# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4ed71567-c3dd-40de-8720-ac96f7152c92/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 Na4Al3Si3B(HO3)4 / P-43n (218) / materials id 694981](https://mdr.nims.go.jp/datasets/729a879f-6890-4303-95f2-7d13ef6bfde5) ## 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: "P-43n" number: 218 Hall_symbol: "P -4n 2 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.884578990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.884578990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.884578990000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.825132210000000, 0.825132210000000, 0.174867790000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.825132210000000, 0.174867790000000, 0.825132210000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.174867790000000, 0.825132210000000, 0.825132210000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.174867790000000, 0.174867790000000, 0.174867790000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.325132210000000, 0.325132210000000, 0.674867790000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.325132210000000, 0.674867790000000, 0.325132210000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.674867790000000, 0.325132210000000, 0.325132210000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.674867790000000, 0.674867790000000, 0.674867790000000 ] mass: 22.989769 - symbol: Al # 9 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 - symbol: Al # 11 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 13 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 - symbol: Si # 15 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: B # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 10.811000 - symbol: B # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 - symbol: H # 23 coordinates: [ 0.580167460000000, 0.580167460000000, 0.419832540000000 ] mass: 1.007940 - symbol: H # 24 coordinates: [ 0.580167460000000, 0.419832540000000, 0.580167460000000 ] mass: 1.007940 - symbol: H # 25 coordinates: [ 0.080167460000000, 0.080167460000000, 0.919832540000000 ] mass: 1.007940 - symbol: H # 26 coordinates: [ 0.080167460000000, 0.919832540000000, 0.080167460000000 ] mass: 1.007940 - symbol: H # 27 coordinates: [ 0.419832540000000, 0.580167460000000, 0.580167460000000 ] mass: 1.007940 - symbol: H # 28 coordinates: [ 0.419832540000000, 0.419832540000000, 0.419832540000000 ] mass: 1.007940 - symbol: H # 29 coordinates: [ 0.919832540000000, 0.919832540000000, 0.919832540000000 ] mass: 1.007940 - symbol: H # 30 coordinates: [ 0.919832540000000, 0.080167460000000, 0.080167460000000 ] mass: 1.007940 - symbol: O # 31 coordinates: [ 0.566125770000000, 0.861431270000000, 0.148644590000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.566125770000000, 0.138568730000000, 0.851355410000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.851355410000000, 0.566125770000000, 0.138568730000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.851355410000000, 0.433874230000000, 0.861431270000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.861431270000000, 0.148644590000000, 0.566125770000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.861431270000000, 0.851355410000000, 0.433874230000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.066125770000000, 0.351355410000000, 0.638568730000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.066125770000000, 0.648644590000000, 0.361431270000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.138568730000000, 0.851355410000000, 0.566125770000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.138568730000000, 0.148644590000000, 0.433874230000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.148644590000000, 0.566125770000000, 0.861431270000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.148644590000000, 0.433874230000000, 0.138568730000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.351355410000000, 0.361431270000000, 0.933874230000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.351355410000000, 0.638568730000000, 0.066125770000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.361431270000000, 0.066125770000000, 0.648644590000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.361431270000000, 0.933874230000000, 0.351355410000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.433874230000000, 0.861431270000000, 0.851355410000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.433874230000000, 0.138568730000000, 0.148644590000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.638568730000000, 0.066125770000000, 0.351355410000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.638568730000000, 0.933874230000000, 0.648644590000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.648644590000000, 0.361431270000000, 0.066125770000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.648644590000000, 0.638568730000000, 0.933874230000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.933874230000000, 0.351355410000000, 0.361431270000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.933874230000000, 0.648644590000000, 0.638568730000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.112554573618575, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.112554573618575, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.112554573618575 ] # c*unit_cell: lattice: - [ 8.884578990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.884578990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.884578990000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.825132210000000, 0.825132210000000, 0.174867790000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.825132210000000, 0.174867790000000, 0.825132210000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.174867790000000, 0.825132210000000, 0.825132210000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.174867790000000, 0.174867790000000, 0.174867790000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.325132210000000, 0.325132210000000, 0.674867790000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.325132210000000, 0.674867790000000, 0.325132210000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.674867790000000, 0.325132210000000, 0.325132210000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.674867790000000, 0.674867790000000, 0.674867790000000 ] mass: 22.989769 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 20 - symbol: B # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.580167460000000, 0.580167460000000, 0.419832540000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.580167460000000, 0.419832540000000, 0.580167460000000 ] mass: 1.007940 reduced_to: 24 - symbol: H # 25 coordinates: [ 0.080167460000000, 0.080167460000000, 0.919832540000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.080167460000000, 0.919832540000000, 0.080167460000000 ] mass: 1.007940 reduced_to: 26 - symbol: H # 27 coordinates: [ 0.419832540000000, 0.580167460000000, 0.580167460000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.419832540000000, 0.419832540000000, 0.419832540000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 29 coordinates: [ 0.919832540000000, 0.919832540000000, 0.919832540000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.919832540000000, 0.080167460000000, 0.080167460000000 ] mass: 1.007940 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.566125770000000, 0.861431270000000, 0.148644590000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.566125770000000, 0.138568730000000, 0.851355410000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.851355410000000, 0.566125770000000, 0.138568730000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.851355410000000, 0.433874230000000, 0.861431270000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.861431270000000, 0.148644590000000, 0.566125770000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.861431270000000, 0.851355410000000, 0.433874230000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.066125770000000, 0.351355410000000, 0.638568730000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.066125770000000, 0.648644590000000, 0.361431270000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.138568730000000, 0.851355410000000, 0.566125770000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.138568730000000, 0.148644590000000, 0.433874230000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.148644590000000, 0.566125770000000, 0.861431270000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.148644590000000, 0.433874230000000, 