000 ] - [ -0.0000017400000000, 0.0000017400000000, -0.0040589200000000 ] - [ 0.0000017400000000, -0.0000017400000000, -0.0040589200000000 ] - [ -0.0000017400000000, -0.0000017400000000, -0.0040589200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0278194600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026709700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026709700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0057604600000000 ] - [ 0.0224795300000000, 0.0000000000000000, -0.0053537200000000 ] - [ -0.0224795300000000, 0.0000000000000000, -0.0053537200000000 ] - [ 0.0026550300000000, 0.0000000000000000, 0.0045432200000000 ] - [ -0.0026550300000000, 0.0000000000000000, 0.0045432200000000 ] - [ 0.0010758500000000, 0.0010758500000000, 0.0009290400000000 ] - [ -0.0010758500000000, 0.0010758500000000, 0.0009290400000000 ] - [ 0.0010758500000000, -0.0010758500000000, 0.0009290400000000 ] - [ -0.0010758500000000, -0.0010758500000000, 0.0009290400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018861500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008650900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008650900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004139700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015336000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013697200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013697200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012862600000000 ] - [ -0.0001814600000000, -0.0001814600000000, 0.0010021700000000 ] - [ 0.0001814600000000, -0.0001814600000000, 0.0010021700000000 ] - [ -0.0001814600000000, 0.0001814600000000, 0.0010021700000000 ] - [ 0.0001814600000000, 0.0001814600000000, 0.0010021700000000 ] - [ 0.0000705400000000, 0.0000705400000000, 0.0017459700000000 ] - [ -0.0000705400000000, 0.0000705400000000, 0.0017459700000000 ] - [ 0.0000705400000000, -0.0000705400000000, 0.0017459700000000 ] - [ -0.0000705400000000, -0.0000705400000000, 0.0017459700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0219945400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0050758800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0050758800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017628400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0693375900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0134360100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0134360100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0119545700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0079324200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007075300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007075300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004058900000000 ] - [ -0.0000118000000000, -0.0000118000000000, 0.0046615300000000 ] - [ 0.0000118000000000, -0.0000118000000000, 0.0046615300000000 ] - [ -0.0000118000000000, 0.0000118000000000, 0.0046615300000000 ] - [ 0.0000118000000000, 0.0000118000000000, 0.0046615300000000 ] - [ 0.0000007000000000, 0.0000007000000000, 0.0031787700000000 ] - [ -0.0000007000000000, 0.0000007000000000, 0.0031787700000000 ] - [ 0.0000007000000000, -0.0000007000000000, 0.0031787700000000 ] - [ -0.0000007000000000, -0.0000007000000000, 0.0031787700000000 ] - [ 0.0057646500000000, 0.0057646500000000, -0.0180491400000000 ] - [ -0.0057646500000000, 0.0057646500000000, -0.0180491400000000 ] - [ 0.0057646500000000, -0.0057646500000000, -0.0180491400000000 ] - [ -0.0057646500000000, -0.0057646500000000, -0.0180491400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015874100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015468000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015468000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015233500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029426700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029378700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029378700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029358900000000 ] - [ -0.0039364400000000, -0.0039364400000000, -0.0003503000000000 ] - [ 0.0039364400000000, -0.0039364400000000, -0.0003503000000000 ] - [ -0.0039364400000000, 0.0039364400000000, -0.0003503000000000 ] - [ 0.0039364400000000, 0.0039364400000000, -0.0003503000000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000787500000000, -0.0000038800000000, 0.0008929000000000 ] - [ -0.0000748500000000, -0.0000031100000000, 0.0008871400000000 ] - [ 0.0000787500000000, 0.0000038800000000, 0.0008929000000000 ] - [ -0.0000748500000000, 0.0000031100000000, 0.0008871400000000 ] - [ -0.0000019100000000, 0.0000000000000000, 0.0009463700000000 ] - [ 0.0000130900000000, 0.0000000000000000, 0.0008339000000000 ] - [ -0.0000065600000000, 0.0000000000000000, 0.0009328100000000 ] - [ 0.0000066300000000, 0.0000000000000000, 0.0008452300000000 ] - [ -0.0015836800000000, 0.0000000000000000, -0.0050257600000000 ] - [ -0.0015652200000000, 0.0000000000000000, 0.0032682200000000 ] - [ 0.0000874100000000, 0.0000000000000000, -0.0024666600000000 ] - [ 0.0000909600000000, 0.0000000000000000, 0.0006926600000000 ] - [ 0.0044585000000000, -0.0000053900000000, -0.0008946400000000 ] - [ -0.0037409200000000, 0.0000023200000000, -0.0008873500000000 ] - [ 0.0044585000000000, 0.0000053900000000, -0.0008946400000000 ] - [ -0.0037409200000000, -0.0000023200000000, -0.0008873500000000 ] - [ 0.0031467400000000, 0.0000000000000000, -0.0002892900000000 ] - [ -0.0017892200000000, 0.0000000000000000, -0.0002841700000000 ] - [ 0.0007380600000000, 0.0000000000000000, -0.0002668800000000 ] - [ -0.0006775700000000, 0.0000000000000000, -0.0002641500000000 ] - [ -0.0013370300000000, -0.0034952600000000, -0.0036471200000000 ] - [ -0.0012648200000000, 0.0034678300000000, 0.0041600700000000 ] - [ -0.0013370300000000, 0.0034952600000000, -0.0036471200000000 ] - [ -0.0012648200000000, -0.0034678300000000, 0.0041600700000000 ] - [ 0.0000009700000000, -0.0000047800000000, 0.0000006500000000 ] - [ -0.0000012300000000, -0.0000040500000000, 0.0000016100000000 ] - [ 0.0000009700000000, 0.0000047800000000, 0.0000006500000000 ] - [ -0.0000012300000000, 0.0000040500000000, 0.0000016100000000 ] - [ 0.0000249400000000, -0.0002262200000000, -0.0029360900000000 ] - [ 0.0000271700000000, 0.0002285800000000, -0.0007822300000000 ] - [ 0.0000249400000000, 0.0002262200000000, -0.0029360900000000 ] - [ 0.0000271700000000, -0.0002285800000000, -0.0007822300000000 ] - [ 0.0000579400000000, 0.0000000000000000, 0.0018679900000000 ] - [ -0.0000355100000000, 0.0000000000000000, 0.0018557700000000 ] - [ 0.0000200300000000, 0.0000000000000000, 0.0018700300000000 ] - [ -0.0000194700000000, 0.0000000000000000, 0.0018562100000000 ] - [ 0.0000036700000000, 0.0000000000000000, 0.0000014700000000 ] - [ -0.0000021600000000, 0.0000000000000000, 0.0000010900000000 ] - [ 0.0000036700000000, 0.0000000000000000, 0.0000033600000000 ] - [ -0.0000038500000000, 0.0000000000000000, -0.0000011000000000 ] - [ -0.0000002400000000, 0.0000000000000000, 0.0008801900000000 ] - [ -0.0000001000000000, 0.0000000000000000, 0.0009035200000000 ] - [ -0.0000000600000000, 0.0000000000000000, 0.0008767200000000 ] - [ -0.0000003700000000, 0.0000000000000000, 0.0009043100000000 ] - [ 0.0000241700000000, 0.0000000000000000, 0.0008906100000000 ] - [ -0.0000239800000000, 0.0000000100000000, 0.0008916400000000 ] - [ 0.0000241700000000, 0.0000000000000000, 0.0008906100000000 ] - [ -0.0000239800000000, -0.0000000100000000, 0.0008916400000000 ] - [ 0.0000002300000000, 0.0000070900000000, -0.0008898500000000 ] - [ -0.0000003700000000, -0.0000057600000000, -0.0008915200000000 ] - [ 0.0000002300000000, -0.0000070900000000, -0.0008898500000000 ] - [ -0.0000003700000000, 0.0000057600000000, -0.0008915200000000 ] - [ 0.0000058800000000, 0.0000000000000000, -0.0008912500000000 ] - [ -0.0000062200000000, 0.0000000000000000, -0.0008897600000000 ] - [ -0.0000072000000000, 0.0000000000000000, -0.0008933700000000 ] - [ 0.0000068400000000, 0.0000000000000000, -0.0008883300000000 ] - [ -0.0000000400000000, -0.0000000800000000, -0.0002785800000000 ] - [ -0.0000003800000000, -0.0000000800000000, -0.0002400100000000 ] - [ -0.0000000400000000, 0.0000000800000000, -0.0002785800000000 ] - [ -0.0000003800000000, 0.0000000800000000, -0.0002400100000000 ] - [ 0.0000018400000000, 0.0000000000000000, 0.0002636700000000 ] - [ -0.0000018200000000, 0.0000000000000000, 0.0002675700000000 ] - [ 0.0000019800000000, 0.0000000000000000, 0.0002675900000000 ] - [ -0.0000020100000000, 0.0000000000000000, 0.0002661400000000 ] - [ -0.0000101800000000, 0.0000000000000000, -0.0000625700000000 ] - [ -0.0000096600000000, 0.0000000000000000, 0.0000621700000000 ] - [ 0.0000003000000000, 0.0000000000000000, -0.0001296500000000 ] - [ 0.0000011200000000, 0.0000000000000000, 0.0001296500000000 ] - [ 0.0000003300000000, 0.0000000000000000, -0.0018544200000000 ] - [ 0.0000002300000000, 0.0000000000000000, -0.0018590700000000 ] - [ 0.0000002700000000, 0.0000000000000000, -0.0018666800000000 ] - [ -0.0000004700000000, 0.0000000000000000, -0.0018597400000000 ] - [ 0.0000003300000000, -0.0000000600000000, 0.0016797600000000 ] - [ 0.0000008400000000, 0.0000008500000000, 0.0020447400000000 ] - [ 0.0000003300000000, 0.0000000600000000, 0.0016797600000000 ] - [ 0.0000008400000000, -0.0000008500000000, 0.0020447400000000 ] - [ 0.0002386300000000, 0.0000005800000000, -0.0000003900000000 ] - [ -0.0002361600000000, 0.0000004400000000, -0.0000005000000000 ] - [ 0.0002386300000000, -0.0000005800000000, -0.0000003900000000 ] - [ -0.0002361600000000, -0.0000004400000000, -0.0000005000000000 ] - [ -0.0109543200000000, 0.0000000000000000, 0.0002691600000000 ] - [ 0.0050404700000000, 0.0000000000000000, 0.0001799300000000 ] - [ -0.0017600600000000, 0.0000000000000000, 0.0001820600000000 ] - [ 0.0015916000000000, 0.0000000000000000, 0.0001804100000000 ] - [ 0.0006568900000000, 0.0012761800000000, -0.0020374800000000 ] - [ 0.0006498400000000, -0.0012861400000000, 0.0016817100000000 ] - [ 0.0006568900000000, -0.0012761800000000, -0.0020374800000000 ] - [ 0.0006498400000000, 0.0012861400000000, 0.0016817100000000 ] - [ -0.0000000300000000, 0.0000003800000000, 0.0001843900000000 ] - [ -0.0000000600000000, 0.0000000200000000, 0.0001811300000000 ] - [ -0.0000000300000000, -0.0000003800000000, 0.0001843900000000 ] - [ -0.0000000600000000, -0.0000000200000000, 0.0001811300000000 ] - [ -0.0000055600000000, 0.0000000000000000, -0.0001803000000000 ] - [ 0.0000043100000000, 0.0000000000000000, -0.0001801700000000 ] - [ -0.0000047100000000, 0.0000000000000000, -0.0001801500000000 ] - [ 0.0000045000000000, 0.0000000000000000, -0.0001802400000000 ] - [ -0.0004561300000000, 0.0000000000000000, -0.0014747000000000 ] - [ 0.0002780500000000, 0.0000000000000000, -0.0014406400000000 ] - [ -0.0001743000000000, 0.0000000000000000, -0.0014544100000000 ] - [ 0.0001725700000000, 0.0000000000000000, -0.0014481000000000 ] - [ 0.0022551100000000, 0.0050395900000000, 0.0106919800000000 ] - [ 0.0022525700000000, -0.0050798800000000, -0.0078191000000000 ] - [ 0.0022551100000000, -0.0050395900000000, 0.0106919800000000 ] - [ 0.0022525700000000, 0.0050798800000000, -0.0078191000000000 ] - [ -0.0000032400000000, -0.0000180500000000, 0.0005978600000000 ] - [ 0.0000005600000000, 0.0000201800000000, -0.0006007900000000 ] - [ -0.0000032400000000, 0.0000180500000000, 0.0005978600000000 ] - [ 0.0000005600000000, -0.0000201800000000, -0.0006007900000000 ] - [ 0.0000013400000000, -0.0000031600000000, -0.0014036900000000 ] - [ -0.0000009200000000, 0.0000011000000000, -0.0015071400000000 ] - [ 0.0000013400000000, 0.0000031600000000, -0.0014036900000000 ] - [ -0.0000009200000000, -0.0000011000000000, -0.0015071400000000 ] - [ 0.0000003600000000, 0.0000000000000000, 0.0014507400000000 ] - [ -0.0000015400000000, 0.0000000000000000, 0.0014540100000000 ] - [ 0.0000039800000000, 0.0000000000000000, 0.0014576800000000 ] - [ -0.0000047900000000, 0.0000000000000000, 0.0014473900000000 ] - [ -0.0000031300000000, 0.0000000000000000, -0.0000098500000000 ] - [ 0.0000023400000000, 0.0000000000000000, 0.0000010600000000 ] - [ -0.0000034000000000, 0.0000000000000000, -0.0000085200000000 ] - [ 0.0000031700000000, 0.0000000000000000, 0.0000037400000000 ] - [ -0.0027186200000000, 0.0000000000000000, 0.0007123200000000 ] - [ 0.0025121700000000, 0.0000000000000000, 0.0007005100000000 ] - [ -0.0012833400000000, 0.0000000000000000, 0.0007042900000000 ] - [ 0.0013162900000000, 0.0000000000000000, 0.0007036100000000 ] - [ 0.0000037700000000, 0.0000093000000000, -0.0007533700000000 ] - [ -0.0000039100000000, -0.0000137100000000, -0.0006592600000000 ] - [ 0.0000037700000000, -0.0000093000000000, -0.0007533700000000 ] - [ -0.0000039100000000, 0.0000137100000000, -0.0006592600000000 ] - [ -0.0000018800000000, -0.0000002000000000, 0.0006994000000000 ] - [ 0.0000029100000000, -0.0000000800000000, 0.0007020800000000 ] - [ -0.0000018800000000, 0.0000002000000000, 0.0006994000000000 ] - [ 0.0000029100000000, 0.0000000800000000, 0.0007020800000000 ] - [ -0.0001043100000000, 0.0000000000000000, -0.0007030300000000 ] - [ 0.0001052300000000, 0.0000000000000000, -0.0007001600000000 ] - [ -0.0001131800000000, 0.0000000000000000, -0.0007042700000000 ] - [ 0.0001134000000000, 0.0000000000000000, -0.0007032800000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0022282400000000, -0.0003298500000000 ] - [ 0.0000000000000000, 0.0006192200000000, 0.0008715000000000 ] - [ 0.0000000000000000, -0.0022282400000000, -0.0003298500000000 ] - [ 0.0000000000000000, -0.0006192200000000, 0.0008715000000000 ] - [ 0.0022282400000000, 0.0000000000000000, -0.0003298500000000 ] - [ -0.0022282400000000, 0.0000000000000000, -0.0003298500000000 ] - [ 0.0006192200000000, 0.0000000000000000, 0.0008715000000000 ] - [ -0.0006192200000000, 0.0000000000000000, 0.0008715000000000 ] - [ -0.0032367300000000, 0.0000000000000000, -0.0028686900000000 ] - [ 0.0032367300000000, 0.0000000000000000, -0.0028686900000000 ] - [ -0.0006156100000000, 0.0000000000000000, -0.0006300500000000 ] - [ 0.0006156100000000, 0.0000000000000000, -0.0006300500000000 ] - [ 0.0000000000000000, -0.0032367300000000, -0.0028686900000000 ] - [ 0.0000000000000000, -0.0006156100000000, -0.0006300500000000 ] - [ 0.0000000000000000, 0.0032367300000000, -0.0028686900000000 ] - [ 0.0000000000000000, 0.0006156100000000, -0.0006300500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0144662000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011171800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011171800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020454200000000 ] - [ 0.0000572500000000, 0.0000572500000000, 0.0067517600000000 ] - [ -0.0000572500000000, 0.0000572500000000, 0.0067517600000000 ] - [ 0.0000572500000000, -0.0000572500000000, 0.0067517600000000 ] - [ -0.0000572500000000, -0.0000572500000000, 0.0067517600000000 ] - [ 0.0000000000000000, 0.0000915700000000, -0.0006240000000000 ] - [ 0.0000000000000000, 0.0000598800000000, -0.0005629600000000 ] - [ 0.0000000000000000, -0.0000915700000000, -0.0006240000000000 ] - [ 0.0000000000000000, -0.0000598800000000, -0.0005629600000000 ] - [ -0.0003388600000000, -0.0003388600000000, -0.0026108500000000 ] - [ 0.0003388600000000, -0.0003388600000000, -0.0026108500000000 ] - [ -0.0003388600000000, 0.0003388600000000, -0.0026108500000000 ] - [ 0.0003388600000000, 0.0003388600000000, -0.0026108500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001935200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008245300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008245300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012797200000000 ] - [ 0.0000915700000000, 0.0000000000000000, -0.0006240000000000 ] - [ -0.0000915700000000, 0.0000000000000000, -0.0006240000000000 ] - [ 0.0000598800000000, 0.0000000000000000, -0.0005629600000000 ] - [ -0.0000598800000000, 0.0000000000000000, -0.0005629600000000 ] - [ -0.0000014000000000, 0.0000000000000000, 0.0002853500000000 ] - [ 0.0000014000000000, 0.0000000000000000, 0.0002853500000000 ] - [ -0.0000004100000000, 0.0000000000000000, 0.0002850600000000 ] - [ 0.0000004100000000, 0.0000000000000000, 0.0002850600000000 ] - [ 0.0000000000000000, -0.0000014000000000, 0.0002853500000000 ] - [ 0.0000000000000000, -0.0000004100000000, 0.0002850600000000 ] - [ 0.0000000000000000, 0.0000014000000000, 0.0002853500000000 ] - [ 0.0000000000000000, 0.0000004100000000, 0.0002850600000000 ] - [ 0.0000000000000000, 0.0000119100000000, -0.0014943600000000 ] - [ 0.0000000000000000, 0.0000063800000000, -0.0014862200000000 ] - [ 0.0000000000000000, -0.0000119100000000, -0.0014943600000000 ] - [ 0.0000000000000000, -0.0000063800000000, -0.0014862200000000 ] - [ 0.0000119100000000, 0.0000000000000000, -0.0014943600000000 ] - [ -0.0000119100000000, 0.0000000000000000, -0.0014943600000000 ] - [ 0.0000063800000000, 0.0000000000000000, -0.0014862200000000 ] - [ -0.0000063800000000, 0.0000000000000000, -0.0014862200000000 ] - [ 0.0000012200000000, 0.0000012200000000, -0.0018102500000000 ] - [ -0.0000012200000000, 0.0000012200000000, -0.0018102500000000 ] - [ 0.0000012200000000, -0.0000012200000000, -0.0018102500000000 ] - [ -0.0000012200000000, -0.0000012200000000, -0.0018102500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013066200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012951000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012951000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012861800000000 ] - [ -0.0000262200000000, 0.0000000000000000, -0.0006745800000000 ] - [ 0.0000262200000000, 0.0000000000000000, -0.0006745800000000 ] - [ -0.0000572800000000, 0.0000000000000000, -0.0005775800000000 ] - [ 0.0000572800000000, 0.0000000000000000, -0.0005775800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032187200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030535500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030535500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029754600000000 ] - [ -0.0000130900000000, -0.0000130900000000, 0.0006859600000000 ] - [ 0.0000130900000000, -0.0000130900000000, 0.0006859600000000 ] - [ -0.0000130900000000, 0.0000130900000000, 0.0006859600000000 ] - [ 0.0000130900000000, 0.0000130900000000, 0.0006859600000000 ] - [ 0.0000000000000000, -0.0000262200000000, -0.0006745800000000 ] - [ 0.0000000000000000, -0.0000572800000000, -0.0005775800000000 ] - [ 0.0000000000000000, 0.0000262200000000, -0.0006745800000000 ] - [ 0.0000000000000000, 0.0000572800000000, -0.0005775800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0367118100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020677000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020677000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011877300000000 ] - [ -0.0018659000000000, -0.0018659000000000, -0.0003516900000000 ] - [ 0.0018659000000000, -0.0018659000000000, -0.0003516900000000 ] - [ -0.0018659000000000, 0.0018659000000000, -0.0003516900000000 ] - [ 0.0018659000000000, 0.0018659000000000, -0.0003516900000000 ] - [ -0.0000015200000000, -0.0000015200000000, 0.0008500200000000 ] - [ 0.0000015200000000, -0.0000015200000000, 0.0008500200000000 ] - [ -0.0000015200000000, 0.0000015200000000, 0.0008500200000000 ] - [ 0.0000015200000000, 0.0000015200000000, 0.0008500200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005045700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005006900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005006900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004996500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0093512600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018321400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018321400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030782600000000 ] - [ 0.0053669200000000, 0.0053669200000000, -0.0004800700000000 ] - [ -0.0053669200000000, 0.0053669200000000, -0.0004800700000000 ] - [ 0.0053669200000000, -0.0053669200000000, -0.0004800700000000 ] - [ -0.0053669200000000, -0.0053669200000000, -0.0004800700000000 ] - [ 0.0000826700000000, 0.0000826700000000, 0.0016893500000000 ] - [ -0.0000826700000000, 0.0000826700000000, 0.0016893500000000 ] - [ 0.0000826700000000, -0.0000826700000000, 0.0016893500000000 ] - [ -0.0000826700000000, -0.0000826700000000, 0.0016893500000000 ] - [ -0.0000000500000000, -0.0000000500000000, 0.0003189900000000 ] - [ 0.0000000500000000, -0.0000000500000000, 0.0003189900000000 ] - [ -0.0000000500000000, 0.0000000500000000, 0.0003189900000000 ] - [ 0.0000000500000000, 0.0000000500000000, 0.0003189900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0032609600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0032217600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0032217600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0031959400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021690800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017115600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017115600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014325200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0068260600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021634800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021634800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010943900000000 ] - [ -0.0005076000000000, -0.0005076000000000, 0.0005651600000000 ] - [ 0.0005076000000000, -0.0005076000000000, 0.0005651600000000 ] - [ -0.0005076000000000, 0.0005076000000000, 0.0005651600000000 ] - [ 0.0005076000000000, 0.0005076000000000, 0.0005651600000000 ] - [ -0.0000338900000000, -0.0000338900000000, 0.0019333100000000 ] - [ 0.0000338900000000, -0.0000338900000000, 0.0019333100000000 ] - [ -0.0000338900000000, 0.0000338900000000, 0.0019333100000000 ] - [ 0.0000338900000000, 0.0000338900000000, 0.0019333100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005939500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005777700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005777700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005604600000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0022182800000000, 0.0021046500000000 ] - [ 0.0000000000000000, -0.0006200400000000, 0.0009102100000000 ] - [ 0.0000000000000000, 0.0022182800000000, 0.0021046500000000 ] - [ 0.0000000000000000, 0.0006200400000000, 0.0009102100000000 ] - [ -0.0022182800000000, 0.0000000000000000, 0.0021046500000000 ] - [ 0.0022182800000000, 0.0000000000000000, 0.0021046500000000 ] - [ -0.0006200400000000, 0.0000000000000000, 0.0009102100000000 ] - [ 0.0006200400000000, 0.0000000000000000, 0.0009102100000000 ] - [ 0.0032505500000000, 0.0000000000000000, 0.0010762300000000 ] - [ -0.0032505500000000, 0.0000000000000000, 0.0010762300000000 ] - [ 0.0006199200000000, 0.0000000000000000, -0.0011536100000000 ] - [ -0.0006199200000000, 0.0000000000000000, -0.0011536100000000 ] - [ 0.0000000000000000, 0.0032505500000000, 0.0010762300000000 ] - [ 0.0000000000000000, 0.0006199200000000, -0.0011536100000000 ] - [ 0.0000000000000000, -0.0032505500000000, 0.0010762300000000 ] - [ 0.0000000000000000, -0.0006199200000000, -0.0011536100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0137338000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016317700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016317700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025543900000000 ] - [ -0.0000678400000000, -0.0000678400000000, -0.0062561500000000 ] - [ 0.0000678400000000, -0.0000678400000000, -0.0062561500000000 ] - [ -0.0000678400000000, 0.0000678400000000, -0.0062561500000000 ] - [ 0.0000678400000000, 0.0000678400000000, -0.0062561500000000 ] - [ 0.0000000000000000, -0.0000938500000000, 0.0006233200000000 ] - [ 0.0000000000000000, -0.0000613300000000, 0.0005623200000000 ] - [ 0.0000000000000000, 0.0000938500000000, 0.0006233200000000 ] - [ 0.0000000000000000, 0.0000613300000000, 0.0005623200000000 ] - [ 0.0003411700000000, 0.0003411700000000, -0.0011145100000000 ] - [ -0.0003411700000000, 0.0003411700000000, -0.0011145100000000 ] - [ 0.0003411700000000, -0.0003411700000000, -0.0011145100000000 ] - [ -0.0003411700000000, -0.0003411700000000, -0.0011145100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0039266000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028975300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028975300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024444400000000 ] - [ -0.0000938500000000, 0.0000000000000000, 0.0006233200000000 ] - [ 0.0000938500000000, 0.0000000000000000, 0.0006233200000000 ] - [ -0.0000613300000000, 0.0000000000000000, 0.0005623200000000 ] - [ 0.0000613300000000, 0.0000000000000000, 0.0005623200000000 ] - [ 0.0000015100000000, 0.0000000000000000, 0.0014949900000000 ] - [ -0.0000015100000000, 0.0000000000000000, 0.0014949900000000 ] - [ 0.0000007300000000, 0.0000000000000000, 0.0014937600000000 ] - [ -0.0000007300000000, 0.0000000000000000, 0.0014937600000000 ] - [ 0.0000000000000000, 0.0000015100000000, 0.0014949900000000 ] - [ 0.0000000000000000, 0.0000007300000000, 0.0014937600000000 ] - [ 0.0000000000000000, -0.0000015100000000, 0.0014949900000000 ] - [ 0.0000000000000000, -0.0000007300000000, 0.0014937600000000 ] - [ 0.0000000000000000, -0.0000122600000000, -0.0002862900000000 ] - [ 0.0000000000000000, -0.0000090500000000, -0.0002942700000000 ] - [ 0.0000000000000000, 0.0000122600000000, -0.0002862900000000 ] - [ 0.0000000000000000, 0.0000090500000000, -0.0002942700000000 ] - [ -0.0000122600000000, 0.0000000000000000, -0.0002862900000000 ] - [ 0.0000122600000000, 0.0000000000000000, -0.0002862900000000 ] - [ -0.0000090500000000, 0.0000000000000000, -0.0002942700000000 ] - [ 0.0000090500000000, 0.0000000000000000, -0.0002942700000000 ] - [ -0.0000002400000000, -0.0000002400000000, 0.0012967100000000 ] - [ 0.0000002400000000, -0.0000002400000000, 0.0012967100000000 ] - [ -0.0000002400000000, 0.0000002400000000, 0.0012967100000000 ] - [ 0.0000002400000000, 0.0000002400000000, 0.0012967100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018295000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018131500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018131500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018028200000000 ] - [ 0.0000269800000000, 0.0000000000000000, 0.0006744100000000 ] - [ -0.0000269800000000, 0.0000000000000000, 0.0006744100000000 ] - [ 0.0000574800000000, 0.0000000000000000, 0.0005770900000000 ] - [ -0.0000574800000000, 0.0000000000000000, 0.0005770900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005040200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006698700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006698700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007509800000000 ] - [ 0.0000130300000000, 0.0000130300000000, 0.0030346400000000 ] - [ -0.0000130300000000, 0.0000130300000000, 0.0030346400000000 ] - [ 0.0000130300000000, -0.0000130300000000, 0.0030346400000000 ] - [ -0.0000130300000000, -0.0000130300000000, 0.0030346400000000 ] - [ 0.0000000000000000, 0.0000269800000000, 0.0006744100000000 ] - [ 0.0000000000000000, 0.0000574800000000, 0.0005770900000000 ] - [ 0.0000000000000000, -0.0000269800000000, 0.0006744100000000 ] - [ 0.0000000000000000, -0.0000574800000000, 0.0005770900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0357641400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024117800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024117800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015311300000000 ] - [ 0.0018527700000000, 0.0018527700000000, 0.0000005300000000 ] - [ -0.0018527700000000, 0.0018527700000000, 0.0000005300000000 ] - [ 0.0018527700000000, -0.0018527700000000, 0.0000005300000000 ] - [ -0.0018527700000000, -0.0018527700000000, 0.0000005300000000 ] - [ 0.0000016100000000, 0.0000016100000000, -0.0004987500000000 ] - [ -0.0000016100000000, 0.0000016100000000, -0.0004987500000000 ] - [ 0.0000016100000000, -0.0000016100000000, -0.0004987500000000 ] - [ -0.0000016100000000, -0.0000016100000000, -0.0004987500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008484200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008455500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008455500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008445100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0122033800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010754900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010754900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001663500000000 ] - [ -0.0054048100000000, -0.0054048100000000, 0.0034209800000000 ] - [ 0.0054048100000000, -0.0054048100000000, 0.0034209800000000 ] - [ -0.0054048100000000, 0.0054048100000000, 0.0034209800000000 ] - [ 0.0054048100000000, 0.0054048100000000, 0.0034209800000000 ] - [ -0.0000841000000000, -0.0000841000000000, -0.0016869500000000 ] - [ 0.0000841000000000, -0.0000841000000000, -0.0016869500000000 ] - [ -0.0000841000000000, 0.0000841000000000, -0.0016869500000000 ] - [ 0.0000841000000000, 0.0000841000000000, -0.0016869500000000 ] - [ -0.0000011800000000, -0.0000011800000000, -0.0032217000000000 ] - [ 0.0000011800000000, -0.0000011800000000, -0.0032217000000000 ] - [ -0.0000011800000000, 0.0000011800000000, -0.0032217000000000 ] - [ 0.0000011800000000, 0.0000011800000000, -0.0032217000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003523700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003108400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003108400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002862500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021685000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017091700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017091700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014288400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0055036700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007722200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007722200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003031400000000 ] - [ 0.0005053900000000, 0.0005053900000000, -0.0019515100000000 ] - [ -0.0005053900000000, 0.0005053900000000, -0.0019515100000000 ] - [ 0.0005053900000000, -0.0005053900000000, -0.0019515100000000 ] - [ -0.0005053900000000, -0.0005053900000000, -0.0019515100000000 ] - [ 0.0000324100000000, 0.0000324100000000, -0.0005433200000000 ] - [ -0.0000324100000000, 0.0000324100000000, -0.0005433200000000 ] - [ 0.0000324100000000, -0.0000324100000000, -0.0005433200000000 ] - [ -0.0000324100000000, -0.0000324100000000, -0.0005433200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019847200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019639300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019639300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019426100000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0153577300000000, 0.0002993600000000, 0.0009200400000000 ] - [ -0.0146584700000000, 0.0000430600000000, 0.0009056700000000 ] - [ 0.0153577300000000, -0.0002993600000000, 0.0009200400000000 ] - [ -0.0146584700000000, -0.0000430600000000, 0.0009056700000000 ] - [ 0.0239437600000000, 0.0000000000000000, -0.0005422400000000 ] - [ 0.0289967000000000, 0.0000000000000000, 0.0032338300000000 ] - [ 0.0002614500000000, 0.0000000000000000, -0.0003673800000000 ] - [ 0.0003714800000000, 0.0000000000000000, 0.0022097400000000 ] - [ -0.0000015800000000, 0.0000000000000000, -0.0009800600000000 ] - [ 0.0000015900000000, 0.0000000000000000, -0.0008146700000000 ] - [ 0.0000009900000000, 0.0000000000000000, -0.0009799300000000 ] - [ 0.0000013700000000, 0.0000000000000000, -0.0008116100000000 ] - [ 0.0002035300000000, -0.0000007300000000, -0.0008975900000000 ] - [ -0.0002049600000000, -0.0000000400000000, -0.0008959800000000 ] - [ 0.0002035300000000, 0.0000007300000000, -0.0008975900000000 ] - [ -0.0002049600000000, 0.0000000400000000, -0.0008959800000000 ] - [ 0.0244519100000000, 0.0000000000000000, 0.0002003800000000 ] - [ -0.0098150800000000, 0.0000000000000000, -0.0002443000000000 ] - [ 0.0009160200000000, 0.0000000000000000, -0.0002236600000000 ] - [ -0.0009317500000000, 0.0000000000000000, -0.0002236500000000 ] - [ -0.0000319300000000, -0.0000771900000000, -0.0003882300000000 ] - [ -0.0000083300000000, 0.0000564500000000, 0.0008730200000000 ] - [ -0.0000319300000000, 0.0000771900000000, -0.0003882300000000 ] - [ -0.0000083300000000, -0.0000564500000000, 0.0008730200000000 ] - [ 0.0008378700000000, 0.0000104500000000, -0.0000026500000000 ] - [ -0.0008677800000000, 0.0000065900000000, -0.0000018200000000 ] - [ 0.0008378700000000, -0.0000104500000000, -0.0000026500000000 ] - [ -0.0008677800000000, -0.0000065900000000, -0.0000018200000000 ] - [ -0.0000002200000000, -0.0000005400000000, -0.0019455200000000 ] - [ 0.0000000500000000, 0.0000003900000000, -0.0018028800000000 ] - [ -0.0000002200000000, 0.0000005400000000, -0.0019455200000000 ] - [ 0.0000000500000000, -0.0000003900000000, -0.0018028800000000 ] - [ 0.0133936500000000, 0.0000000000000000, 0.0016040300000000 ] - [ -0.0128704800000000, 0.0000000000000000, 0.0018365100000000 ] - [ 0.0028577400000000, 0.0000000000000000, 0.0018877300000000 ] - [ -0.0027543900000000, 0.0000000000000000, 0.0018741500000000 ] - [ 0.0000374500000000, 0.0000000000000000, 0.0000907700000000 ] - [ 0.0000228300000000, 0.0000000000000000, -0.0001108900000000 ] - [ 0.0000117900000000, 0.0000000000000000, 0.0014939900000000 ] - [ 0.0000128200000000, 0.0000000000000000, -0.0015036900000000 ] - [ 0.0000006400000000, 0.0000000000000000, 0.0008840600000000 ] - [ 0.0000003500000000, 0.0000000000000000, 0.0008855500000000 ] - [ -0.0000001000000000, 0.0000000000000000, 0.0008829600000000 ] - [ 0.0000002700000000, 0.0000000000000000, 0.0008855300000000 ] - [ 0.0000022400000000, 0.0000008400000000, 0.0008847300000000 ] - [ -0.0000017000000000, 0.0000002900000000, 0.0008842100000000 ] - [ 0.0000022400000000, -0.0000008400000000, 0.0008847300000000 ] - [ -0.0000017000000000, -0.0000002900000000, 0.0008842100000000 ] - [ 0.0000128300000000, 0.0000015900000000, -0.0008972500000000 ] - [ -0.0000139200000000, 0.0000014700000000, -0.0008970400000000 ] - [ 0.0000128300000000, -0.0000015900000000, -0.0008972500000000 ] - [ -0.0000139200000000, -0.0000014700000000, -0.0008970400000000 ] - [ 0.0000088500000000, 0.0000000000000000, -0.0009149000000000 ] - [ 0.0000070900000000, 0.0000000000000000, -0.0008799600000000 ] - [ 0.0000009100000000, 0.0000000000000000, -0.0008894500000000 ] - [ -0.0000007300000000, 0.0000000000000000, -0.0009037100000000 ] - [ -0.0000001700000000, -0.0000001400000000, -0.0002756000000000 ] - [ 0.0000001400000000, 0.0000001700000000, -0.0002724100000000 ] - [ -0.0000001700000000, 0.0000001400000000, -0.0002756000000000 ] - [ 0.0000001400000000, -0.0000001700000000, -0.0002724100000000 ] - [ 0.0000020800000000, 0.0000000000000000, 0.0002420700000000 ] - [ 0.0000000300000000, 0.0000000000000000, 0.0002425700000000 ] - [ 0.0000028900000000, 0.0000000000000000, 0.0002439000000000 ] - [ -0.0000023800000000, 0.0000000000000000, 0.0002423400000000 ] - [ -0.0000001100000000, 0.0000000000000000, -0.0000111900000000 ] - [ 0.0000001600000000, 0.0000000000000000, -0.0000011000000000 ] - [ -0.0000000300000000, 0.0000000000000000, -0.0000113400000000 ] - [ 0.0000002900000000, 0.0000000000000000, -0.0000010900000000 ] - [ 0.0004234200000000, 0.0000000000000000, -0.0018916700000000 ] - [ -0.0003110200000000, 0.0000000000000000, -0.0018763300000000 ] - [ 0.0002534500000000, 0.0000000000000000, -0.0018681500000000 ] - [ -0.0002402400000000, 0.0000000000000000, -0.0018699000000000 ] - [ 0.0000001600000000, -0.0000003600000000, 0.0018380500000000 ] - [ 0.0000000200000000, 0.0000005300000000, 0.0018599100000000 ] - [ 0.0000001600000000, 0.0000003600000000, 0.0018380500000000 ] - [ 0.0000000200000000, -0.0000005300000000, 0.0018599100000000 ] - [ 0.0000142600000000, -0.0000003200000000, -0.0000064500000000 ] - [ -0.0000140900000000, -0.0000003500000000, -0.0000060700000000 ] - [ 0.0000142600000000, 0.0000003200000000, -0.0000064500000000 ] - [ -0.0000140900000000, 0.0000003500000000, -0.0000060700000000 ] - [ -0.0004567600000000, 0.0000000000000000, 0.0002203700000000 ] - [ 0.0002786400000000, 0.0000000000000000, 0.0001684000000000 ] - [ -0.0001753000000000, 0.0000000000000000, 0.0001733900000000 ] - [ 0.0001727600000000, 0.0000000000000000, 0.0001645600000000 ] - [ 0.0022846100000000, 0.0050527000000000, 0.0051666100000000 ] - [ 0.0022241400000000, -0.0050653600000000, -0.0056061900000000 ] - [ 0.0022846100000000, -0.0050527000000000, 0.0051666100000000 ] - [ 0.0022241400000000, 0.0050653600000000, -0.0056061900000000 ] - [ -0.0000000300000000, -0.0000004300000000, 0.0001793500000000 ] - [ 0.0000003300000000, 0.0000002300000000, 0.0001808700000000 ] - [ -0.0000000300000000, 0.0000004300000000, 0.0001793500000000 ] - [ 0.0000003300000000, -0.0000002300000000, 0.0001808700000000 ] - [ -0.0000003200000000, 0.0000000000000000, -0.0001650600000000 ] - [ 0.0000000800000000, 0.0000000000000000, -0.0001651100000000 ] - [ 0.0000000600000000, 0.0000000000000000, -0.0001651500000000 ] - [ 0.0000003200000000, 0.0000000000000000, -0.0001650200000000 ] - [ -0.1949402500000000, 0.0000000000000000, -0.0027745100000000 ] - [ 0.1035227500000000, 0.0000000000000000, -0.0014932700000000 ] - [ -0.0028830600000000, 0.0000000000000000, -0.0015332200000000 ] - [ 0.0025501300000000, 0.0000000000000000, -0.0014970100000000 ] - [ 0.0000025600000000, 0.0000016400000000, 0.0019114100000000 ] - [ -0.0000011200000000, 0.0000011400000000, 0.0010388200000000 ] - [ 0.0000025600000000, -0.0000016400000000, 0.0019114100000000 ] - [ -0.0000011200000000, -0.0000011400000000, 0.0010388200000000 ] - [ 0.0000007000000000, 0.0000013600000000, 0.0000504700000000 ] - [ -0.0000004400000000, 0.0000001900000000, -0.0000140200000000 ] - [ 0.0000007000000000, -0.0000013600000000, 0.0000504700000000 ] - [ -0.0000004400000000, -0.0000001900000000, -0.0000140200000000 ] - [ 0.0000004700000000, 0.0000003800000000, -0.0014343900000000 ] - [ 0.0000000000000000, -0.0000011500000000, -0.0014422900000000 ] - [ 0.0000004700000000, -0.0000003800000000, -0.0014343900000000 ] - [ 0.0000000000000000, 0.0000011500000000, -0.0014422900000000 ] - [ 0.0000276500000000, 0.0000000000000000, 0.0014792300000000 ] - [ -0.0000234800000000, 0.0000000000000000, 0.0014756500000000 ] - [ -0.0000113200000000, 0.0000000000000000, 0.0014725700000000 ] - [ 0.0000127500000000, 0.0000000000000000, 0.0014744900000000 ] - [ -0.0015112100000000, 0.0000000000000000, 0.0000544000000000 ] - [ 0.0012437900000000, 0.0000000000000000, 0.0000362600000000 ] - [ -0.0018695800000000, 0.0000000000000000, -0.0000062500000000 ] - [ 0.0019185200000000, 0.0000000000000000, 0.0000005200000000 ] - [ -0.0000775700000000, 0.0000000000000000, 0.0007143400000000 ] - [ 0.0000780700000000, 0.0000000000000000, 0.0007126800000000 ] - [ -0.0000779600000000, 0.0000000000000000, 0.0007121200000000 ] - [ 0.0000768900000000, 0.0000000000000000, 0.0007129000000000 ] - [ 0.0032254400000000, 0.0183818500000000, -0.0170178100000000 ] - [ 0.0031845200000000, -0.0186582700000000, 0.0157476700000000 ] - [ 0.0032254400000000, -0.0183818500000000, -0.0170178100000000 ] - [ 0.0031845200000000, 0.0186582700000000, 0.0157476700000000 ] - [ -0.0000028700000000, -0.0001140700000000, 0.0005172600000000 ] - [ -0.0000011500000000, 0.0001077500000000, 0.0009052400000000 ] - [ -0.0000028700000000, 0.0001140700000000, 0.0005172600000000 ] - [ -0.0000011500000000, -0.0001077500000000, 0.0009052400000000 ] - [ -0.0000097500000000, 0.0000000000000000, -0.0006868000000000 ] - [ 0.0000104900000000, 0.0000000000000000, -0.0006845800000000 ] - [ -0.0000077300000000, 0.0000000000000000, -0.0006870500000000 ] - [ 0.0000083800000000, 0.0000000000000000, -0.0006863700000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0186431900000000, 0.0296178800000000 ] - [ 0.0000000000000000, 0.0009528200000000, 0.0052128000000000 ] - [ 0.0000000000000000, 0.0186431900000000, 0.0296178800000000 ] - [ 0.0000000000000000, -0.0009528200000000, 0.0052128000000000 ] - [ -0.0186431900000000, 0.0000000000000000, 0.0296178800000000 ] - [ 0.0186431900000000, 0.0000000000000000, 0.0296178800000000 ] - [ 0.0009528200000000, 0.0000000000000000, 0.0052128000000000 ] - [ -0.0009528200000000, 0.0000000000000000, 0.0052128000000000 ] - [ -0.0002720300000000, 0.0000000000000000, -0.0025776000000000 ] - [ 0.0002720300000000, 0.0000000000000000, -0.0025776000000000 ] - [ -0.0000305400000000, 0.0000000000000000, -0.0023742300000000 ] - [ 0.0000305400000000, 0.0000000000000000, -0.0023742300000000 ] - [ 0.0000000000000000, -0.0002720300000000, -0.0025776000000000 ] - [ 0.0000000000000000, -0.0000305400000000, -0.0023742300000000 ] - [ 0.0000000000000000, 0.0002720300000000, -0.0025776000000000 ] - [ 0.0000000000000000, 0.0000305400000000, -0.0023742300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.2479017000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0138507300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0138507300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0090591700000000 ] - [ -0.0025374700000000, -0.0025374700000000, -0.0037462100000000 ] - [ 0.0025374700000000, -0.0025374700000000, -0.0037462100000000 ] - [ -0.0025374700000000, 0.0025374700000000, -0.0037462100000000 ] - [ 0.0025374700000000, 0.0025374700000000, -0.0037462100000000 ] - [ 0.0000000000000000, 0.0063860600000000, -0.0028796500000000 ] - [ 0.0000000000000000, 0.0009467900000000, 0.0002476900000000 ] - [ 0.0000000000000000, -0.0063860600000000, -0.0028796500000000 ] - [ 0.0000000000000000, -0.0009467900000000, 0.0002476900000000 ] - [ -0.0000513800000000, -0.0000513800000000, -0.0050599400000000 ] - [ 0.0000513800000000, -0.0000513800000000, -0.0050599400000000 ] - [ -0.0000513800000000, 0.0000513800000000, -0.0050599400000000 ] - [ 0.0000513800000000, 0.0000513800000000, -0.0050599400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0176566000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0084342900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0084342900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0051293800000000 ] - [ 0.0063860600000000, 0.0000000000000000, -0.0028796500000000 ] - [ -0.0063860600000000, 0.0000000000000000, -0.0028796500000000 ] - [ 0.0009467900000000, 0.0000000000000000, 0.0002476900000000 ] - [ -0.0009467900000000, 0.0000000000000000, 0.0002476900000000 ] - [ 0.0000024000000000, 0.0000000000000000, -0.0006944900000000 ] - [ -0.0000024000000000, 0.0000000000000000, -0.0006944900000000 ] - [ 0.0000006300000000, 0.0000000000000000, -0.0006932800000000 ] - [ -0.0000006300000000, 0.0000000000000000, -0.0006932800000000 ] - [ 0.0000000000000000, 0.0000024000000000, -0.0006944900000000 ] - [ 0.0000000000000000, 0.0000006300000000, -0.0006932800000000 ] - [ 0.0000000000000000, -0.0000024000000000, -0.0006944900000000 ] - [ 0.0000000000000000, -0.0000006300000000, -0.0006932800000000 ] - [ 0.0000000000000000, 0.0004233100000000, -0.0025865300000000 ] - [ 0.0000000000000000, 0.0001762900000000, -0.0023198400000000 ] - [ 0.0000000000000000, -0.0004233100000000, -0.0025865300000000 ] - [ 0.0000000000000000, -0.0001762900000000, -0.0023198400000000 ] - [ 0.0004233100000000, 0.0000000000000000, -0.0025865300000000 ] - [ -0.0004233100000000, 0.0000000000000000, -0.0025865300000000 ] - [ 0.0001762900000000, 0.0000000000000000, -0.0023198400000000 ] - [ -0.0001762900000000, 0.0000000000000000, -0.0023198400000000 ] - [ 0.0000173100000000, 0.0000173100000000, -0.0043619000000000 ] - [ -0.0000173100000000, 0.0000173100000000, -0.0043619000000000 ] - [ 0.0000173100000000, -0.0000173100000000, -0.0043619000000000 ] - [ -0.0000173100000000, -0.0000173100000000, -0.0043619000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0043413000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0037214700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0037214700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035811900000000 ] - [ -0.0000010000000000, 0.0000000000000000, -0.0015572600000000 ] - [ 0.0000010000000000, 0.0000000000000000, -0.0015572600000000 ] - [ -0.0000055200000000, 0.0000000000000000, -0.0015517800000000 ] - [ 0.0000055200000000, 0.0000000000000000, -0.0015517800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0112022900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040297700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040297700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029098600000000 ] - [ -0.0000008200000000, -0.0000008200000000, -0.0013345600000000 ] - [ 0.0000008200000000, -0.0000008200000000, -0.0013345600000000 ] - [ -0.0000008200000000, 0.0000008200000000, -0.0013345600000000 ] - [ 0.0000008200000000, 0.0000008200000000, -0.0013345600000000 ] - [ 0.0000000000000000, -0.0000010000000000, -0.0015572600000000 ] - [ 0.0000000000000000, -0.0000055200000000, -0.0015517800000000 ] - [ 0.0000000000000000, 0.0000010000000000, -0.0015572600000000 ] - [ 0.0000000000000000, 0.0000055200000000, -0.0015517800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0109005200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001959000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001959000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014402800000000 ] - [ 0.0092179500000000, 0.0092179500000000, -0.0021157400000000 ] - [ -0.0092179500000000, 0.0092179500000000, -0.0021157400000000 ] - [ 0.0092179500000000, -0.0092179500000000, -0.0021157400000000 ] - [ -0.0092179500000000, -0.0092179500000000, -0.0021157400000000 ] - [ -0.0000495600000000, -0.0000495600000000, 0.0019466100000000 ] - [ 0.0000495600000000, -0.0000495600000000, 0.0019466100000000 ] - [ -0.0000495600000000, 0.0000495600000000, 0.0019466100000000 ] - [ 0.0000495600000000, 0.0000495600000000, 0.0019466100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016292400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015870000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015870000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015637800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3801673500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0147403300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0147403300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0133377000000000 ] - [ 0.0004323800000000, 0.0004323800000000, 0.0061048300000000 ] - [ -0.0004323800000000, 0.0004323800000000, 0.0061048300000000 ] - [ 0.0004323800000000, -0.0004323800000000, 0.0061048300000000 ] - [ -0.0004323800000000, -0.0004323800000000, 0.0061048300000000 ] - [ 0.0000081700000000, 0.0000081700000000, 0.0046199200000000 ] - [ -0.0000081700000000, 0.0000081700000000, 0.0046199200000000 ] - [ 0.0000081700000000, -0.0000081700000000, 0.0046199200000000 ] - [ -0.0000081700000000, -0.0000081700000000, 0.0046199200000000 ] - [ -0.0000025700000000, -0.0000025700000000, 0.0032183300000000 ] - [ 0.0000025700000000, -0.0000025700000000, 0.0032183300000000 ] - [ -0.0000025700000000, 0.0000025700000000, 0.0032183300000000 ] - [ 0.0000025700000000, 0.0000025700000000, 0.0032183300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0075755900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0058329200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0058329200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0054195900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0315825600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019817400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019817400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008023500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041784400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0039170500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0039170500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0038121000000000 ] - [ -0.0130119600000000, -0.0130119600000000, -0.0011742800000000 ] - [ 0.0130119600000000, -0.0130119600000000, -0.0011742800000000 ] - [ -0.0130119600000000, 0.0130119600000000, -0.0011742800000000 ] - [ 0.0130119600000000, 0.0130119600000000, -0.0011742800000000 ] - [ -0.0012134300000000, -0.0012134300000000, 0.0036799900000000 ] - [ 0.0012134300000000, -0.0012134300000000, 0.0036799900000000 ] - [ -0.0012134300000000, 0.0012134300000000, 0.0036799900000000 ] - [ 0.0012134300000000, 0.0012134300000000, 0.0036799900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025765900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025741700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025741700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025733000000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0184931600000000, -0.0281744900000000 ] - [ 0.0000000000000000, -0.0010182500000000, -0.0034010300000000 ] - [ 0.0000000000000000, -0.0184931600000000, -0.0281744900000000 ] - [ 0.0000000000000000, 0.0010182500000000, -0.0034010300000000 ] - [ 0.0184931600000000, 0.0000000000000000, -0.0281744900000000 ] - [ -0.0184931600000000, 0.0000000000000000, -0.0281744900000000 ] - [ -0.0010182500000000, 0.0000000000000000, -0.0034010300000000 ] - [ 0.0010182500000000, 0.0000000000000000, -0.0034010300000000 ] - [ 0.0002742800000000, 0.0000000000000000, 0.0008037500000000 ] - [ -0.0002742800000000, 0.0000000000000000, 0.0008037500000000 ] - [ 0.0000309500000000, 0.0000000000000000, 0.0005992700000000 ] - [ -0.0000309500000000, 0.0000000000000000, 0.0005992700000000 ] - [ 0.0000000000000000, 0.0002742800000000, 0.0008037500000000 ] - [ 0.0000000000000000, 0.0000309500000000, 0.0005992700000000 ] - [ 0.0000000000000000, -0.0002742800000000, 0.0008037500000000 ] - [ 0.0000000000000000, -0.0000309500000000, 0.0005992700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2644303700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0145217000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0145217000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0096455300000000 ] - [ 0.0025513400000000, 0.0025513400000000, 0.0042804900000000 ] - [ -0.0025513400000000, 0.0025513400000000, 0.0042804900000000 ] - [ 0.0025513400000000, -0.0025513400000000, 0.0042804900000000 ] - [ -0.0025513400000000, -0.0025513400000000, 0.0042804900000000 ] - [ 0.0000000000000000, -0.0063183400000000, 0.0028391100000000 ] - [ 0.0000000000000000, -0.0009313200000000, -0.0002249200000000 ] - [ 0.0000000000000000, 0.0063183400000000, 0.0028391100000000 ] - [ 0.0000000000000000, 0.0009313200000000, -0.0002249200000000 ] - [ 0.0000517100000000, 0.0000517100000000, 0.0013414900000000 ] - [ -0.0000517100000000, 0.0000517100000000, 0.0013414900000000 ] - [ 0.0000517100000000, -0.0000517100000000, 0.0013414900000000 ] - [ -0.0000517100000000, -0.0000517100000000, 0.0013414900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0222679200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0046623400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0046623400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013554400000000 ] - [ -0.0063183400000000, 0.0000000000000000, 0.0028391100000000 ] - [ 0.0063183400000000, 0.0000000000000000, 0.0028391100000000 ] - [ -0.0009313200000000, 0.0000000000000000, -0.0002249200000000 ] - [ 0.0009313200000000, 0.0000000000000000, -0.0002249200000000 ] - [ -0.0000017300000000, 0.0000000000000000, 0.0024680100000000 ] - [ 0.0000017300000000, 0.0000000000000000, 0.0024680100000000 ] - [ -0.0000008700000000, 0.0000000000000000, 0.0024671700000000 ] - [ 0.0000008700000000, 0.0000000000000000, 0.0024671700000000 ] - [ 0.0000000000000000, -0.0000017300000000, 0.0024680100000000 ] - [ 0.0000000000000000, -0.0000008700000000, 0.0024671700000000 ] - [ 0.0000000000000000, 0.0000017300000000, 0.0024680100000000 ] - [ 0.0000000000000000, 0.0000008700000000, 0.0024671700000000 ] - [ 0.0000000000000000, -0.0004267600000000, 0.0008104800000000 ] - [ 0.0000000000000000, -0.0001751900000000, 0.0005438200000000 ] - [ 0.0000000000000000, 0.0004267600000000, 0.0008104800000000 ] - [ 0.0000000000000000, 0.0001751900000000, 0.0005438200000000 ] - [ -0.0004267600000000, 0.0000000000000000, 0.0008104800000000 ] - [ 0.0004267600000000, 0.0000000000000000, 0.0008104800000000 ] - [ -0.0001751900000000, 0.0000000000000000, 0.0005438200000000 ] - [ 0.0001751900000000, 0.0000000000000000, 0.0005438200000000 ] - [ -0.0000172500000000, -0.0000172500000000, 0.0038282400000000 ] - [ 0.0000172500000000, -0.0000172500000000, 0.0038282400000000 ] - [ -0.0000172500000000, 0.0000172500000000, 0.0038282400000000 ] - [ 0.0000172500000000, 0.0000172500000000, 0.0038282400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0048746400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0042622900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0042622900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041001100000000 ] - [ -0.0000000200000000, 0.0000000000000000, 0.0015581100000000 ] - [ 0.0000000200000000, 0.0000000000000000, 0.0015581100000000 ] - [ 0.0000046900000000, 0.0000000000000000, 0.0015531300000000 ] - [ -0.0000046900000000, 0.0000000000000000, 0.0015531300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0074814300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003052900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003052900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007865300000000 ] - [ 0.0000002800000000, 0.0000002800000000, 0.0050615800000000 ] - [ -0.0000002800000000, 0.0000002800000000, 0.0050615800000000 ] - [ 0.0000002800000000, -0.0000002800000000, 0.0050615800000000 ] - [ -0.0000002800000000, -0.0000002800000000, 0.0050615800000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0015581100000000 ] - [ 0.0000000000000000, 0.0000046900000000, 0.0015531300000000 ] - [ 0.0000000000000000, 0.0000000200000000, 0.0015581100000000 ] - [ 0.0000000000000000, -0.0000046900000000, 0.0015531300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0106488200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005686100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005686100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018137700000000 ] - [ -0.0092981800000000, -0.0092981800000000, 0.0017769600000000 ] - [ 0.0092981800000000, -0.0092981800000000, 0.0017769600000000 ] - [ -0.0092981800000000, 0.0092981800000000, 0.0017769600000000 ] - [ 0.0092981800000000, 0.0092981800000000, 0.0017769600000000 ] - [ 0.0000492600000000, 0.0000492600000000, -0.0015846400000000 ] - [ -0.0000492600000000, 0.0000492600000000, -0.0015846400000000 ] - [ 0.0000492600000000, -0.0000492600000000, -0.0015846400000000 ] - [ -0.0000492600000000, -0.0000492600000000, -0.0015846400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019916300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019501400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019501400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019256900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.3938295700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0118830000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0118830000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0104677200000000 ] - [ -0.0004351300000000, -0.0004351300000000, -0.0032072100000000 ] - [ 0.0004351300000000, -0.0004351300000000, -0.0032072100000000 ] - [ -0.0004351300000000, 0.0004351300000000, -0.0032072100000000 ] - [ 0.0004351300000000, 0.0004351300000000, -0.0032072100000000 ] - [ -0.0000056500000000, -0.0000056500000000, -0.0046245200000000 ] - [ 0.0000056500000000, -0.0000056500000000, -0.0046245200000000 ] - [ -0.0000056500000000, 0.0000056500000000, -0.0046245200000000 ] - [ 0.0000056500000000, 0.0000056500000000, -0.0046245200000000 ] - [ 0.0000034500000000, 0.0000034500000000, -0.0061194500000000 ] - [ -0.0000034500000000, 0.0000034500000000, -0.0061194500000000 ] - [ 0.0000034500000000, -0.0000034500000000, -0.0061194500000000 ] - [ -0.0000034500000000, -0.0000034500000000, -0.0061194500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0046748800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029320900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029320900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025177800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0311736500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019434000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019434000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007431800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028004300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025390500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025390500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024293500000000 ] - [ 0.0128730400000000, 0.0128730400000000, -0.0003242300000000 ] - [ -0.0128730400000000, 0.0128730400000000, -0.0003242300000000 ] - [ 0.0128730400000000, -0.0128730400000000, -0.0003242300000000 ] - [ -0.0128730400000000, -0.0128730400000000, -0.0003242300000000 ] - [ 0.0012010300000000, 0.0012010300000000, -0.0022988800000000 ] - [ -0.0012010300000000, 0.0012010300000000, -0.0022988800000000 ] - [ 0.0012010300000000, -0.0012010300000000, -0.0022988800000000 ] - [ -0.0012010300000000, -0.0012010300000000, -0.0022988800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039545700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039504000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039504000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039463000000000 ]- atom: 105 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000005500000000, 0.0000000000000000, 0.0008873400000000 ] - [ -0.0000003400000000, 0.0000000000000000, 0.0008890300000000 ] - [ -0.0000006900000000, 0.0000000000000000, 0.0008866300000000 ] - [ -0.0000002400000000, 0.0000000000000000, 0.0008887800000000 ] - [ 0.0000035300000000, 0.0000001300000000, 0.0008877900000000 ] - [ -0.0000042600000000, -0.0000000200000000, 0.0008881200000000 ] - [ 0.0000035300000000, -0.0000001300000000, 0.0008877900000000 ] - [ -0.0000042600000000, 0.0000000200000000, 0.0008881200000000 ] - [ 0.0015077000000000, -0.0000010100000000, -0.0008783900000000 ] - [ -0.0013922300000000, 0.0000013700000000, -0.0008901600000000 ] - [ 0.0015077000000000, 0.0000010100000000, -0.0008783900000000 ] - [ -0.0013922300000000, -0.0000013700000000, -0.0008901600000000 ] - [ -0.0005279000000000, 0.0000000000000000, -0.0016926100000000 ] - [ -0.0005552100000000, 0.0000000000000000, -0.0000655600000000 ] - [ -0.0000082200000000, 0.0000000000000000, -0.0027502800000000 ] - [ -0.0000137300000000, 0.0000000000000000, 0.0009640200000000 ] - [ -0.0000007900000000, 0.0000012000000000, -0.0002632400000000 ] - [ -0.0000004500000000, -0.0000015800000000, -0.0002476800000000 ] - [ -0.0000007900000000, -0.0000012000000000, -0.0002632400000000 ] - [ -0.0000004500000000, 0.0000015800000000, -0.0002476800000000 ] - [ 0.0001682300000000, 0.0000000000000000, 0.0002467400000000 ] - [ -0.0002299700000000, 0.0000000000000000, 0.0002526100000000 ] - [ 0.0001753800000000, 0.0000000000000000, 0.0002569800000000 ] - [ -0.0001894000000000, 0.0000000000000000, 0.0002578900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000006600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000001700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000005400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0132683600000000, 0.0000000000000000, -0.0023070400000000 ] - [ -0.0187146000000000, 0.0000000000000000, -0.0018885900000000 ] - [ 0.0017022900000000, 0.0000000000000000, -0.0018236500000000 ] - [ -0.0015356300000000, 0.0000000000000000, -0.0018623700000000 ] - [ -0.0000003400000000, 0.0000000400000000, 0.0018599700000000 ] - [ -0.0000003800000000, 0.0000000500000000, 0.0018609900000000 ] - [ -0.0000003400000000, -0.0000000400000000, 0.0018599700000000 ] - [ -0.0000003800000000, -0.0000000500000000, 0.0018609900000000 ] - [ -0.0000007900000000, -0.0000000600000000, 0.0000000000000000 ] - [ -0.0000000100000000, -0.0000000500000000, 0.0000000000000000 ] - [ -0.0000007900000000, 0.0000000600000000, 0.0000000000000000 ] - [ -0.0000000100000000, 0.0000000500000000, 0.0000000000000000 ] - [ 0.0015077000000000, -0.0000010100000000, 0.0008783900000000 ] - [ -0.0013922300000000, 0.0000013700000000, 0.0008901600000000 ] - [ 0.0015077000000000, 0.0000010100000000, 0.0008783900000000 ] - [ -0.0013922300000000, -0.0000013700000000, 0.0008901600000000 ] - [ -0.0005279000000000, 0.0000000000000000, 0.0016926100000000 ] - [ -0.0005552100000000, 0.0000000000000000, 0.0000655600000000 ] - [ -0.0000082200000000, 0.0000000000000000, 0.0027502800000000 ] - [ -0.0000137300000000, 0.0000000000000000, -0.0009640200000000 ] - [ -0.0000005500000000, 0.0000000000000000, -0.0008873400000000 ] - [ -0.0000003400000000, 0.0000000000000000, -0.0008890300000000 ] - [ -0.0000006900000000, 0.0000000000000000, -0.0008866300000000 ] - [ -0.0000002400000000, 0.0000000000000000, -0.0008887800000000 ] - [ 0.0000035300000000, 0.0000001300000000, -0.0008877900000000 ] - [ -0.0000042600000000, -0.0000000200000000, -0.0008881200000000 ] - [ 0.0000035300000000, -0.0000001300000000, -0.0008877900000000 ] - [ -0.0000042600000000, 0.0000000200000000, -0.0008881200000000 ] - [ 0.0001682300000000, 0.0000000000000000, -0.0002467400000000 ] - [ -0.0002299700000000, 0.0000000000000000, -0.0002526100000000 ] - [ 0.0001753800000000, 0.0000000000000000, -0.0002569800000000 ] - [ -0.0001894000000000, 0.0000000000000000, -0.0002578900000000 ] - [ -0.0000007900000000, 0.0000012000000000, 0.0002632400000000 ] - [ -0.0000004500000000, -0.0000015800000000, 0.0002476800000000 ] - [ -0.0000007900000000, -0.0000012000000000, 0.0002632400000000 ] - [ -0.0000004500000000, 0.0000015800000000, 0.0002476800000000 ] - [ 0.0110421700000000, -0.0003837700000000, 0.0000000000000000 ] - [ -0.0172143000000000, -0.0000533600000000, 0.0000000000000000 ] - [ 0.0110421700000000, 0.0003837700000000, 0.0000000000000000 ] - [ -0.0172143000000000, 0.0000533600000000, 0.0000000000000000 ] - [ -0.0000003400000000, 0.0000000400000000, -0.0018599700000000 ] - [ -0.0000003800000000, 0.0000000500000000, -0.0018609900000000 ] - [ -0.0000003400000000, -0.0000000400000000, -0.0018599700000000 ] - [ -0.0000003800000000, -0.0000000500000000, -0.0018609900000000 ] - [ 0.0132683600000000, 0.0000000000000000, 0.0023070400000000 ] - [ -0.0187146000000000, 0.0000000000000000, 0.0018885900000000 ] - [ 0.0017022900000000, 0.0000000000000000, 0.0018236500000000 ] - [ -0.0015356300000000, 0.0000000000000000, 0.0018623700000000 ] - [ 0.0326487700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0264605500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007621800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0008958100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000013000000000, -0.0000182900000000, 0.0002570600000000 ] - [ -0.0000018700000000, 0.0000189300000000, 0.0000899700000000 ] - [ -0.0000013000000000, 0.0000182900000000, 0.0002570600000000 ] - [ -0.0000018700000000, -0.0000189300000000, 0.0000899700000000 ] - [ -0.0000012000000000, 0.0000000000000000, -0.0001723100000000 ] - [ -0.0000002200000000, 0.0000000000000000, -0.0001732800000000 ] - [ -0.0000037000000000, 0.0000000000000000, -0.0001732400000000 ] - [ 0.0000027300000000, 0.0000000000000000, -0.0001727200000000 ] - [ -0.0000012000000000, 0.0000000000000000, 0.0001723100000000 ] - [ -0.0000002200000000, 0.0000000000000000, 0.0001732800000000 ] - [ -0.0000037000000000, 0.0000000000000000, 0.0001732400000000 ] - [ 0.0000027300000000, 0.0000000000000000, 0.0001727200000000 ] - [ -0.0000013000000000, -0.0000182900000000, -0.0002570600000000 ] - [ -0.0000018700000000, 0.0000189300000000, -0.0000899700000000 ] - [ -0.0000013000000000, 0.0000182900000000, -0.0002570600000000 ] - [ -0.0000018700000000, -0.0000189300000000, -0.0000899700000000 ] - [ -0.0000004900000000, 0.0000005900000000, -0.0014520400000000 ] - [ -0.0000002800000000, 0.0000003800000000, -0.0014615000000000 ] - [ -0.0000004900000000, -0.0000005900000000, -0.0014520400000000 ] - [ -0.0000002800000000, -0.0000003800000000, -0.0014615000000000 ] - [ -0.0015116300000000, 0.0000000000000000, 0.0014458800000000 ] - [ 0.0012434200000000, 0.0000000000000000, 0.0014822500000000 ] - [ -0.0018699800000000, 0.0000000000000000, 0.0014483600000000 ] - [ 0.0019177200000000, 0.0000000000000000, 0.0014545100000000 ] - [ -0.2120592200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.1486170200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0018870500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0028683600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0015116300000000, 0.0000000000000000, -0.0014458800000000 ] - [ 0.0012434200000000, 0.0000000000000000, -0.0014822500000000 ] - [ -0.0018699800000000, 0.0000000000000000, -0.0014483600000000 ] - [ 0.0019177200000000, 0.0000000000000000, -0.0014545100000000 ] - [ -0.0000004900000000, 0.0000005900000000, 0.0014520400000000 ] - [ -0.0000002800000000, 0.0000003800000000, 0.0014615000000000 ] - [ -0.0000004900000000, -0.0000005900000000, 0.0014520400000000 ] - [ -0.0000002800000000, -0.0000003800000000, 0.0014615000000000 ] - [ -0.0000010800000000, 0.0000001500000000, 0.0000000000000000 ] - [ -0.0000002500000000, 0.0000000800000000, 0.0000000000000000 ] - [ -0.0000010800000000, -0.0000001500000000, 0.0000000000000000 ] - [ -0.0000002500000000, -0.0000000800000000, 0.0000000000000000 ] - [ 0.0037412500000000, 0.0135066000000000, 0.0161595800000000 ] - [ 0.0038337500000000, -0.0133413500000000, -0.0146192100000000 ] - [ 0.0037412500000000, -0.0135066000000000, 0.0161595800000000 ] - [ 0.0038337500000000, 0.0133413500000000, -0.0146192100000000 ] - [ -0.0000017500000000, 0.0000000000000000, -0.0006964200000000 ] - [ 0.0000003900000000, 0.0000000000000000, -0.0006960900000000 ] - [ -0.0000018000000000, 0.0000000000000000, -0.0006954900000000 ] - [ 0.0000002500000000, 0.0000000000000000, -0.0006969100000000 ] - [ -0.0000017500000000, 0.0000000000000000, 0.0006964200000000 ] - [ 0.0000003900000000, 0.0000000000000000, 0.0006960900000000 ] - [ -0.0000018000000000, 0.0000000000000000, 0.0006954900000000 ] - [ 0.0000002500000000, 0.0000000000000000, 0.0006969100000000 ] - [ 0.0037412500000000, 0.0135066000000000, -0.0161595800000000 ] - [ 0.0038337500000000, -0.0133413500000000, 0.0146192100000000 ] - [ 0.0037412500000000, -0.0135066000000000, -0.0161595800000000 ] - [ 0.0038337500000000, 0.0133413500000000, 0.0146192100000000 ]- atom: 105 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000172700000000, 0.0000000000000000, -0.0006851200000000 ] - [ 0.0000172700000000, 0.0000000000000000, -0.0006851200000000 ] - [ -0.0000077900000000, 0.0000000000000000, -0.0006692700000000 ] - [ 0.0000077900000000, 0.0000000000000000, -0.0006692700000000 ] - [ 0.0000000000000000, -0.0000172700000000, -0.0006851200000000 ] - [ 0.0000000000000000, -0.0000077900000000, -0.0006692700000000 ] - [ 0.0000000000000000, 0.0000172700000000, -0.0006851200000000 ] - [ 0.0000000000000000, 0.0000077900000000, -0.0006692700000000 ] - [ 0.0000000000000000, -0.0087183100000000, -0.0052293300000000 ] - [ 0.0000000000000000, -0.0015739700000000, 0.0000223500000000 ] - [ 0.0000000000000000, 0.0087183100000000, -0.0052293300000000 ] - [ 0.0000000000000000, 0.0015739700000000, 0.0000223500000000 ] - [ -0.0087183100000000, 0.0000000000000000, -0.0052293300000000 ] - [ 0.0087183100000000, 0.0000000000000000, -0.0052293300000000 ] - [ -0.0015739700000000, 0.0000000000000000, 0.0000223500000000 ] - [ 0.0015739700000000, 0.0000000000000000, 0.0000223500000000 ] - [ -0.0001880200000000, -0.0001880200000000, -0.0043099800000000 ] - [ 0.0001880200000000, -0.0001880200000000, -0.0043099800000000 ] - [ -0.0001880200000000, 0.0001880200000000, -0.0043099800000000 ] - [ 0.0001880200000000, 0.0001880200000000, -0.0043099800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0093997100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026070500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026070500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014842600000000 ] - [ -0.0000001300000000, 0.0000000000000000, -0.0015416800000000 ] - [ 0.0000001300000000, 0.0000000000000000, -0.0015416800000000 ] - [ -0.0000003300000000, 0.0000000000000000, -0.0015408600000000 ] - [ 0.0000003300000000, 0.0000000000000000, -0.0015408600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0676609400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0115443800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0115443800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100329900000000 ] - [ -0.0000044000000000, -0.0000044000000000, -0.0013103400000000 ] - [ 0.0000044000000000, -0.0000044000000000, -0.0013103400000000 ] - [ -0.0000044000000000, 0.0000044000000000, -0.0013103400000000 ] - [ 0.0000044000000000, 0.0000044000000000, -0.0013103400000000 ] - [ 0.0000000000000000, -0.0000001300000000, -0.0015416800000000 ] - [ 0.0000000000000000, -0.0000003300000000, -0.0015408600000000 ] - [ 0.0000000000000000, 0.0000001300000000, -0.0015416800000000 ] - [ 0.0000000000000000, 0.0000003300000000, -0.0015408600000000 ] - [ 0.0000000000000000, 0.0086799300000000, -0.0034164700000000 ] - [ 0.0000000000000000, 0.0015728100000000, 0.0017909100000000 ] - [ 0.0000000000000000, -0.0086799300000000, -0.0034164700000000 ] - [ 0.0000000000000000, -0.0015728100000000, 0.0017909100000000 ] - [ 0.0086799300000000, 0.0000000000000000, -0.0034164700000000 ] - [ -0.0086799300000000, 0.0000000000000000, -0.0034164700000000 ] - [ 0.0015728100000000, 0.0000000000000000, 0.0017909100000000 ] - [ -0.0015728100000000, 0.0000000000000000, 0.0017909100000000 ] - [ 0.0000160900000000, 0.0000000000000000, -0.0024664700000000 ] - [ -0.0000160900000000, 0.0000000000000000, -0.0024664700000000 ] - [ 0.0000069000000000, 0.0000000000000000, -0.0024515400000000 ] - [ -0.0000069000000000, 0.0000000000000000, -0.0024515400000000 ] - [ 0.0000000000000000, 0.0000160900000000, -0.0024664700000000 ] - [ 0.0000000000000000, 0.0000069000000000, -0.0024515400000000 ] - [ 0.0000000000000000, -0.0000160900000000, -0.0024664700000000 ] - [ 0.0000000000000000, -0.0000069000000000, -0.0024515400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0099582900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0031138500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0031138500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020037800000000 ] - [ 0.0001871300000000, 0.0001871300000000, -0.0037940100000000 ] - [ -0.0001871300000000, 0.0001871300000000, -0.0037940100000000 ] - [ 0.0001871300000000, -0.0001871300000000, -0.0037940100000000 ] - [ -0.0001871300000000, -0.0001871300000000, -0.0037940100000000 ] - [ 0.0000000000000000, -0.0004949500000000, 0.0235491100000000 ] - [ 0.0000000000000000, 0.0000213400000000, 0.0084414600000000 ] - [ 0.0000000000000000, 0.0004949500000000, 0.0235491100000000 ] - [ 0.0000000000000000, -0.0000213400000000, 0.0084414600000000 ] - [ 0.0000033000000000, 0.0000033000000000, -0.0050372900000000 ] - [ -0.0000033000000000, 0.0000033000000000, -0.0050372900000000 ] - [ 0.0000033000000000, -0.0000033000000000, -0.0050372900000000 ] - [ -0.0000033000000000, -0.0000033000000000, -0.0050372900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0649565100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0152091400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0152091400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0137464300000000 ] - [ -0.0004949500000000, 0.0000000000000000, 0.0235491100000000 ] - [ 0.0004949500000000, 0.0000000000000000, 0.0235491100000000 ] - [ 0.0000213400000000, 0.0000000000000000, 0.0084414600000000 ] - [ -0.0000213400000000, 0.0000000000000000, 0.0084414600000000 ] - [ 0.0006007600000000, 0.0006007600000000, 0.0018764900000000 ] - [ -0.0006007600000000, 0.0006007600000000, 0.0018764900000000 ] - [ 0.0006007600000000, -0.0006007600000000, 0.0018764900000000 ] - [ -0.0006007600000000, -0.0006007600000000, 0.0018764900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019807100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015240300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015240300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012416300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023542700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018968200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018968200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016170200000000 ] - [ -0.0005986600000000, -0.0005986600000000, 0.0014997100000000 ] - [ 0.0005986600000000, -0.0005986600000000, 0.0014997100000000 ] - [ -0.0005986600000000, 0.0005986600000000, 0.0014997100000000 ] - [ 0.0005986600000000, 0.0005986600000000, 0.0014997100000000 ] - [ 0.0000323000000000, 0.0000323000000000, 0.0031771000000000 ] - [ -0.0000323000000000, 0.0000323000000000, 0.0031771000000000 ] - [ 0.0000323000000000, -0.0000323000000000, 0.0031771000000000 ] - [ -0.0000323000000000, -0.0000323000000000, 0.0031771000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0328891200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005318100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005318100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006707800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2325654600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0249539800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0249539800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0224802500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0298607500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0033976400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0033976400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022115600000000 ] - [ -0.0000327000000000, -0.0000327000000000, 0.0060741000000000 ] - [ 0.0000327000000000, -0.0000327000000000, 0.0060741000000000 ] - [ -0.0000327000000000, 0.0000327000000000, 0.0060741000000000 ] - [ 0.0000327000000000, 0.0000327000000000, 0.0060741000000000 ] - [ -0.0000003800000000, -0.0000003800000000, 0.0045822300000000 ] - [ 0.0000003800000000, -0.0000003800000000, 0.0045822300000000 ] - [ -0.0000003800000000, 0.0000003800000000, 0.0045822300000000 ] - [ 0.0000003800000000, 0.0000003800000000, 0.0045822300000000 ] - [ 0.0204883000000000, 0.0204883000000000, -0.0040794100000000 ] - [ -0.0204883000000000, 0.0204883000000000, -0.0040794100000000 ] - [ 0.0204883000000000, -0.0204883000000000, -0.0040794100000000 ] - [ -0.0204883000000000, -0.0204883000000000, -0.0040794100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025472700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025346600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025346600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025242800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0039493200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0039302300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0039302300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0039199000000000 ] - [ -0.0203079700000000, -0.0203079700000000, -0.0054613200000000 ] - [ 0.0203079700000000, -0.0203079700000000, -0.0054613200000000 ] - [ -0.0203079700000000, 0.0203079700000000, -0.0054613200000000 ] - [ 0.0203079700000000, 0.0203079700000000, -0.0054613200000000 ]- atom: 121 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000290900000000, 0.0000002900000000, 0.0008888500000000 ] - [ -0.0000245900000000, 0.0000006600000000, 0.0008884700000000 ] - [ 0.0000290900000000, -0.0000002900000000, 0.0008888500000000 ] - [ -0.0000245900000000, -0.0000006600000000, 0.0008884700000000 ] - [ 0.0000021300000000, 0.0000000000000000, 0.0009058500000000 ] - [ 0.0000026800000000, 0.0000000000000000, 0.0008707800000000 ] - [ 0.0000026100000000, 0.0000000000000000, 0.0009051700000000 ] - [ 0.0000022200000000, 0.0000000000000000, 0.0008714500000000 ] - [ 0.0034324100000000, 0.0000000000000000, -0.0011986000000000 ] - [ 0.0040248400000000, 0.0000000000000000, -0.0001449400000000 ] - [ 0.0003175700000000, 0.0000000000000000, -0.0003256200000000 ] - [ 0.0003554200000000, 0.0000000000000000, -0.0014670800000000 ] - [ 0.0155732500000000, -0.0000480700000000, -0.0008441800000000 ] - [ -0.0087840800000000, 0.0000188000000000, -0.0009101600000000 ] - [ 0.0155732500000000, 0.0000480700000000, -0.0008441800000000 ] - [ -0.0087840800000000, -0.0000188000000000, -0.0009101600000000 ] - [ 0.0004752000000000, 0.0000000000000000, -0.0002669500000000 ] - [ -0.0004703200000000, 0.0000000000000000, -0.0002619000000000 ] - [ 0.0004528600000000, 0.0000000000000000, -0.0002616400000000 ] - [ -0.0004476300000000, 0.0000000000000000, -0.0002673500000000 ] - [ 0.0000301400000000, -0.0012781600000000, 0.0036656800000000 ] - [ 0.0000406600000000, 0.0012856600000000, -0.0031514700000000 ] - [ 0.0000301400000000, 0.0012781600000000, 0.0036656800000000 ] - [ 0.0000406600000000, -0.0012856600000000, -0.0031514700000000 ] - [ 0.0000032100000000, 0.0000022300000000, -0.0000013700000000 ] - [ 0.0000016100000000, -0.0000021500000000, -0.0000015500000000 ] - [ 0.0000032100000000, -0.0000022300000000, -0.0000013700000000 ] - [ 0.0000016100000000, 0.0000021500000000, -0.0000015500000000 ] - [ -0.0030224300000000, -0.0088107200000000, -0.0075439200000000 ] - [ -0.0027431400000000, 0.0086753800000000, 0.0038238600000000 ] - [ -0.0030224300000000, 0.0088107200000000, -0.0075439200000000 ] - [ -0.0027431400000000, -0.0086753800000000, 0.0038238600000000 ] - [ 0.0000119600000000, 0.0000000000000000, 0.0018627500000000 ] - [ -0.0000073900000000, 0.0000000000000000, 0.0018597900000000 ] - [ 0.0000111600000000, 0.0000000000000000, 0.0018610200000000 ] - [ -0.0000063300000000, 0.0000000000000000, 0.0018631000000000 ] - [ 0.0000040200000000, 0.0000000000000000, -0.0000006900000000 ] - [ 0.0000005600000000, 0.0000000000000000, -0.0000019200000000 ] - [ 0.0000008400000000, 0.0000000000000000, -0.0000008900000000 ] - [ 0.0000038700000000, 0.0000000000000000, -0.0000017700000000 ] - [ -0.0000335300000000, 0.0000000000000000, 0.0006719800000000 ] - [ -0.0000333500000000, 0.0000000000000000, 0.0011082500000000 ] - [ -0.0000090600000000, 0.0000000000000000, 0.0004088600000000 ] - [ -0.0000059500000000, 0.0000000000000000, 0.0013698200000000 ] - [ 0.0006541700000000, 0.0000011600000000, 0.0008888400000000 ] - [ -0.0006554100000000, -0.0000003900000000, 0.0008884400000000 ] - [ 0.0006541700000000, -0.0000011600000000, 0.0008888400000000 ] - [ -0.0006554100000000, 0.0000003900000000, 0.0008884400000000 ] - [ 0.0000044400000000, -0.0000037200000000, -0.0008922000000000 ] - [ 0.0000002700000000, -0.0000002700000000, -0.0008920000000000 ] - [ 0.0000044400000000, 0.0000037200000000, -0.0008922000000000 ] - [ 0.0000002700000000, 0.0000002700000000, -0.0008920000000000 ] - [ 0.0000007000000000, 0.0000000000000000, -0.0008920600000000 ] - [ 0.0000038100000000, 0.0000000000000000, -0.0008915200000000 ] - [ 0.0000041200000000, 0.0000000000000000, -0.0008925700000000 ] - [ 0.0000003700000000, 0.0000000000000000, -0.0008903400000000 ] - [ 0.0000019700000000, 0.0000078400000000, -0.0006291000000000 ] - [ 0.0000037300000000, -0.0000068600000000, 0.0001086000000000 ] - [ 0.0000019700000000, -0.0000078400000000, -0.0006291000000000 ] - [ 0.0000037300000000, 0.0000068600000000, 0.0001086000000000 ] - [ 0.0000365500000000, 0.0000000000000000, 0.0002661700000000 ] - [ -0.0000316600000000, 0.0000000000000000, 0.0002684400000000 ] - [ 0.0000374500000000, 0.0000000000000000, 0.0002615400000000 ] - [ -0.0000325500000000, 0.0000000000000000, 0.0002609100000000 ] - [ -0.0043544100000000, 0.0000000000000000, -0.0097592900000000 ] - [ -0.0042181300000000, 0.0000000000000000, 0.0097344000000000 ] - [ 0.0002438100000000, 0.0000000000000000, -0.0036690400000000 ] - [ 0.0002564800000000, 0.0000000000000000, 0.0036797200000000 ] - [ 0.0000031800000000, 0.0000000000000000, -0.0018661800000000 ] - [ 0.0000014600000000, 0.0000000000000000, -0.0018627800000000 ] - [ 0.0000034600000000, 0.0000000000000000, -0.0018625100000000 ] - [ 0.0000012700000000, 0.0000000000000000, -0.0018654200000000 ] - [ 0.0001086400000000, -0.0011104300000000, -0.0020488000000000 ] - [ 0.0001189600000000, 0.0011176400000000, 0.0057777400000000 ] - [ 0.0001086400000000, 0.0011104300000000, -0.0020488000000000 ] - [ 0.0001189600000000, -0.0011176400000000, 0.0057777400000000 ] - [ 0.0120887400000000, -0.0000280900000000, -0.0000287300000000 ] - [ -0.0092698400000000, 0.0000129300000000, 0.0000085000000000 ] - [ 0.0120887400000000, 0.0000280900000000, -0.0000287300000000 ] - [ -0.0092698400000000, -0.0000129300000000, 0.0000085000000000 ] - [ -0.0027140200000000, 0.0000000000000000, 0.0001688500000000 ] - [ 0.0025126000000000, 0.0000000000000000, 0.0001775300000000 ] - [ -0.0012774000000000, 0.0000000000000000, 0.0001678600000000 ] - [ 0.0013164500000000, 0.0000000000000000, 0.0001764600000000 ] - [ 0.0000028700000000, 0.0000106800000000, -0.0006860800000000 ] - [ 0.0000025900000000, -0.0000112600000000, 0.0003266400000000 ] - [ 0.0000028700000000, -0.0000106800000000, -0.0006860800000000 ] - [ 0.0000025900000000, 0.0000112600000000, 0.0003266400000000 ] - [ 0.0000022600000000, 0.0000003300000000, 0.0002117200000000 ] - [ 0.0000030500000000, 0.0000001900000000, 0.0001428600000000 ] - [ 0.0000022600000000, -0.0000003300000000, 0.0002117200000000 ] - [ 0.0000030500000000, -0.0000001900000000, 0.0001428600000000 ] - [ -0.0001003100000000, 0.0000000000000000, -0.0001789400000000 ] - [ 0.0001056700000000, 0.0000000000000000, -0.0001787900000000 ] - [ -0.0001098600000000, 0.0000000000000000, -0.0001776800000000 ] - [ 0.0001136400000000, 0.0000000000000000, -0.0001786900000000 ] - [ -0.0000733800000000, 0.0000000000000000, -0.0014527000000000 ] - [ 0.0000788700000000, 0.0000000000000000, -0.0014526100000000 ] - [ -0.0000762500000000, 0.0000000000000000, -0.0014537700000000 ] - [ 0.0000820100000000, 0.0000000000000000, -0.0014535100000000 ] - [ 0.0032635100000000, 0.0184433600000000, -0.0114418100000000 ] - [ 0.0031504800000000, -0.0185914500000000, 0.0144429100000000 ] - [ 0.0032635100000000, -0.0184433600000000, -0.0114418100000000 ] - [ 0.0031504800000000, 0.0185914500000000, 0.0144429100000000 ] - [ 0.0038160800000000, 0.0133736300000000, 0.0203378600000000 ] - [ 0.0037640200000000, -0.0134688600000000, -0.0204569700000000 ] - [ 0.0038160800000000, -0.0133736300000000, 0.0203378600000000 ] - [ 0.0037640200000000, 0.0134688600000000, -0.0204569700000000 ] - [ 0.0000001500000000, -0.0001111700000000, -0.0002484200000000 ] - [ 0.0000014000000000, 0.0001109300000000, -0.0026587000000000 ] - [ 0.0000001500000000, 0.0001111700000000, -0.0002484200000000 ] - [ 0.0000014000000000, -0.0001109300000000, -0.0026587000000000 ] - [ -0.0000065700000000, 0.0000000000000000, 0.0014495900000000 ] - [ 0.0000103600000000, 0.0000000000000000, 0.0014474700000000 ] - [ -0.0000046000000000, 0.0000000000000000, 0.0014477500000000 ] - [ 0.0000085400000000, 0.0000000000000000, 0.0014487600000000 ] - [ 0.0000021700000000, 0.0000000000000000, -0.0000039700000000 ] - [ 0.0000021000000000, 0.0000000000000000, -0.0000024600000000 ] - [ 0.0000007500000000, 0.0000000000000000, -0.0000019300000000 ] - [ 0.0000040600000000, 0.0000000000000000, -0.0000038600000000 ] - [ -0.0839201600000000, 0.0000000000000000, 0.0004570900000000 ] - [ 0.0479539100000000, 0.0000000000000000, 0.0007102100000000 ] - [ -0.0143263700000000, 0.0000000000000000, 0.0007455300000000 ] - [ 0.0137643300000000, 0.0000000000000000, 0.0007110100000000 ] - [ 0.0000017600000000, -0.0000016000000000, -0.0007364800000000 ] - [ 0.0000013900000000, -0.0000019000000000, -0.0007044600000000 ] - [ 0.0000017600000000, 0.0000016000000000, -0.0007364800000000 ] - [ 0.0000013900000000, 0.0000019000000000, -0.0007044600000000 ] - [ 0.0000031800000000, -0.0000027200000000, 0.0007144700000000 ] - [ 0.0000020700000000, -0.0000011200000000, 0.0007140000000000 ] - [ 0.0000031800000000, 0.0000027200000000, 0.0007144700000000 ] - [ 0.0000020700000000, 0.0000011200000000, 0.0007140000000000 ] - [ -0.0052153300000000, 0.0000000000000000, -0.0007084300000000 ] - [ 0.0056711100000000, 0.0000000000000000, -0.0007196600000000 ] - [ -0.0032924300000000, 0.0000000000000000, -0.0007072300000000 ] - [ 0.0030990100000000, 0.0000000000000000, -0.0007189000000000 ]- atom: 121 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000548200000000, -0.0002335500000000 ] - [ 0.0000000000000000, 0.0000328600000000, -0.0001983400000000 ] - [ 0.0000000000000000, -0.0000548200000000, -0.0002335500000000 ] - [ 0.0000000000000000, -0.0000328600000000, -0.0001983400000000 ] - [ 0.0000548200000000, 0.0000000000000000, -0.0002335500000000 ] - [ -0.0000548200000000, 0.0000000000000000, -0.0002335500000000 ] - [ 0.0000328600000000, 0.0000000000000000, -0.0001983400000000 ] - [ -0.0000328600000000, 0.0000000000000000, -0.0001983400000000 ] - [ 0.0016787000000000, 0.0000000000000000, 0.0130945000000000 ] - [ -0.0016787000000000, 0.0000000000000000, 0.0130945000000000 ] - [ 0.0031175600000000, 0.0000000000000000, 0.0067687200000000 ] - [ -0.0031175600000000, 0.0000000000000000, 0.0067687200000000 ] - [ 0.0000000000000000, 0.0016787000000000, 0.0130945000000000 ] - [ 0.0000000000000000, 0.0031175600000000, 0.0067687200000000 ] - [ 0.0000000000000000, -0.0016787000000000, 0.0130945000000000 ] - [ 0.0000000000000000, -0.0031175600000000, 0.0067687200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035227800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0031010700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0031010700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029603100000000 ] - [ 0.0012100300000000, 0.0012100300000000, -0.0011007300000000 ] - [ -0.0012100300000000, 0.0012100300000000, -0.0011007300000000 ] - [ 0.0012100300000000, -0.0012100300000000, -0.0011007300000000 ] - [ -0.0012100300000000, -0.0012100300000000, -0.0011007300000000 ] - [ 0.0000000000000000, 0.0000057900000000, -0.0010894800000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0010871300000000 ] - [ 0.0000000000000000, -0.0000057900000000, -0.0010894800000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0010871300000000 ] - [ -0.0025470700000000, -0.0025470700000000, 0.0168469600000000 ] - [ 0.0025470700000000, -0.0025470700000000, 0.0168469600000000 ] - [ -0.0025470700000000, 0.0025470700000000, 0.0168469600000000 ] - [ 0.0025470700000000, 0.0025470700000000, 0.0168469600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004199200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003811800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003811800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003546200000000 ] - [ 0.0000057900000000, 0.0000000000000000, -0.0010894800000000 ] - [ -0.0000057900000000, 0.0000000000000000, -0.0010894800000000 ] - [ -0.0000000200000000, 0.0000000000000000, -0.0010871300000000 ] - [ 0.0000000200000000, 0.0000000000000000, -0.0010871300000000 ] - [ -0.0001190000000000, 0.0000000000000000, -0.0004536400000000 ] - [ 0.0001190000000000, 0.0000000000000000, -0.0004536400000000 ] - [ -0.0002698900000000, 0.0000000000000000, -0.0001356100000000 ] - [ 0.0002698900000000, 0.0000000000000000, -0.0001356100000000 ] - [ 0.0000000000000000, -0.0001190000000000, -0.0004536400000000 ] - [ 0.0000000000000000, -0.0002698900000000, -0.0001356100000000 ] - [ 0.0000000000000000, 0.0001190000000000, -0.0004536400000000 ] - [ 0.0000000000000000, 0.0002698900000000, -0.0001356100000000 ] - [ 0.0000000000000000, -0.0000001000000000, -0.0019959700000000 ] - [ 0.0000000000000000, 0.0000004900000000, -0.0019955900000000 ] - [ 0.0000000000000000, 0.0000001000000000, -0.0019959700000000 ] - [ 0.0000000000000000, -0.0000004900000000, -0.0019955900000000 ] - [ -0.0000001000000000, 0.0000000000000000, -0.0019959700000000 ] - [ 0.0000001000000000, 0.0000000000000000, -0.0019959700000000 ] - [ 0.0000004900000000, 0.0000000000000000, -0.0019955900000000 ] - [ -0.0000004900000000, 0.0000000000000000, -0.0019955900000000 ] - [ -0.0000212700000000, -0.0000212700000000, -0.0030467700000000 ] - [ 0.0000212700000000, -0.0000212700000000, -0.0030467700000000 ] - [ -0.0000212700000000, 0.0000212700000000, -0.0030467700000000 ] - [ 0.0000212700000000, 0.0000212700000000, -0.0030467700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025935900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025926000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025926000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025959800000000 ] - [ -0.0093532700000000, 0.0000000000000000, -0.0017906300000000 ] - [ 0.0093532700000000, 0.0000000000000000, -0.0017906300000000 ] - [ -0.0020225600000000, 0.0000000000000000, 0.0039160900000000 ] - [ 0.0020225600000000, 0.0000000000000000, 0.0039160900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0041065100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040976900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040976900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040954600000000 ] - [ -0.0011776600000000, -0.0011776600000000, 0.0014939900000000 ] - [ 0.0011776600000000, -0.0011776600000000, 0.0014939900000000 ] - [ -0.0011776600000000, 0.0011776600000000, 