0.138568730000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.351355410000000, 0.361431270000000, 0.933874230000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.351355410000000, 0.638568730000000, 0.066125770000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.361431270000000, 0.066125770000000, 0.648644590000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.361431270000000, 0.933874230000000, 0.351355410000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.433874230000000, 0.861431270000000, 0.851355410000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.433874230000000, 0.138568730000000, 0.148644590000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.638568730000000, 0.066125770000000, 0.351355410000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.638568730000000, 0.933874230000000, 0.648644590000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.648644590000000, 0.361431270000000, 0.066125770000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.648644590000000, 0.638568730000000, 0.933874230000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.933874230000000, 0.351355410000000, 0.361431270000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.933874230000000, 0.648644590000000, 0.638568730000000 ] mass: 15.999400 reduced_to: 54supercell: lattice: - [ 8.884578990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.884578990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.884578990000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.825132210000000, 0.825132210000000, 0.174867790000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.825132210000000, 0.174867790000000, 0.825132210000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.174867790000000, 0.825132210000000, 0.825132210000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.174867790000000, 0.174867790000000, 0.174867790000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.325132210000000, 0.325132210000000, 0.674867790000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.325132210000000, 0.674867790000000, 0.325132210000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.674867790000000, 0.325132210000000, 0.325132210000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.674867790000000, 0.674867790000000, 0.674867790000000 ] mass: 22.989769 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 20 - symbol: B # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.580167460000000, 0.580167460000000, 0.419832540000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.580167460000000, 0.419832540000000, 0.580167460000000 ] mass: 1.007940 reduced_to: 24 - symbol: H # 25 coordinates: [ 0.080167460000000, 0.080167460000000, 0.919832540000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.080167460000000, 0.919832540000000, 0.080167460000000 ] mass: 1.007940 reduced_to: 26 - symbol: H # 27 coordinates: [ 0.419832540000000, 0.580167460000000, 0.580167460000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.419832540000000, 0.419832540000000, 0.419832540000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 29 coordinates: [ 0.919832540000000, 0.919832540000000, 0.919832540000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.919832540000000, 0.080167460000000, 0.080167460000000 ] mass: 1.007940 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.566125770000000, 0.861431270000000, 0.148644590000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.566125770000000, 0.138568730000000, 0.851355410000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.851355410000000, 0.566125770000000, 0.138568730000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.851355410000000, 0.433874230000000, 0.861431270000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.861431270000000, 0.148644590000000, 0.566125770000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.861431270000000, 0.851355410000000, 0.433874230000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.066125770000000, 0.351355410000000, 0.638568730000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.066125770000000, 0.648644590000000, 0.361431270000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.138568730000000, 0.851355410000000, 0.566125770000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.138568730000000, 0.148644590000000, 0.433874230000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.148644590000000, 0.566125770000000, 0.861431270000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.148644590000000, 0.433874230000000, 0.138568730000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.351355410000000, 0.361431270000000, 0.933874230000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.351355410000000, 0.638568730000000, 0.066125770000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.361431270000000, 0.066125770000000, 0.648644590000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.361431270000000, 0.933874230000000, 0.351355410000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.433874230000000, 0.861431270000000, 0.851355410000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.433874230000000, 0.138568730000000, 0.148644590000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.638568730000000, 0.066125770000000, 0.351355410000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.638568730000000, 0.933874230000000, 0.648644590000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.648644590000000, 0.361431270000000, 0.066125770000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.648644590000000, 0.638568730000000, 0.933874230000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.933874230000000, 0.351355410000000, 0.361431270000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.933874230000000, 0.648644590000000, 0.638568730000000 ] mass: 15.999400 reduced_to: 54displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0272872200000000, 0.0012224900000000, -0.0012466600000000 ] - [ -0.0012891500000000, 0.0005892900000000, -0.0005421300000000 ] - [ 0.0015490700000000, -0.0005420600000000, -0.0010424500000000 ] - [ 0.0016158100000000, 0.0010438100000000, 0.0005892600000000 ] - [ 0.0003695300000000, -0.0001573400000000, 0.0001091400000000 ] - [ 0.0019302200000000, 0.0005131200000000, -0.0004496100000000 ] - [ -0.0004740300000000, -0.0005134500000000, -0.0001892700000000 ] - [ -0.0004721000000000, 0.0001409700000000, 0.0004485200000000 ] - [ -0.0042658800000000, 0.0003640700000000, -0.0030592200000000 ] - [ -0.0004466100000000, -0.0005924300000000, 0.0003291300000000 ] - [ 0.0026855200000000, 0.0001699000000000, -0.0004819900000000 ] - [ 0.0078373300000000, 0.0037896000000000, 0.0063201900000000 ] - [ 0.0004103200000000, -0.0012263900000000, 0.0010136700000000 ] - [ -0.0005891300000000, -0.0054211200000000, -0.0004678200000000 ] - [ -0.0047108200000000, 0.0033647100000000, -0.0008407300000000 ] - [ -0.0007879400000000, 0.0011414100000000, 0.0061027100000000 ] - [ 0.0027323200000000, 0.0003452700000000, -0.0000382500000000 ] - [ 0.0004212900000000, -0.0008383900000000, 0.0011930600000000 ] - [ 0.0090384100000000, -0.0076315400000000, -0.0048082200000000 ] - [ -0.0004992300000000, -0.0002455600000000, 0.0004891500000000 ] - [ 0.0013395500000000, 0.0032571000000000, -0.0032621700000000 ] - [ 0.0002675400000000, 0.0001835800000000, -0.0001825400000000 ] - [ -0.0001964700000000, -0.0001181100000000, 0.0001287500000000 ] - [ -0.0000701500000000, -0.0002066200000000, 0.0002103400000000 ] - [ 0.0001977600000000, -0.0011092500000000, 0.0011068500000000 ] - [ 0.0015607300000000, 0.0000240500000000, -0.0000318200000000 ] - [ -0.0001656200000000, 0.0000967800000000, 0.0002126400000000 ] - [ -0.0001567700000000, -0.0001963200000000, -0.0000762400000000 ] - [ 0.0003599800000000, 0.0003459700000000, 0.0005621500000000 ] - [ 0.0003665500000000, -0.0005758400000000, -0.0003569800000000 ] - [ 0.0093944500000000, -0.0004785100000000, 0.0010253700000000 ] - [ -0.0000266500000000, 0.0006977900000000, -0.0003540100000000 ] - [ 0.0046239100000000, -0.0007190600000000, 0.0013359100000000 ] - [ 0.0015864000000000, -0.0003891000000000, -0.0005143800000000 ] - [ 0.0008633100000000, -0.0001255000000000, 0.0002201900000000 ] - [ 0.0041326600000000, -0.0007378000000000, 0.0010333000000000 ] - [ -0.0000328400000000, 0.0003393100000000, 0.0001646700000000 ] - [ -0.0012697100000000, 0.0019042600000000, -0.0034528900000000 ] - [ -0.0006352000000000, -0.0005668500000000, -0.0004647200000000 ] - [ -0.0005347100000000, -0.0003408500000000, -0.0003778900000000 ] - [ -0.0011868400000000, 0.0004553600000000, -0.0003421300000000 ] - [ -0.0012001900000000, 0.0002919100000000, 0.0009124300000000 ] - [ -0.0007949700000000, -0.0000093500000000, -0.0000896500000000 ] - [ -0.0026149400000000, -0.0012958900000000, -0.0004482800000000 ] - [ -0.0012089000000000, 0.0001491200000000, -0.0003473200000000 ] - [ -0.0038386300000000, 0.0004601100000000, 0.0023602900000000 ] - [ -0.0012885600000000, 0.0002118700000000, -0.0015307500000000 ] - [ -0.0017607700000000, 0.0027088700000000, -0.0008019000000000 ] - [ 0.0005093800000000, 0.0027484800000000, 0.0033610500000000 ] - [ 0.0010856000000000, 0.0000054700000000, -0.0001511700000000 ] - [ 0.0008517400000000, -0.0001952000000000, 0.0000551600000000 ] - [ 0.0007295000000000, -0.0032144500000000, -0.0022073100000000 ] - [ 0.0006139600000000, 0.0008017500000000, -0.0004571800000000 ] - [ 0.0007312000000000, 0.0000805700000000, -0.0006682500000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0279493200000000, -0.0018895100000000, 0.0018653800000000 ] - [ 0.0009036600000000, -0.0002063000000000, 0.0001637300000000 ] - [ -0.0011645600000000, 0.0001589800000000, 0.0006513500000000 ] - [ -0.0012317700000000, -0.0006535500000000, -0.0002053900000000 ] - [ -0.0007599800000000, -0.0002265100000000, 0.0002752400000000 ] - [ -0.0023168500000000, -0.0001303900000000, 0.0000679200000000 ] - [ 0.0008596200000000, 0.0001299200000000, -0.0001960800000000 ] - [ 0.0008611200000000, 0.0002453200000000, -0.0000682100000000 ] - [ 0.0042924300000000, -0.0003855500000000, 0.0030419800000000 ] - [ 0.0004493500000000, 0.0005842000000000, -0.0003366700000000 ] - [ -0.0026882100000000, -0.0001799000000000, 0.0004837900000000 ] - [ -0.0079149200000000, -0.0038032200000000, -0.0063463300000000 ] - [ -0.0003809500000000, 0.0012292700000000, -0.0010267300000000 ] - [ 0.0005437400000000, 0.0054257700000000, 0.0004600700000000 ] - [ 0.0047568900000000, -0.0033639800000000, 0.0008930600000000 ] - [ 0.0007430000000000, -0.0011241400000000, -0.0060809200000000 ] - [ -0.0027275800000000, -0.0003338500000000, 0.0000306100000000 ] - [ -0.0003948000000000, 0.0008582500000000, -0.0011878500000000 ] - [ -0.0091042900000000, 0.0076596400000000, 0.0048224500000000 ] - [ 0.0005046400000000, 0.0002524200000000, -0.0004632200000000 ] - [ -0.0013023200000000, -0.0031924300000000, 0.0031992200000000 ] - [ -0.0002686000000000, -0.0001833200000000, 0.0001849000000000 ] - [ 0.0003307100000000, 0.0002518800000000, -0.0002602000000000 ] - [ 0.0002035200000000, 0.0000760600000000, -0.0000773600000000 ] - [ -0.0000559700000000, 0.0012442800000000, -0.0012396200000000 ] - [ -0.0013733000000000, -0.0001209900000000, 0.0001312400000000 ] - [ 0.0000335800000000, 0.0000364300000000, -0.0000784300000000 ] - [ 0.0000245100000000, 0.0000640900000000, -0.0000549100000000 ] - [ -0.0004861100000000, -0.0004785300000000, -0.0006833400000000 ] - [ -0.0004927000000000, 0.0006994400000000, 0.0004914800000000 ] - [ -0.0104089100000000, 0.0001378000000000, -0.0015769900000000 ] - [ -0.0001251400000000, -0.0002360300000000, 0.0008141200000000 ] - [ -0.0041761000000000, 0.0006189800000000, -0.0008551200000000 ] - [ -0.0011246100000000, 0.0004932400000000, 0.0000168200000000 ] - [ -0.0013585300000000, -0.0003315400000000, -0.0003156100000000 ] - [ -0.0046307500000000, 0.0011960400000000, -0.0009412700000000 ] - [ -0.0001088300000000, 0.0001194900000000, 0.0003044400000000 ] - [ 0.0011618400000000, -0.0023507700000000, 0.0029560200000000 ] - [ 0.0011319400000000, 0.0010291300000000, 0.0003436300000000 ] - [ 0.0010383500000000, -0.0001269300000000, 0.0004811700000000 ] - [ 0.0007334800000000, -0.0005714600000000, -0.0001318200000000 ] - [ 0.0007450200000000, -0.0001952200000000, -0.0004077600000000 ] - [ 0.0012593800000000, -0.0004850700000000, 0.0001911600000000 ] - [ 0.0030757800000000, 0.0017741900000000, 0.0003178800000000 ] - [ 0.0007107600000000, -0.0002416100000000, -0.0001135100000000 ] - [ 0.0033628600000000, -0.0003377900000000, -0.0018978700000000 ] - [ 0.0013838300000000, -0.0007153400000000, 0.0020029200000000 ] - [ 0.0018597900000000, -0.0022128800000000, 0.0003434000000000 ] - [ -0.0000516300000000, -0.0028886500000000, -0.0029161100000000 ] - [ -0.0006072200000000, 0.0001152800000000, -0.0003043900000000 ] - [ -0.0013187600000000, -0.0002802000000000, -0.0001918000000000 ] - [ -0.0012177600000000, 0.0037341100000000, 0.0023094700000000 ] - [ -0.0005225100000000, -0.0003376800000000, -0.0000427200000000 ] - [ -0.0006054600000000, -0.0005508800000000, 0.0011567700000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001886500000000, -0.0007475100000000, 0.0065148600000000 ] - [ -0.0005609400000000, -0.0003947200000000, 0.0061501000000000 ] - [ 0.0000168600000000, -0.0006340400000000, -0.0012103300000000 ] - [ 0.0003715900000000, -0.0002539300000000, -0.0008257900000000 ] - [ 0.0002841900000000, 0.0001991000000000, 0.0007811600000000 ] - [ -0.0006796800000000, 0.0005932800000000, 0.0003903100000000 ] - [ -0.0028778400000000, 0.0077204000000000, -0.0056551100000000 ] - [ 0.0032245000000000, 0.0080316400000000, -0.0051966700000000 ] - [ -0.0036334700000000, -0.2920618200000000, -0.0000366500000000 ] - [ -0.0018409600000000, 0.0094134800000000, -0.0004670900000000 ] - [ 0.0000084800000000, -0.0088582400000000, 0.0037618000000000 ] - [ 0.0001630100000000, 0.0007124200000000, -0.0018531300000000 ] - [ -0.0001628600000000, 0.0006980400000000, -0.0018584300000000 ] - [ 0.0018649000000000, 0.0094546100000000, -0.0004737700000000 ] - [ -0.0000036800000000, 0.0034457400000000, 0.0005857300000000 ] - [ -0.0289267000000000, 0.0231550200000000, -0.0070374700000000 ] - [ 0.0000066100000000, 0.0016747200000000, -0.0001362300000000 ] - [ 0.0068357800000000, -0.0086481000000000, -0.0045996900000000 ] - [ -0.0067740900000000, -0.0086211200000000, -0.0045483200000000 ] - [ 0.0291058000000000, 0.0232052800000000, -0.0069175400000000 ] - [ 0.0000012900000000, -0.0001974400000000, -0.0003672300000000 ] - [ -0.0000032500000000, 0.0000890200000000, -0.0017438000000000 ] - [ -0.0005099900000000, -0.0009367000000000, 0.0005917200000000 ] - [ 0.0006546500000000, -0.0010771100000000, 0.0007280500000000 ] - [ 0.0002101300000000, 0.0005850700000000, -0.0003740800000000 ] - [ -0.0000756800000000, 0.0004533100000000, -0.0002401800000000 ] - [ 0.0003244000000000, -0.0007429600000000, 0.0000663500000000 ] - [ -0.0004489200000000, -0.0008701400000000, -0.0000668500000000 ] - [ 0.0000329400000000, 0.0003408700000000, 0.0001255900000000 ] - [ -0.0001641100000000, 0.0004730600000000, 0.0002584100000000 ] - [ -0.0001951500000000, 0.0052954100000000, 0.0028796400000000 ] - [ 0.0000747400000000, 0.0058079200000000, 0.0033401500000000 ] - [ 0.0001044100000000, -0.0031442000000000, -0.0007132600000000 ] - [ 0.0003535300000000, -0.0030231600000000, -0.0012033300000000 ] - [ 0.0577124900000000, 0.0967841000000000, 0.0346458000000000 ] - [ -0.0545039600000000, 0.0934341900000000, 0.0327070700000000 ] - [ -0.0048535400000000, -0.0088642600000000, -0.0033075500000000 ] - [ 0.0047573800000000, -0.0093844000000000, -0.0037873900000000 ] - [ 0.0100505600000000, 0.0036831300000000, 0.0032346600000000 ] - [ -0.0095722100000000, 0.0032367300000000, 0.0033390400000000 ] - [ 0.0003297100000000, -0.0018630400000000, 0.0003422200000000 ] - [ -0.0007933600000000, -0.0017576500000000, 0.0008349500000000 ] - [ 0.0003908200000000, -0.0009510300000000, 0.0002202200000000 ] - [ 0.0000699000000000, -0.0004745100000000, 0.0001047500000000 ] - [ -0.0039554800000000, 0.0043104500000000, -0.0017865400000000 ] - [ 0.0034534000000000, 0.0044081100000000, -0.0013271800000000 ] - [ -0.0017986200000000, -0.0006146900000000, 0.0027803900000000 ] - [ 0.0018697400000000, -0.0000973800000000, 0.0022910700000000 ] - [ -0.0236473500000000, 0.0353468300000000, -0.0333952300000000 ] - [ 0.0239086700000000, 0.0357578100000000, -0.0335088200000000 ] - [ -0.0003913700000000, -0.0018287200000000, 0.0009734200000000 ] - [ -0.0000601900000000, -0.0013557000000000, 0.0010869500000000 ] - [ -0.0043751600000000, -0.0102353700000000, 0.0067117400000000 ] - [ 0.0044394500000000, -0.0106718100000000, 0.0071915100000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0044787100000000, 0.0002818500000000, -0.0035974900000000 ] - [ -0.0044787100000000, -0.0002818500000000, 0.0035974900000000 ] - [ 0.0028763500000000, 0.0001403200000000, 0.0010464600000000 ] - [ 0.0028763500000000, -0.0001403200000000, -0.0010464600000000 ] - [ 0.0024965300000000, -0.0014098700000000, 0.0005248400000000 ] - [ 0.0024965300000000, 0.0014098700000000, -0.0005248400000000 ] - [ -0.0040874600000000, -0.0039902700000000, -0.0006485400000000 ] - [ -0.0040874600000000, 0.0039902700000000, 0.0006485400000000 ] - [ -0.2854812700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007079400000000, 0.0004557000000000, 0.0054293300000000 ] - [ 0.0187984100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007136100000000, 0.0054295800000000, -0.0004685200000000 ] - [ 0.0007136100000000, -0.0054295800000000, 0.0004685200000000 ] - [ 0.0007079400000000, -0.0004557000000000, -0.0054293300000000 ] - [ -0.0065977300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0230875500000000, -0.0203752500000000, 0.0046639300000000 ] - [ 0.0050934300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0231406100000000, -0.0047421400000000, -0.0201580400000000 ] - [ 0.0231406100000000, 0.0047421400000000, 0.0201580400000000 ] - [ 0.0230875500000000, 0.0203752500000000, -0.0046639300000000 ] - [ -0.0000717700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000737500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002197700000000, 0.0001777200000000, -0.0000900300000000 ] - [ -0.0002197700000000, -0.0001777200000000, 0.0000900300000000 ] - [ 0.0003105100000000, 0.0000928600000000, 0.0001440200000000 ] - [ 0.0003105100000000, -0.0000928600000000, -0.0001440200000000 ] - [ 0.0001748800000000, 0.0002776100000000, 0.0000415400000000 ] - [ 0.0001748800000000, -0.0002776100000000, -0.0000415400000000 ] - [ -0.0003528200000000, -0.0000432600000000, 0.0000453500000000 ] - [ -0.0003528200000000, 0.0000432600000000, -0.0000453500000000 ] - [ -0.0011731800000000, -0.0067418900000000, -0.0056147800000000 ] - [ -0.0011731800000000, 0.0067418900000000, 0.0056147800000000 ] - [ 0.0029710100000000, 0.0004444100000000, 0.0029610600000000 ] - [ 0.0029710100000000, -0.0004444100000000, -0.0029610600000000 ] - [ 0.0620321200000000, 0.0584787500000000, 0.0250169900000000 ] - [ 0.0620321200000000, -0.0584787500000000, -0.0250169900000000 ] - [ -0.0048982600000000, -0.0033112900000000, -0.0026162300000000 ] - [ -0.0048982600000000, 0.0033112900000000, 0.0026162300000000 ] - [ -0.0106637000000000, -0.0001014900000000, -0.0016726200000000 ] - [ -0.0106637000000000, 0.0001014900000000, 0.0016726200000000 ] - [ -0.0029112000000000, -0.0001050900000000, -0.0024865500000000 ] - [ -0.0029112000000000, 0.0001050900000000, 0.0024865500000000 ] - [ -0.0024519800000000, 0.0019991600000000, 0.0000045400000000 ] - [ -0.0024519800000000, -0.0019991600000000, -0.0000045400000000 ] - [ -0.0111500400000000, 0.0015751000000000, -0.0006102800000000 ] - [ -0.0111500400000000, -0.0015751000000000, 0.0006102800000000 ] - [ -0.0048438500000000, -0.0031027200000000, 0.0037837700000000 ] - [ -0.0048438500000000, 0.0031027200000000, -0.0037837700000000 ] - [ 0.0614266800000000, -0.0240614600000000, 0.0564737300000000 ] - [ 0.0614266800000000, 0.0240614600000000, -0.0564737300000000 ] - [ 0.0025056000000000, 0.0024737800000000, -0.0005593500000000 ] - [ 0.0025056000000000, -0.0024737800000000, 0.0005593500000000 ] - [ -0.0010460800000000, -0.0051671900000000, 0.0062430400000000 ] - [ -0.0010460800000000, 0.0051671900000000, -0.0062430400000000 ]- atom: 15 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0031931700000000, 0.0089189000000000, 0.0063251300000000 ] - [ -0.0035433700000000, 0.0092241000000000, 0.0058606700000000 ] - [ -0.0001464200000000, 0.0002125800000000, -0.0006696100000000 ] - [ 0.0005349200000000, 0.0006034000000000, -0.0002846600000000 ] - [ -0.0001525500000000, -0.0006820100000000, 0.0010338400000000 ] - [ -0.0002269500000000, -0.0003133700000000, 0.0006581500000000 ] - [ -0.0006835800000000, -0.0009455600000000, -0.0078169000000000 ] - [ 0.0010518500000000, -0.0005912500000000, -0.0074664400000000 ] - [ 0.0000010800000000, 0.0034578400000000, -0.0005779600000000 ] - [ -0.0069805500000000, -0.0086431900000000, 0.0047096000000000 ] - [ 0.0000012100000000, 0.0016550600000000, -0.0001325900000000 ] - [ -0.0291303900000000, 0.0231334200000000, 0.0067688500000000 ] - [ 0.0289033300000000, 0.0230784100000000, 0.0068314400000000 ] - [ 0.0069775300000000, -0.0086246000000000, 0.0047062700000000 ] - [ 0.0053196000000000, -0.4661845900000000, 0.0000640400000000 ] - [ 0.0001968300000000, 0.0011149100000000, 0.0027517200000000 ] - [ 0.0000017500000000, -0.0113039200000000, -0.0057043700000000 ] - [ 0.0027444300000000, 0.0126938300000000, 0.0010460700000000 ] - [ -0.0027658400000000, 0.0127257900000000, 0.0010695900000000 ] - [ -0.0001825200000000, 0.0011450300000000, 0.0027723600000000 ] - [ 0.0000049100000000, 0.0001105700000000, 0.0020731300000000 ] - [ -0.0000005500000000, -0.0002040800000000, 0.0005327600000000 ] - [ 0.0001307900000000, 0.0005054400000000, -0.0001976500000000 ] - [ 0.0000006500000000, 0.0003756200000000, -0.0000660000000000 ] - [ -0.0003695900000000, -0.0008652300000000, -0.0000822900000000 ] - [ 0.0004949100000000, -0.0009915900000000, 0.0000502100000000 ] - [ -0.0002736700000000, 0.0007375200000000, 0.0005297900000000 ] - [ 0.0001423900000000, 0.0006068000000000, 0.0003961400000000 ] - [ -0.0007224500000000, -0.0011871900000000, -0.0008434800000000 ] - [ 0.0005784700000000, -0.0010452600000000, -0.0007069200000000 ] - [ 0.0047258500000000, -0.0119586500000000, -0.0076534400000000 ] - [ -0.0048077900000000, -0.0114431800000000, -0.0071656400000000 ] - [ 0.0387775900000000, 0.0647640000000000, 0.0545049200000000 ] - [ -0.0378203500000000, 0.0652258200000000, 0.0532371300000000 ] - [ -0.0001295100000000, -0.0016867000000000, -0.0013823300000000 ] - [ -0.0003580700000000, -0.0012155000000000, -0.0012702300000000 ] - [ 0.0016764500000000, -0.0006616600000000, -0.0027753800000000 ] - [ -0.0018003400000000, -0.0010989700000000, -0.0032220400000000 ] - [ 0.0000008000000000, -0.0005636900000000, -0.0005093000000000 ] - [ 0.0004867100000000, -0.0010359200000000, -0.0003909700000000 ] - [ 0.0034821500000000, 0.0046498300000000, 0.0018486700000000 ] - [ -0.0039232900000000, 0.0047523700000000, 0.0023321100000000 ] - [ -0.0094210800000000, 0.0046747200000000, -0.0023815100000000 ] - [ 0.0098866800000000, 0.0051705300000000, -0.0024985200000000 ] - [ -0.0009189800000000, -0.0025088800000000, -0.0007433100000000 ] - [ 0.0004548300000000, -0.0023828800000000, -0.0002896000000000 ] - [ 0.0034463900000000, -0.0100778100000000, 0.0038408800000000 ] - [ -0.0033477500000000, -0.0096495100000000, 0.0033823200000000 ] - [ -0.0000417000000000, -0.0042695400000000, 0.0008932100000000 ] - [ 0.0005206800000000, -0.0041316400000000, 0.0004408300000000 ] - [ 0.0819701200000000, 0.1492251300000000, -0.0522809100000000 ] - [ -0.0880807400000000, 0.1557467300000000, -0.0557205500000000 ] - [ 0.0003223400000000, 0.0050972900000000, -0.0031510000000000 ] - [ -0.0002003800000000, 0.0046607200000000, -0.0026762100000000 ]- atom: 15 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0049386100000000, 0.0046178200000000, -0.0009459500000000 ] - [ -0.0049386100000000, -0.0046178200000000, 0.0009459500000000 ] - [ 0.0029244900000000, 0.0010060200000000, 0.0000500100000000 ] - [ 0.0029244900000000, -0.0010060200000000, -0.0000500100000000 ] - [ 0.0025397000000000, -0.0004441600000000, 0.0013718900000000 ] - [ 0.0025397000000000, 0.0004441600000000, -0.0013718900000000 ] - [ -0.0045377800000000, -0.0013240900000000, -0.0050035000000000 ] - [ -0.0045377800000000, 0.0013240900000000, 0.0050035000000000 ] - [ -0.0065988900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0231663200000000, 0.0045477700000000, -0.0203966700000000 ] - [ 0.0050932100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0231815400000000, -0.0201339300000000, -0.0045831800000000 ] - [ 0.0231815400000000, 0.0201339300000000, 0.0045831800000000 ] - [ 0.0231663200000000, -0.0045477700000000, 0.0203966700000000 ] - [ -0.4389667600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0011263000000000, 0.0062933800000000, 0.0010398300000000 ] - [ 0.0239577300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0011430900000000, -0.0010511000000000, 0.0062909800000000 ] - [ 0.0011430900000000, 0.0010511000000000, -0.0062909800000000 ] - [ 0.0011263000000000, -0.0062933800000000, -0.0010398300000000 ] - [ -0.0002514100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002544900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001723800000000, 0.0001318800000000, -0.0002200100000000 ] - [ -0.0001723800000000, -0.0001318800000000, 0.0002200100000000 ] - [ 0.0004235500000000, -0.0001121200000000, -0.0001103900000000 ] - [ 0.0004235500000000, 0.0001121200000000, 0.0001103900000000 ] - [ 0.0002873800000000, 0.0000237600000000, 0.0002457700000000 ] - [ 0.0002873800000000, -0.0000237600000000, -0.0002457700000000 ] - [ -0.0003043000000000, 