0.0014939900000000 ] - [ 0.0011776600000000, 0.0011776600000000, 0.0014939900000000 ] - [ 0.0000000000000000, -0.0093532700000000, -0.0017906300000000 ] - [ 0.0000000000000000, -0.0020225600000000, 0.0039160900000000 ] - [ 0.0000000000000000, 0.0093532700000000, -0.0017906300000000 ] - [ 0.0000000000000000, 0.0020225600000000, 0.0039160900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0063904900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016495100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016495100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005763400000000 ] - [ -0.0000481500000000, -0.0000481500000000, 0.0010705700000000 ] - [ 0.0000481500000000, -0.0000481500000000, 0.0010705700000000 ] - [ -0.0000481500000000, 0.0000481500000000, 0.0010705700000000 ] - [ 0.0000481500000000, 0.0000481500000000, 0.0010705700000000 ] - [ 0.0000000400000000, 0.0000000400000000, 0.0014203300000000 ] - [ -0.0000000400000000, 0.0000000400000000, 0.0014203300000000 ] - [ 0.0000000400000000, -0.0000000400000000, 0.0014203300000000 ] - [ -0.0000000400000000, -0.0000000400000000, 0.0014203300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011001200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010807200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010807200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010592500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020356300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017718100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017718100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016670200000000 ] - [ -0.0164446300000000, -0.0164446300000000, 0.0010188700000000 ] - [ 0.0164446300000000, -0.0164446300000000, 0.0010188700000000 ] - [ -0.0164446300000000, 0.0164446300000000, 0.0010188700000000 ] - [ 0.0164446300000000, 0.0164446300000000, 0.0010188700000000 ] - [ 0.0153136400000000, 0.0153136400000000, -0.0047313800000000 ] - [ -0.0153136400000000, 0.0153136400000000, -0.0047313800000000 ] - [ 0.0153136400000000, -0.0153136400000000, -0.0047313800000000 ] - [ -0.0153136400000000, -0.0153136400000000, -0.0047313800000000 ] - [ 0.0001920500000000, 0.0001920500000000, 0.0015362100000000 ] - [ -0.0001920500000000, 0.0001920500000000, 0.0015362100000000 ] - [ 0.0001920500000000, -0.0001920500000000, 0.0015362100000000 ] - [ -0.0001920500000000, -0.0001920500000000, 0.0015362100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0047113200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0047089700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0047089700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0047095600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0032477700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0032310700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0032310700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0032191800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0959500600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0257829200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0257829200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0159341200000000 ] - [ -0.0000163000000000, -0.0000163000000000, 0.0015616100000000 ] - [ 0.0000163000000000, -0.0000163000000000, 0.0015616100000000 ] - [ -0.0000163000000000, 0.0000163000000000, 0.0015616100000000 ] - [ 0.0000163000000000, 0.0000163000000000, 0.0015616100000000 ] - [ 0.0000004600000000, 0.0000004600000000, 0.0029960500000000 ] - [ -0.0000004600000000, 0.0000004600000000, 0.0029960500000000 ] - [ 0.0000004600000000, -0.0000004600000000, 0.0029960500000000 ] - [ -0.0000004600000000, -0.0000004600000000, 0.0029960500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0093292000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0031946800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0031946800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003355000000000 ]- atom: 121 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0000573600000000, 0.0020056600000000 ] - [ 0.0000000000000000, -0.0000318600000000, 0.0019705200000000 ] - [ 0.0000000000000000, 0.0000573600000000, 0.0020056600000000 ] - [ 0.0000000000000000, 0.0000318600000000, 0.0019705200000000 ] - [ -0.0000573600000000, 0.0000000000000000, 0.0020056600000000 ] - [ 0.0000573600000000, 0.0000000000000000, 0.0020056600000000 ] - [ -0.0000318600000000, 0.0000000000000000, 0.0019705200000000 ] - [ 0.0000318600000000, 0.0000000000000000, 0.0019705200000000 ] - [ -0.0021144700000000, 0.0000000000000000, -0.0144265200000000 ] - [ 0.0021144700000000, 0.0000000000000000, -0.0144265200000000 ] - [ -0.0031207800000000, 0.0000000000000000, -0.0085432300000000 ] - [ 0.0031207800000000, 0.0000000000000000, -0.0085432300000000 ] - [ 0.0000000000000000, -0.0021144700000000, -0.0144265200000000 ] - [ 0.0000000000000000, -0.0031207800000000, -0.0085432300000000 ] - [ 0.0000000000000000, 0.0021144700000000, -0.0144265200000000 ] - [ 0.0000000000000000, 0.0031207800000000, -0.0085432300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029948100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025767300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025767300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024394000000000 ] - [ -0.0012023900000000, -0.0012023900000000, 0.0016409600000000 ] - [ 0.0012023900000000, -0.0012023900000000, 0.0016409600000000 ] - [ -0.0012023900000000, 0.0012023900000000, 0.0016409600000000 ] - [ 0.0012023900000000, 0.0012023900000000, 0.0016409600000000 ] - [ 0.0000000000000000, -0.0000043000000000, 0.0010848800000000 ] - [ 0.0000000000000000, -0.0000011800000000, 0.0010820900000000 ] - [ 0.0000000000000000, 0.0000043000000000, 0.0010848800000000 ] - [ 0.0000000000000000, 0.0000011800000000, 0.0010820900000000 ] - [ 0.0024919500000000, 0.0024919500000000, -0.0206576200000000 ] - [ -0.0024919500000000, 0.0024919500000000, -0.0206576200000000 ] - [ 0.0024919500000000, -0.0024919500000000, -0.0206576200000000 ] - [ -0.0024919500000000, -0.0024919500000000, -0.0206576200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041396600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0040969900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0040969900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0040736200000000 ] - [ -0.0000043000000000, 0.0000000000000000, 0.0010848800000000 ] - [ 0.0000043000000000, 0.0000000000000000, 0.0010848800000000 ] - [ -0.0000011800000000, 0.0000000000000000, 0.0010820900000000 ] - [ 0.0000011800000000, 0.0000000000000000, 0.0010820900000000 ] - [ 0.0001240200000000, 0.0000000000000000, 0.0022292200000000 ] - [ -0.0001240200000000, 0.0000000000000000, 0.0022292200000000 ] - [ 0.0002705300000000, 0.0000000000000000, 0.0019044300000000 ] - [ -0.0002705300000000, 0.0000000000000000, 0.0019044300000000 ] - [ 0.0000000000000000, 0.0001240200000000, 0.0022292200000000 ] - [ 0.0000000000000000, 0.0002705300000000, 0.0019044300000000 ] - [ 0.0000000000000000, -0.0001240200000000, 0.0022292200000000 ] - [ 0.0000000000000000, -0.0002705300000000, 0.0019044300000000 ] - [ 0.0000000000000000, 0.0000015300000000, 0.0002157300000000 ] - [ 0.0000000000000000, -0.0000012000000000, 0.0002151800000000 ] - [ 0.0000000000000000, -0.0000015300000000, 0.0002157300000000 ] - [ 0.0000000000000000, 0.0000012000000000, 0.0002151800000000 ] - [ 0.0000015300000000, 0.0000000000000000, 0.0002157300000000 ] - [ -0.0000015300000000, 0.0000000000000000, 0.0002157300000000 ] - [ -0.0000012000000000, 0.0000000000000000, 0.0002151800000000 ] - [ 0.0000012000000000, 0.0000000000000000, 0.0002151800000000 ] - [ 0.0000208100000000, 0.0000208100000000, 0.0025164300000000 ] - [ -0.0000208100000000, 0.0000208100000000, 0.0025164300000000 ] - [ 0.0000208100000000, -0.0000208100000000, 0.0025164300000000 ] - [ -0.0000208100000000, -0.0000208100000000, 0.0025164300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0031244100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0031175500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0031175500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0031190700000000 ] - [ 0.0093399500000000, 0.0000000000000000, 0.0016579100000000 ] - [ -0.0093399500000000, 0.0000000000000000, 0.0016579100000000 ] - [ 0.0020426600000000, 0.0000000000000000, -0.0039534200000000 ] - [ -0.0020426600000000, 0.0000000000000000, -0.0039534200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003748400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003720500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003720500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003678600000000 ] - [ 0.0011891700000000, 0.0011891700000000, 0.0022089200000000 ] - [ -0.0011891700000000, 0.0011891700000000, 0.0022089200000000 ] - [ 0.0011891700000000, -0.0011891700000000, 0.0022089200000000 ] - [ -0.0011891700000000, -0.0011891700000000, 0.0022089200000000 ] - [ 0.0000000000000000, 0.0093399500000000, 0.0016579100000000 ] - [ 0.0000000000000000, 0.0020426600000000, -0.0039534200000000 ] - [ 0.0000000000000000, -0.0093399500000000, 0.0016579100000000 ] - [ 0.0000000000000000, -0.0020426600000000, -0.0039534200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0059492200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012944200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012944200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002206000000000 ] - [ 0.0000478000000000, 0.0000478000000000, -0.0014398300000000 ] - [ -0.0000478000000000, 0.0000478000000000, -0.0014398300000000 ] - [ 0.0000478000000000, -0.0000478000000000, -0.0014398300000000 ] - [ -0.0000478000000000, -0.0000478000000000, -0.0014398300000000 ] - [ -0.0000003000000000, -0.0000003000000000, -0.0010639300000000 ] - [ 0.0000003000000000, -0.0000003000000000, -0.0010639300000000 ] - [ -0.0000003000000000, 0.0000003000000000, -0.0010639300000000 ] - [ 0.0000003000000000, 0.0000003000000000, -0.0010639300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014734400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014534100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014534100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014304900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0049460800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0046852500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0046852500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0045756600000000 ] - [ 0.0163247600000000, 0.0163247600000000, 0.0018653400000000 ] - [ -0.0163247600000000, 0.0163247600000000, 0.0018653400000000 ] - [ 0.0163247600000000, -0.0163247600000000, 0.0018653400000000 ] - [ -0.0163247600000000, -0.0163247600000000, 0.0018653400000000 ] - [ -0.0154661100000000, -0.0154661100000000, 0.0048109400000000 ] - [ 0.0154661100000000, -0.0154661100000000, 0.0048109400000000 ] - [ -0.0154661100000000, 0.0154661100000000, 0.0048109400000000 ] - [ 0.0154661100000000, 0.0154661100000000, 0.0048109400000000 ] - [ -0.0001954700000000, -0.0001954700000000, -0.0044460600000000 ] - [ 0.0001954700000000, -0.0001954700000000, -0.0044460600000000 ] - [ -0.0001954700000000, 0.0001954700000000, -0.0044460600000000 ] - [ 0.0001954700000000, 0.0001954700000000, -0.0044460600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018242800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018178900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018178900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018154400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032506700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032349000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032349000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032263700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0969281900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0272033500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0272033500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0173342000000000 ] - [ 0.0000148500000000, 0.0000148500000000, -0.0029834500000000 ] - [ -0.0000148500000000, 0.0000148500000000, -0.0029834500000000 ] - [ 0.0000148500000000, -0.0000148500000000, -0.0029834500000000 ] - [ -0.0000148500000000, -0.0000148500000000, -0.0029834500000000 ] - [ -0.0000002900000000, -0.0000002900000000, -0.0015817400000000 ] - [ 0.0000002900000000, -0.0000002900000000, -0.0015817400000000 ] - [ -0.0000002900000000, 0.0000002900000000, -0.0015817400000000 ] - [ 0.0000002900000000, 0.0000002900000000, -0.0015817400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0108885200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0046180100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0046180100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010704700000000 ]