0.0000885100000000, -0.0000000900000000 ] - [ -0.0003043000000000, -0.0000885100000000, 0.0000000900000000 ] - [ -0.0009040000000000, 0.0045036500000000, 0.0059838300000000 ] - [ -0.0009040000000000, -0.0045036500000000, -0.0059838300000000 ] - [ 0.1011474800000000, 0.0397283300000000, 0.0878730500000000 ] - [ 0.1011474800000000, -0.0397283300000000, -0.0878730500000000 ] - [ 0.0023624300000000, 0.0029075400000000, 0.0006026500000000 ] - [ 0.0023624300000000, -0.0029075400000000, -0.0006026500000000 ] - [ -0.0043149800000000, 0.0031454200000000, 0.0037155800000000 ] - [ -0.0043149800000000, -0.0031454200000000, -0.0037155800000000 ] - [ -0.0028398000000000, -0.0023814500000000, -0.0004682900000000 ] - [ -0.0028398000000000, 0.0023814500000000, 0.0004682900000000 ] - [ -0.0129880700000000, -0.0009718100000000, -0.0020443600000000 ] - [ -0.0129880700000000, 0.0009718100000000, 0.0020443600000000 ] - [ -0.0125087100000000, 0.0016075600000000, -0.0008537100000000 ] - [ -0.0125087100000000, -0.0016075600000000, 0.0008537100000000 ] - [ -0.0033276200000000, 0.0003545500000000, -0.0028403300000000 ] - [ -0.0033276200000000, -0.0003545500000000, 0.0028403300000000 ] - [ -0.0042406300000000, 0.0032365500000000, -0.0026826500000000 ] - [ -0.0042406300000000, -0.0032365500000000, 0.0026826500000000 ] - [ 0.0028352900000000, -0.0007256000000000, 0.0033662700000000 ] - [ 0.0028352900000000, 0.0007256000000000, -0.0033662700000000 ] - [ 0.0992093600000000, 0.0837600700000000, -0.0381133600000000 ] - [ 0.0992093600000000, -0.0837600700000000, 0.0381133600000000 ] - [ -0.0007597500000000, 0.0064356800000000, -0.0049920700000000 ] - [ -0.0007597500000000, -0.0064356800000000, 0.0049920700000000 ]- atom: 21 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0010935800000000, 0.0029897200000000, -0.0029847400000000 ] - [ 0.0010935800000000, -0.0029897200000000, 0.0029847400000000 ] - [ 0.0015444600000000, -0.0034699900000000, -0.0034642100000000 ] - [ 0.0015444600000000, 0.0034699900000000, 0.0034642100000000 ] - [ 0.0000803300000000, -0.0000033300000000, 0.0000027300000000 ] - [ 0.0000803300000000, 0.0000033300000000, -0.0000027300000000 ] - [ 0.0004560200000000, -0.0003734100000000, -0.0003726000000000 ] - [ 0.0004560200000000, 0.0003734100000000, 0.0003726000000000 ] - [ -0.0000787800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001948600000000, 0.0017368300000000, -0.0000011700000000 ] - [ -0.0000714700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000885100000000, 0.0000014100000000, -0.0003630300000000 ] - [ 0.0000885100000000, -0.0000014100000000, 0.0003630300000000 ] - [ -0.0001948600000000, -0.0017368300000000, 0.0000011700000000 ] - [ -0.0002539100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002002500000000, -0.0000019800000000, 0.0020661900000000 ] - [ -0.0002482000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001146500000000, -0.0005292800000000, 0.0000006000000000 ] - [ 0.0001146500000000, 0.0005292800000000, -0.0000006000000000 ] - [ -0.0002002500000000, 0.0000019800000000, -0.0020661900000000 ] - [ -0.3018832700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000408300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000634800000000, 0.0000629600000000, -0.0000630300000000 ] - [ 0.0000634800000000, -0.0000629600000000, 0.0000630300000000 ] - [ 0.0739761500000000, 0.0484901000000000, -0.0484917500000000 ] - [ 0.0739761500000000, -0.0484901000000000, 0.0484917500000000 ] - [ -0.0000671600000000, 0.0000677100000000, 0.0000676800000000 ] - [ -0.0000671600000000, -0.0000677100000000, -0.0000676800000000 ] - [ 0.0731202200000000, 0.0465976100000000, 0.0465992700000000 ] - [ 0.0731202200000000, -0.0465976100000000, -0.0465992700000000 ] - [ 0.0001994800000000, -0.0003295900000000, -0.0002341900000000 ] - [ 0.0001994800000000, 0.0003295900000000, 0.0002341900000000 ] - [ 0.0005063000000000, 0.0006403100000000, 0.0004121300000000 ] - [ 0.0005063000000000, -0.0006403100000000, -0.0004121300000000 ] - [ -0.0000401200000000, -0.0001447700000000, 0.0007508000000000 ] - [ -0.0000401200000000, 0.0001447700000000, -0.0007508000000000 ] - [ 0.0000951500000000, -0.0003979900000000, 0.0012100800000000 ] - [ 0.0000951500000000, 0.0003979900000000, -0.0012100800000000 ] - [ 0.0004491200000000, 0.0002981200000000, -0.0008412200000000 ] - [ 0.0004491200000000, -0.0002981200000000, 0.0008412200000000 ] - [ 0.0000577700000000, -0.0007353700000000, -0.0000786600000000 ] - [ 0.0000577700000000, 0.0007353700000000, 0.0000786600000000 ] - [ 0.0001337100000000, -0.0004384800000000, -0.0001183400000000 ] - [ 0.0001337100000000, 0.0004384800000000, 0.0001183400000000 ] - [ -0.0004200000000000, 0.0001526500000000, -0.0000935700000000 ] - [ -0.0004200000000000, -0.0001526500000000, 0.0000935700000000 ] - [ 0.0002892400000000, -0.0001620100000000, 0.0002055400000000 ] - [ 0.0002892400000000, 0.0001620100000000, -0.0002055400000000 ] - [ 0.0000690100000000, -0.0002445200000000, 0.0003535600000000 ] - [ 0.0000690100000000, 0.0002445200000000, -0.0003535600000000 ] - [ -0.0003121300000000, -0.0000468600000000, -0.0002141500000000 ] - [ -0.0003121300000000, 0.0000468600000000, 0.0002141500000000 ] - [ 0.0001855700000000, 0.0008396400000000, 0.0007210100000000 ] - [ 0.0001855700000000, -0.0008396400000000, -0.0007210100000000 ]- atom: 23 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0004566600000000, -0.0003893400000000, 0.0003792000000000 ] - [ -0.0003265200000000, 0.0001790800000000, -0.0001575000000000 ] - [ 0.0000905200000000, -0.0000474700000000, -0.0000617200000000 ] - [ 0.0001010900000000, 0.0000472100000000, 0.0000502600000000 ] - [ -0.0000749600000000, -0.0013703100000000, 0.0013656600000000 ] - [ 0.0012463800000000, 0.0008439300000000, -0.0008286700000000 ] - [ 0.0006214900000000, -0.0002684400000000, -0.0006230900000000 ] - [ 0.0006287700000000, 0.0006108600000000, 0.0002749700000000 ] - [ -0.0002865700000000, -0.0005870600000000, -0.0001022100000000 ] - [ -0.0008002100000000, 0.0003050000000000, 0.0002029600000000 ] - [ 0.0002431300000000, -0.0003930900000000, -0.0001423000000000 ] - [ 0.0004035400000000, 0.0000188900000000, 0.0006698100000000 ] - [ 0.0005337200000000, 0.0000254200000000, -0.0000003800000000 ] - [ -0.0010179600000000, 0.0002014000000000, -0.0001076900000000 ] - [ -0.0002357900000000, 0.0000606700000000, 0.0006678300000000 ] - [ -0.0011226600000000, 0.0001512800000000, -0.0001325200000000 ] - [ 0.0003540500000000, 0.0002214200000000, 0.0004303700000000 ] - [ 0.0006811300000000, 0.0000236100000000, -0.0000418100000000 ] - [ 0.0004459900000000, -0.0007807300000000, -0.0000597500000000 ] - [ -0.0009268000000000, -0.0001685000000000, -0.0004510800000000 ] - [ -0.0000010600000000, -0.0000021600000000, 0.0000031200000000 ] - [ 0.0732277000000000, 0.0466335200000000, -0.0466335000000000 ] - [ -0.0810672300000000, -0.0523212700000000, 0.0523226900000000 ] - [ -0.0076812800000000, -0.0065612200000000, 0.0065628200000000 ] - [ 0.0000955000000000, 0.0000855200000000, -0.0000837600000000 ] - [ 0.0000825600000000, -0.0000606500000000, 0.0000613200000000 ] - [ 0.0063359400000000, 0.0065992800000000, -0.0055735600000000 ] - [ 0.0063337700000000, 0.0055744700000000, -0.0065979100000000 ] - [ -0.0000497800000000, -0.0000520100000000, -0.0000600400000000 ] - [ -0.0000497300000000, 0.0000618200000000, 0.0000538600000000 ] - [ -0.0002587800000000, 0.0002383800000000, -0.0005549900000000 ] - [ -0.0002609700000000, 0.0001378800000000, 0.0003060900000000 ] - [ 0.0007529700000000, -0.0001340600000000, -0.0001831000000000 ] - [ 0.0005254400000000, -0.0000056900000000, -0.0005081800000000 ] - [ 0.0001015500000000, 0.0000120400000000, -0.0000010600000000 ] - [ 0.0004327100000000, 0.0005196100000000, 0.0001414000000000 ] - [ 0.0006985600000000, 0.0004236300000000, 0.0001862200000000 ] - [ 0.0004893000000000, -0.0004400200000000, -0.0001105000000000 ] - [ 0.0005473600000000, 0.0001473800000000, 0.0000454000000000 ] - [ 0.0006191100000000, 0.0000788100000000, 0.0001165900000000 ] - [ 0.0000013800000000, -0.0001224100000000, -0.0006537300000000 ] - [ -0.0000359200000000, -0.0000424400000000, 0.0003619200000000 ] - [ -0.0000352600000000, -0.0001346500000000, -0.0002170600000000 ] - [ -0.0001693300000000, 0.0000362900000000, -0.0003458300000000 ] - [ -0.0005690800000000, 0.0001982800000000, -0.0003773000000000 ] - [ -0.0006051200000000, 0.0003456000000000, 0.0003726000000000 ] - [ -0.0001933300000000, -0.0003905100000000, 0.0000436700000000 ] - [ -0.0001889700000000, 0.0005333600000000, -0.0001404700000000 ] - [ 0.0001391900000000, 0.0001895800000000, 0.0002581600000000 ] - [ 0.0000779900000000, 0.0003903000000000, 0.0000415200000000 ] - [ -0.0002952200000000, -0.0004461500000000, -0.0004207200000000 ] - [ -0.0003365900000000, 0.0002462000000000, -0.0001945700000000 ] - [ 0.0006076900000000, -0.0000384500000000, -0.0000017100000000 ] - [ 0.0006272400000000, -0.0003840900000000, 0.0004482600000000 ]- atom: 23 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000696800000000, -0.0000017500000000, 0.0000108000000000 ] - [ -0.0000556400000000, 0.0002021000000000, -0.0002201300000000 ] - [ 0.0002910200000000, -0.0003369100000000, -0.0003223500000000 ] - [ 0.0002833000000000, 0.0003385200000000, 0.0003345400000000 ] - [ -0.0003281300000000, 0.0009831700000000, -0.0009811700000000 ] - [ -0.0016904600000000, -0.0004276000000000, 0.0004127500000000 ] - [ -0.0002241700000000, -0.0001240600000000, 0.0002253300000000 ] - [ -0.0002271900000000, -0.0002110800000000, 0.0001153900000000 ] - [ 0.0002856400000000, 0.0005762300000000, 0.0000937200000000 ] - [ 0.0008117900000000, -0.0003100100000000, -0.0002190700000000 ] - [ -0.0002417600000000, 0.0003792100000000, 0.0001423200000000 ] - [ -0.0004090500000000, -0.0000275800000000, -0.0006471000000000 ] - [ -0.0005051000000000, -0.0000256700000000, -0.0000006600000000 ] - [ 0.0009952400000000, -0.0001811700000000, 0.0001149300000000 ] - [ 0.0002421400000000, -0.0000699600000000, -0.0006333100000000 ] - [ 0.0011090500000000, -0.0001569700000000, 0.0001346300000000 ] - [ -0.0003539800000000, -0.0001953600000000, -0.0004354900000000 ] - [ -0.0006616000000000, -0.0000100400000000, 0.0000437500000000 ] - [ -0.0004344700000000, 0.0007710900000000, 0.0000719700000000 ] - [ 0.0009321500000000, 0.0001896300000000, 0.0004739800000000 ] - [ 0.0000027000000000, 0.0000022800000000, -0.0000014400000000 ] - [ -0.0738708100000000, -0.0484514000000000, 0.0484542000000000 ] - [ 0.0818654500000000, 0.0542478900000000, -0.0542465100000000 ] - [ 0.0078900600000000, 0.0065513000000000, -0.0065504000000000 ] - [ 0.0000397000000000, 0.0000485900000000, -0.0000481900000000 ] - [ 0.0000516100000000, -0.0000712700000000, 0.0000730500000000 ] - [ -0.0064979500000000, -0.0065150200000000, 0.0057803300000000 ] - [ -0.0064962100000000, -0.0057794000000000, 0.0065157400000000 ] - [ -0.0000817400000000, -0.0000806100000000, -0.0000714300000000 ] - [ -0.0000817000000000, 0.0000720200000000, 0.0000807500000000 ] - [ 0.0001508200000000, -0.0007248200000000, 0.0000934200000000 ] - [ 0.0001264800000000, 0.0003420100000000, 0.0001491800000000 ] - [ -0.0002858800000000, 0.0000139100000000, 0.0006537100000000 ] - [ -0.0000662400000000, 0.0001080200000000, 0.0000151800000000 ] - [ -0.0005992400000000, -0.0004708600000000, -0.0000952400000000 ] - [ -0.0009130800000000, -0.0000462200000000, -0.0000304000000000 ] - [ -0.0008443700000000, 0.0000348500000000, 0.0002850700000000 ] - [ -0.0005944000000000, -0.0000198900000000, -0.0003714300000000 ] - [ -0.0000523300000000, 0.0003162500000000, -0.0001626400000000 ] - [ -0.0001074300000000, -0.0005436600000000, -0.0000243600000000 ] - [ -0.0004547400000000, 0.0000032900000000, 0.0001766900000000 ] - [ -0.0004166300000000, 0.0001346100000000, 0.0001397100000000 ] - [ 0.0005020400000000, -0.0003620200000000, 0.0003129600000000 ] - [ 0.0006281200000000, 0.0004376100000000, 0.0002208900000000 ] - [ 0.0000844600000000, -0.0003008100000000, -0.0000807200000000 ] - [ 0.0001261700000000, -0.0002255700000000, 0.0000923000000000 ] - [ 0.0002808700000000, -0.0001111200000000, 0.0004172800000000 ] - [ 0.0002871900000000, -0.0000331800000000, -0.0003174600000000 ] - [ 0.0003361700000000, -0.0003069000000000, 0.0002057400000000 ] - [ 0.0004038700000000, -0.0002702400000000, -0.0004951100000000 ] - [ -0.0001656600000000, -0.0000300000000000, 0.0002834000000000 ] - [ -0.0001283300000000, 0.0002509100000000, 0.0002845900000000 ] - [ -0.0005094700000000, 0.0004947400000000, -0.0004979500000000 ] - [ -0.0004979600000000, -0.0000770700000000, 0.0000442500000000 ]- atom: 31 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0101803100000000, -0.0012504200000000, 0.0009079100000000 ] - [ -0.0001399200000000, -0.0002383800000000, 0.0003227300000000 ] - [ -0.0011470700000000, 0.0000777300000000, -0.0004307000000000 ] - [ -0.0016232800000000, 0.0005936300000000, -0.0002532500000000 ] - [ -0.0001578900000000, 0.0000041500000000, 0.0000496100000000 ] - [ -0.0014109700000000, -0.0026197800000000, 0.0020586600000000 ] - [ 0.0008620500000000, -0.0005841700000000, -0.0000696000000000 ] - [ 0.0007625600000000, 0.0001419700000000, 0.0005736000000000 ] - [ -0.0010854800000000, -0.0001581300000000, -0.0043846700000000 ] - [ -0.0017954900000000, -0.0001700900000000, -0.0000581600000000 ] - [ -0.0048660300000000, 0.0018233200000000, 0.0048038700000000 ] - [ 0.0357629000000000, 0.0243695000000000, 0.0334792000000000 ] - [ 0.0043707900000000, 0.0016368600000000, -0.0033003500000000 ] - [ -0.0030840600000000, 0.0010499200000000, -0.0005032600000000 ] - [ -0.0008132100000000, 0.0047530400000000, 0.0002873100000000 ] - [ -0.0041982900000000, 0.0006612300000000, -0.0013249100000000 ] - [ -0.0042692500000000, -0.0033848300000000, -0.0017428500000000 ] - [ 0.0047150200000000, 0.0024460600000000, -0.0009253800000000 ] - [ 0.0652318300000000, -0.0535162400000000, -0.0385645600000000 ] - [ -0.0024429600000000, 0.0004208600000000, 0.0004581200000000 ] - [ 0.0002478900000000, 0.0007956900000000, -0.0006881600000000 ] - [ 0.0001428900000000, 0.0001986600000000, -0.0001675900000000 ] - [ -0.0001374200000000, -0.0000192400000000, 0.0000073200000000 ] - [ -0.0001260000000000, 0.0000055800000000, 0.0000039300000000 ] - [ 0.0008409000000000, 0.0003179900000000, -0.0003312200000000 ] - [ 0.0006115800000000, -0.0003128600000000, 0.0003065900000000 ] - [ -0.0003030400000000, 0.0001147400000000, 0.0001563600000000 ] - [ -0.0003020600000000, -0.0001693000000000, -0.0001226000000000 ] - [ 0.0004930200000000, 0.0002654100000000, 0.0002179500000000 ] - [ 0.0004991200000000, -0.0002198000000000, -0.0002866200000000 ] - [ -0.1157733800000000, 0.0386966300000000, 0.0079200500000000 ] - [ -0.0022658100000000, 0.0001973300000000, 0.0001600500000000 ] - [ 0.0020440200000000, -0.0029639500000000, 0.0001276700000000 ] - [ 0.0013252000000000, -0.0006310700000000, -0.0009717900000000 ] - [ 0.0010687700000000, 0.0004048900000000, 0.0002912000000000 ] - [ 0.0024541000000000, -0.0003089800000000, 0.0029570600000000 ] - [ 0.0006924700000000, 0.0001171500000000, 0.0001299700000000 ] - [ 0.0017207600000000, -0.0003504600000000, -0.0001614700000000 ] - [ 0.0032721600000000, 0.0013130800000000, -0.0006604000000000 ] - [ 0.0029159800000000, -0.0018832200000000, -0.0006387200000000 ] - [ 0.0019599700000000, 0.0002822800000000, 0.0011740100000000 ] - [ 0.0022347600000000, 0.0006484000000000, -0.0005028000000000 ] - [ 0.0001326800000000, 0.0006143300000000, 0.0013505000000000 ] - [ 0.0057588300000000, 0.0110958400000000, 0.0048257600000000 ] - [ -0.0009100800000000, -0.0012826000000000, -0.0018499100000000 ] - [ 0.0107987600000000, -0.0096860100000000, -0.0203564300000000 ] - [ -0.0026788900000000, -0.0010421500000000, 0.0073092900000000 ] - [ -0.0031003700000000, -0.0124620600000000, -0.0000865000000000 ] - [ -0.0041906900000000, 0.0097348700000000, 0.0110088400000000 ] - [ -0.0020659600000000, -0.0002263200000000, 0.0013660200000000 ] - [ -0.0024161800000000, -0.0021919500000000, 0.0003798500000000 ] - [ -0.0018869700000000, -0.0064631100000000, -0.0048729100000000 ] - [ 0.0010365500000000, -0.0000874000000000, 0.0001292300000000 ] - [ 0.0010548700000000, -0.0005585800000000, 0.0004921200000000 ]- atom: 31 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0096293800000000, 0.0007304400000000, -0.0004359500000000 ] - [ -0.0002435400000000, 0.0006184400000000, -0.0006990200000000 ] - [ 0.0015261300000000, -0.0004594700000000, 0.0000526100000000 ] - [ 0.0020014500000000, -0.0002129500000000, 0.0006353400000000 ] - [ -0.0002311300000000, -0.0003862300000000, 0.0003319600000000 ] - [ 0.0010185800000000, 0.0030083100000000, -0.0024482000000000 ] - [ -0.0004781400000000, 0.0002108900000000, -0.0003155500000000 ] - [ -0.0003754800000000, 0.0002437300000000, -0.0001941200000000 ] - [ 0.0011174300000000, 0.0001281000000000, 0.0044091700000000 ] - [ 0.0018110200000000, 0.0001664200000000, 0.0000497000000000 ] - [ 0.0048659100000000, -0.0018379900000000, -0.0047972100000000 ] - [ -0.0353503200000000, -0.0246977000000000, -0.0338518000000000 ] - [ -0.0043404300000000, -0.0016156300000000, 0.0032737700000000 ] - [ 0.0030790600000000, -0.0010221900000000, 0.0004983900000000 ] - [ 0.0008347400000000, -0.0047686300000000, -0.0002532800000000 ] - [ 0.0042007800000000, -0.0006611800000000, 0.0013192000000000 ] - [ 0.0042749700000000, 0.0034132200000000, 0.0017422300000000 ] - [ -0.0046975300000000, -0.0024207200000000, 0.0009157000000000 ] - [ -0.0647642500000000, 0.0544509000000000, 0.0392820000000000 ] - [ 0.0024590400000000, -0.0004070100000000, -0.0004341900000000 ] - [ -0.0002437500000000, -0.0007942000000000, 0.0006883300000000 ] - [ -0.0001433600000000, -0.0001983100000000, 0.0001693500000000 ] - [ 0.0002723900000000, 0.0001541400000000, -0.0001408400000000 ] - [ 0.0002605400000000, -0.0001367100000000, 0.0001289400000000 ] - [ -0.0007023900000000, -0.0001817200000000, 0.0001963900000000 ] - [ -0.0004767700000000, 0.0001817800000000, -0.0001735000000000 ] - [ 0.0001716700000000, 0.0000180300000000, -0.0000234200000000 ] - [ 0.0001701400000000, 0.0000372100000000, -0.0000097500000000 ] - [ -0.0006247300000000, -0.0003966000000000, -0.0003500300000000 ] - [ -0.0006308300000000, 0.0003538000000000, 0.0004192500000000 ] - [ 0.1139245800000000, -0.0396897200000000, -0.0089523500000000 ] - [ 0.0021298200000000, 0.0002742800000000, 0.0003018200000000 ] - [ -0.0015886600000000, 0.0028294200000000, 0.0003477500000000 ] - [ -0.0008693500000000, 0.0007380500000000, 0.0004805500000000 ] - [ -0.0015727500000000, -0.0008661000000000, -0.0003991600000000 ] - [ -0.0029463400000000, 0.0007796600000000, -0.0028308900000000 ] - [ -0.0008391900000000, 0.0003394200000000, 0.0003365300000000 ] - [ -0.0018400200000000, -0.0001097900000000, -0.0003129800000000 ] - [ -0.0027860900000000, -0.0008515500000000, 0.0005459700000000 ] - [ -0.0024148400000000, 0.0014256400000000, 0.0007359300000000 ] - [ -0.0024168300000000, -0.0004072600000000, -0.0016545200000000 ] - [ -0.0026937100000000, -0.0005570400000000, 0.0010020900000000 ] - [ 0.0003349100000000, -0.0011235500000000, -0.0012510300000000 ] - [ -0.0053323400000000, -0.0107207700000000, -0.0049936700000000 ] - [ 0.0004272700000000, 0.0011823300000000, 0.0014036800000000 ] - [ -0.0113737500000000, 0.0099011800000000, 0.0210810200000000 ] - [ 0.0027959100000000, 0.0005430400000000, -0.0068565900000000 ] - [ 0.0032618500000000, 0.0130025300000000, -0.0003723400000000 ] - [ 0.0046376100000000, -0.0098638200000000, -0.0105720600000000 ] - [ 0.0025478700000000, 0.0003493600000000, -0.0018303000000000 ] - [ 0.0019549800000000, 0.0017155400000000, -0.0005091000000000 ] - [ 0.0014167100000000, 0.0069492700000000, 0.0049503000000000 ] - [ -0.0009530800000000, 0.0005463200000000, -0.0006289300000000 ] - [ -0.0009364000000000, 0.0000953700000000, -0.0000072200000000 ]- atom: 31 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005088700000000, 0.0041985500000000, 0.0012853500000000 ] - [ -0.0006626300000000, -0.0005912500000000, -0.0002962000000000 ] - [ -0.0002731600000000, 0.0009147600000000, -0.0008562200000000 ] - [ 0.0026582900000000, -0.0006877200000000, 0.0004564900000000 ] - [ -0.0001258400000000, -0.0011535900000000, -0.0000427200000000 ] - [ -0.0033960300000000, 0.0004596400000000, 0.0032817600000000 ] - [ -0.0007238900000000, -0.0037969400000000, -0.0001534200000000 ] - [ 0.0004041100000000, 0.0010376600000000, -0.0013406200000000 ] - [ -0.0064998800000000, 0.0055710700000000, -0.0069610000000000 ] - [ 0.0005880800000000, -0.0007144500000000, -0.0022428400000000 ] - [ 0.0028469000000000, -0.0003550000000000, -0.0035346100000000 ] - [ 0.0232192600000000, 0.0611750400000000, 0.0547691500000000 ] - [ -0.0036995100000000, -0.0109141300000000, 0.0098444500000000 ] - [ 0.0009549900000000, -0.0015911300000000, 0.0027117000000000 ] - [ 0.0047328100000000, -0.0116980800000000, 0.0029235600000000 ] - [ 0.0002795800000000, 0.0025939200000000, 0.0001103000000000 ] - [ -0.0034759300000000, -0.0098534000000000, -0.0029944900000000 ] - [ 0.0021111700000000, 0.0049702900000000, -0.0018401600000000 ] - [ -0.0557133300000000, 0.1554190500000000, 0.0887092500000000 ] - [ -0.0006867900000000, -0.0030770500000000, -0.0002239900000000 ] - [ -0.0000839700000000, 0.0002050700000000, 0.0001691400000000 ] - [ -0.0009650800000000, -0.0001738500000000, 0.0001991700000000 ] - [ 0.0005481900000000, 0.0007405700000000, -0.0004841900000000 ] - [ 0.0001681400000000, 0.0002987200000000, -0.0003480600000000 ] - [ 0.0001152300000000, -0.0002609600000000, -0.0001792600000000 ] - [ 0.0001960200000000, -0.0001642800000000, 0.0000685200000000 ] - [ 0.0000745000000000, 0.0004177100000000, -0.0000438600000000 ] - [ 0.0002175000000000, 0.0002346300000000, 0.0001960500000000 ] - [ -0.0003138800000000, -0.0002295400000000, -0.0002668700000000 ] - [ 0.0001364100000000, -0.0002985800000000, -0.0001410600000000 ] - [ 0.0416335800000000, -0.2637979400000000, -0.1953738100000000 ] - [ -0.0000269300000000, 0.0003820000000000, -0.0024754900000000 ] - [ -0.0025454400000000, 0.0026431600000000, -0.0010974500000000 ] - [ -0.0015972500000000, 0.0027141500000000, 0.0008230100000000 ] - [ 0.0020800000000000, 0.0009544900000000, 0.0013624000000000 ] - [ 0.0010971800000000, -0.0026554000000000, -0.0000532800000000 ] - [ 0.0000316200000000, 0.0018306600000000, 0.0014906900000000 ] - [ 0.0000180300000000, -0.0010507200000000, -0.0013480900000000 ] - [ -0.0009274800000000, -0.0012298000000000, 0.0006915600000000 ] - [ -0.0008123900000000, 0.0008697300000000, 0.0007749600000000 ] - [ 0.0014853000000000, 0.0012653500000000, 0.0020725500000000 ] - [ 0.0006103200000000, 0.0030783700000000, -0.0009241700000000 ] - [ -0.0011602100000000, 0.0056398100000000, -0.0008308800000000 ] - [ 0.0145208400000000, 0.0131447300000000, 0.0066122800000000 ] - [ -0.0005799500000000, -0.0007345100000000, 0.0015067600000000 ] - [ -0.0073403100000000, -0.0044117900000000, 0.0070584100000000 ] - [ 0.0008516500000000, -0.0068426100000000, 0.0039639900000000 ] - [ -0.0128258600000000, 0.0261311600000000, -0.0011122700000000 ] - [ 0.0074256200000000, 0.0110859300000000, 0.0225938500000000 ] - [ -0.0001768600000000, -0.0022518300000000, 0.0026309800000000 ] - [ 0.0024484700000000, 0.0063916800000000, -0.0020237000000000 ] - [ -0.0063093100000000, 0.0131393000000000, 0.0108868100000000 ] - [ 0.0002974000000000, 0.0021637600000000, -0.0013290200000000 ] - [ -0.0003204000000000, -0.0011364200000000, 0.0013245400000000 ]- atom: 31 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001029600000000, -0.0045722500000000, -0.0009009100000000 ] - [ 0.0002742700000000, 0.0009858700000000, -0.0000870600000000 ] - [ 0.0006505600000000, -0.0013045600000000, 0.0004710200000000 ] - [ -0.0022651100000000, 0.0010817700000000, -0.0000785900000000 ] - [ -0.0002646800000000, 0.0007733500000000, 0.0004304600000000 ] - [ 0.0030160800000000, -0.0001010000000000, -0.0036681200000000 ] - [ 0.0011014300000000, 0.0034105000000000, -0.0002388000000000 ] - [ -0.0000116700000000, -0.0006537500000000, 0.0017261400000000 ] - [ 0.0064852600000000, -0.0055381300000000, 0.0069478900000000 ] - [ -0.0005771600000000, 0.0007042500000000, 0.0022410100000000 ] - [ -0.0028710500000000, 0.0003582300000000, 0.0035547700000000 ] - [ -0.0243461700000000, -0.0622801600000000, -0.0574095100000000 ] - [ 0.0037024800000000, 0.0109039700000000, -0.0097841900000000 ] - [ -0.0009599800000000, 0.0016078300000000, -0.0027244100000000 ] - [ -0.0047528000000000, 0.0116937300000000, -0.0028919500000000 ] - [ -0.0002754500000000, -0.0026111600000000, -0.0001087500000000 ] - [ 0.0034841300000000, 0.0098686000000000, 0.0029971300000000 ] - [ -0.0020580100000000, -0.0048812300000000, 0.0018109900000000 ] - [ 0.0521012700000000, -0.1495528500000000, -0.0829914000000000 ] - [ 0.0006880600000000, 0.0030972600000000, 0.0002522300000000 ] - [ 0.0000843600000000, -0.0002036700000000, -0.0001653100000000 ] - [ 0.0009678000000000, 0.0001762100000000, -0.0001950100000000 ] - [ -0.0004149100000000, -0.0006053000000000, 0.0003524100000000 ] - [ -0.0000348100000000, -0.0004275800000000, 0.0004833300000000 ] - [ 0.0000168200000000, 0.0003947600000000, 0.0000486700000000 ] - [ -0.0000627800000000, 0.0000335900000000, 0.0000650300000000 ] - [ -0.0002067300000000, -0.0002813700000000, 0.0001802200000000 ] - [ -0.0003481600000000, -0.0003636900000000, -0.0003273500000000 ] - [ 0.0001812300000000, 0.0000965600000000, 0.0001351200000000 ] - [ -0.0002671000000000, 0.0004333100000000, 0.0002754400000000 ] - [ -0.0367869500000000, 0.2581102900000000, 0.1917075500000000 ] - [ -0.0001122600000000, 0.0000632600000000, 0.0029155200000000 ] - [ 0.0030192200000000, -0.0027620700000000, 0.0015823000000000 ] - [ 0.0020691500000000, -0.0026094400000000, -0.0013187000000000 ] - [ -0.0025633900000000, -0.0014166500000000, -0.0014577400000000 ] - [ -0.0015910700000000, 0.0031196700000000, 0.0001558100000000 ] - [ -0.0001767000000000, -0.0013724800000000, -0.0010260500000000 ] - [ -0.0001358700000000, 0.0006029700000000, 0.0008760500000000 ] - [ 0.0014226400000000, 0.0017018900000000, -0.0008140600000000 ] - [ 0.0013297400000000, -0.0013467100000000, -0.0006754600000000 ] - [ -0.0019504900000000, -0.0013776100000000, -0.0025647600000000 ] - [ -0.0010764600000000, -0.0029778700000000, 0.0014259900000000 ] - [ 0.0016192400000000, -0.0061252600000000, 0.0009137700000000 ] - [ -0.0141761300000000, -0.0126956400000000, -0.0067984200000000 ] - [ 0.0000897900000000, 0.0006139000000000, -0.0019665500000000 ] - [ 0.0069412300000000, 0.0044212900000000, -0.0066846600000000 ] - [ -0.0007263800000000, 0.0063503200000000, -0.0033855200000000 ] - [ 0.0126478800000000, -0.0252402400000000, 0.0006806600000000 ] - [ -0.0068630300000000, -0.0110870400000000, -0.0218352000000000 ] - [ 0.0006471600000000, 0.0023574400000000, -0.0030689800000000 ] - [ -0.0028917500000000, -0.0068572900000000, 0.0018835800000000 ] - [ 0.0058860400000000, -0.0127002800000000, -0.0109335500000000 ] - [ -0.0002046600000000, -0.0017006100000000, 0.0008325100000000 ] - [ 0.0004429300000000, 0.0006850600000000, -0.0008445800000000 ]- atom: 31 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0010862900000000, 0.0007725100000000, 0.0045819800000000 ] - [ 0.0003893200000000, 0.0002987800000000, -0.0011554500000000 ] - [ -0.0015710700000000, -0.0000885500000000, -0.0011692100000000 ] - [ 0.0007609800000000, -0.0006038000000000, 0.0015542100000000 ] - [ -0.0003011900000000, -0.0003084900000000, -0.0008407400000000 ] - [ 0.0019327800000000, 0.0033282900000000, 0.0007927500000000 ] - [ -0.0001231000000000, -0.0023195000000000, 0.0008982000000000 ] - [ 0.0007601300000000, 0.0001193000000000, -0.0026531300000000 ] - [ -0.0054001200000000, 0.0031060500000000, -0.0104505800000000 ] - [ 0.0005618400000000, -0.0001641300000000, -0.0026887300000000 ] - [ 0.0035437000000000, -0.0025398200000000, -0.0091164300000000 ] - [ 0.0324030900000000, 0.0556050500000000, 0.0932703800000000 ] - [ -0.0015261500000000, -0.0003406100000000, 0.0034171100000000 ] - [ 0.0001182200000000, -0.0001564700000000, 0.0027437900000000 ] - [ 0.0062019300000000, -0.0074002900000000, 0.0048717200000000 ] - [ -0.0006639600000000, 0.0031417400000000, -0.0014504100000000 ] - [ -0.0029224200000000, -0.0035985400000000, -0.0008878700000000 ] - [ 0.0037025300000000, 0.0096284700000000, -0.0127367800000000 ] - [ -0.0391867700000000, 0.0868968700000000, 0.1009148600000000 ] - [ -0.0005156700000000, -0.0026101000000000, -0.0007830700000000 ] - [ -0.0000140000000000, 0.0000756800000000, 0.0002824100000000 ] - [ 0.0006186500000000, 0.0001304800000000, -0.0000884800000000 ] - [ -0.0002582400000000, -0.0002166300000000, 0.0004542100000000 ] - [ -0.0000126000000000, -0.0003766400000000, 0.0002936500000000 ] - [ -0.0001276400000000, -0.0000817400000000, -0.0003337300000000 ] - [ -0.0001435100000000, -0.0000389700000000, -0.0000371300000000 ] - [ -0.0002516300000000, 0.0003072700000000, 0.0002557300000000 ] - [ -0.0001542700000000, -0.0001511900000000, 0.0002300200000000 ] - [ -0.0003314300000000, -0.0003335700000000, -0.0004638600000000 ] - [ 0.0000875200000000, -0.0000735100000000, 0.0000028900000000 ] - [ 0.0104494700000000, -0.1938729600000000, -0.2375741900000000 ] - [ 0.0000057800000000, -0.0024429900000000, 0.0018891300000000 ] - [ -0.0016705100000000, 0.0004868100000000, -0.0026421100000000 ] - [ -0.0020591700000000, 0.0017036600000000, 0.0008658400000000 ] - [ 0.0014771000000000, 0.0007731200000000, 0.0021363100000000 ] - [ 0.0025417800000000, -0.0016711300000000, 0.0018680100000000 ] - [ 0.0000401400000000, 0.0014928600000000, 0.0018370900000000 ] - [ -0.0001767700000000, -0.0013825200000000, -0.0010702800000000 ] - [ -0.0006020800000000, -0.0009521600000000, 0.0024052200000000 ] - [ -0.0015829400000000, 0.0020685000000000, 0.0011408000000000 ] - [ 0.0007777700000000, 0.0005776300000000, 0.0009496000000000 ] - [ 0.0009565300000000, 0.0011238700000000, -0.0012153100000000 ] - [ 0.0006239600000000, 0.0011369100000000, -0.0000471000000000 ] - [ 0.0062944200000000, 0.0063527500000000, -0.0016859200000000 ] - [ 0.0014895500000000, -0.0016697500000000, 0.0059586900000000 ] - [ -0.0225875500000000, 0.0109016100000000, 0.0168673900000000 ] - [ 0.0070552300000000, -0.0039261400000000, 0.0202736900000000 ] - [ -0.0000607300000000, 0.0010545200000000, -0.0092699100000000 ] - [ 0.0071571300000000, 0.0208193200000000, 0.0168875500000000 ] - [ -0.0026028400000000, -0.0015329000000000, 0.0063815800000000 ] - [ -0.0000401600000000, 0.0024216900000000, -0.0022422700000000 ] - [ -0.0062635100000000, 0.0145287000000000, 0.0055650100000000 ] - [ 0.0003715900000000, 0.0014718700000000, -0.0011631500000000 ] - [ -0.0002574100000000, -0.0014712300000000, 0.0021760800000000 ]- atom: 31 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0015083100000000, -0.0011579500000000, -0.0042231600000000 ] - [ -0.0007773100000000, 0.0000828400000000, 0.0007687100000000 ] - [ 0.0019606100000000, -0.0002914600000000, 0.0007806200000000 ] - [ -0.0003895000000000, 0.0009874800000000, -0.0011652700000000 ] - [ -0.0000831200000000, -0.0000750200000000, 0.0012170400000000 ] - [ -0.0023219500000000, -0.0029468200000000, -0.0011573500000000 ] - [ 0.0005104100000000, 0.0019393800000000, -0.0012750600000000 ] - [ -0.0003799000000000, 0.0002723800000000, 0.0030388100000000 ] - [ 0.0053821200000000, -0.0031112300000000, 0.0104512300000000 ] - [ -0.0005543300000000, 0.0001574500000000, 0.0026756300000000 ] - [ -0.0035481500000000, 0.0025276500000000, 0.0091279200000000 ] - [ -0.0345405800000000, -0.0593802000000000, -0.0969526400000000 ] - [ 0.0015886800000000, 0.0003726700000000, -0.0035071800000000 ] - [ -0.0001272100000000, 0.0001795200000000, -0.0027367900000000 ] - [ -0.0062154900000000, 0.0074174800000000, -0.0048824900000000 ] - [ 0.0006709700000000, -0.0031351600000000, 0.0014550500000000 ] - [ 0.0029083600000000, 0.0036199700000000, 0.0008713100000000 ] - [ -0.0036998400000000, -0.0096799300000000, 0.0127683100000000 ] - [ 0.0374323300000000, -0.0830919900000000, -0.0994356200000000 ] - [ 0.0005215700000000, 0.0026129000000000, 0.0008119900000000 ] - [ 0.0000149000000000, -0.0000780900000000, -0.0002829200000000 ] - [ -0.0006164700000000, -0.0001306700000000, 0.0000891700000000 ] - [ 0.0003915600000000, 0.0003496500000000, -0.0005864300000000 ] - [ 0.0001456100000000, 0.0002454400000000, -0.0001632300000000 ] - [ 0.0002611300000000, 0.0002155400000000, 0.0002025000000000 ] - [ 0.0002775500000000, -0.0000920400000000, 0.0001707500000000 ] - [ 0.0001214000000000, -0.0001747100000000, -0.0001252900000000 ] - [ 0.0000221600000000, 0.0000176500000000, -0.0003639100000000 ] - [ 0.0002018100000000, 0.0002026400000000, 0.0003328600000000 ] - [ -0.0002197800000000, 0.0002076700000000, 0.0001318100000000 ] - [ -0.0063968600000000, 0.1931855700000000, 0.2395221500000000 ] - [ -0.0001459500000000, 0.0029425700000000, -0.0014137700000000 ] - [ 0.0021313300000000, -0.0006042600000000, 0.0031315400000000 ] - [ 0.0025290500000000, -0.0016066400000000, -0.0013540200000000 ] - [ -0.0019610400000000, -0.0012289700000000, -0.0022366800000000 ] - [ -0.0030243900000000, 0.0021304600000000, -0.0017663100000000 ] - [ -0.0001807400000000, -0.0010318900000000, -0.0013668000000000 ] - [ 0.0000598000000000, 0.0009205100000000, 0.0005847100000000 ] - [ 0.0010832100000000, 0.0014096800000000, -0.0025248200000000 ] - [ 0.0020824100000000, -0.0025197500000000, -0.0010497700000000 ] - [ -0.0012233700000000, -0.0007001900000000, -0.0014183700000000 ] - [ -0.0014059600000000, -0.0010361800000000, 0.0017133500000000 ] - [ -0.0001587100000000, -0.0016405000000000, 0.0001598300000000 ] - [ -0.0058166000000000, -0.0058421400000000, 0.0016161300000000 ] - [ -0.0019868800000000, 0.0015888600000000, -0.0064317200000000 ] - [ 0.0218470600000000, -0.0106694800000000, -0.0163424600000000 ] - [ -0.0071064600000000, 0.0034265700000000, -0.0200395600000000 ] - [ 0.0002272700000000, -0.0007375000000000, 0.0087920800000000 ] - [ -0.0065928100000000, -0.0206241500000000, -0.0163213800000000 ] - [ 0.0031007900000000, 0.0016579800000000, -0.0068503900000000 ] - [ -0.0004305700000000, -0.0029172400000000, 0.0021257300000000 ] - [ 0.0058483300000000, -0.0141680900000000, -0.0055269200000000 ] - [ -0.0002857500000000, -0.0010061100000000, 0.0006529600000000 ] - [ 0.0003775900000000, 0.0010078500000000, -0.0016918800000000 ]