# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a1f69d14-ce54-49df-90b0-ab7b40932eb0/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 BaTaF7 / Pa-3 (205) / materials id 559835](https://mdr.nims.go.jp/datasets/bf184057-654f-492b-9d13-584c5b7d07f1) ## 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: "Pa-3" number: 205 Hall_symbol: "-P 2ac 2ab 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.907673020000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.907673020000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.907673020000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ta # 9 coordinates: [ 0.723611180000000, 0.723611180000000, 0.723611180000000 ] mass: 180.947880 - symbol: Ta # 10 coordinates: [ 0.776388820000000, 0.276388820000000, 0.223611180000000 ] mass: 180.947880 - symbol: Ta # 11 coordinates: [ 0.223611180000000, 0.723611180000000, 0.776388820000000 ] mass: 180.947880 - symbol: Ta # 12 coordinates: [ 0.276388820000000, 0.223611180000000, 0.776388820000000 ] mass: 180.947880 - symbol: Ta # 13 coordinates: [ 0.776388820000000, 0.223611180000000, 0.723611180000000 ] mass: 180.947880 - symbol: Ta # 14 coordinates: [ 0.276388820000000, 0.276388820000000, 0.276388820000000 ] mass: 180.947880 - symbol: Ta # 15 coordinates: [ 0.723611180000000, 0.776388820000000, 0.223611180000000 ] mass: 180.947880 - symbol: Ta # 16 coordinates: [ 0.223611180000000, 0.776388820000000, 0.276388820000000 ] mass: 180.947880 - symbol: F # 17 coordinates: [ 0.600491670000000, 0.865215450000000, 0.776413700000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.446129960000000, 0.383389180000000, 0.243161740000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.743161740000000, 0.053870040000000, 0.616610820000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.223586300000000, 0.399508330000000, 0.134784550000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.163599400000000, 0.336400600000000, 0.663599400000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.383389180000000, 0.256838260000000, 0.946129960000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.883389180000000, 0.243161740000000, 0.053870040000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.116610820000000, 0.743161740000000, 0.446129960000000 ] mass: 18.998403 - symbol: F # 25 coordinates: [ 0.723586300000000, 0.399508330000000, 0.365215450000000 ] mass: 18.998403 - symbol: F # 26 coordinates: [ 0.116610820000000, 0.756838260000000, 0.946129960000000 ] mass: 18.998403 - symbol: F # 27 coordinates: [ 0.553870040000000, 0.616610820000000, 0.756838260000000 ] mass: 18.998403 - symbol: F # 28 coordinates: [ 0.865215450000000, 0.776413700000000, 0.600491670000000 ] mass: 18.998403 - symbol: F # 29 coordinates: [ 0.399508330000000, 0.365215450000000, 0.723586300000000 ] mass: 18.998403 - symbol: F # 30 coordinates: [ 0.634784550000000, 0.223586300000000, 0.100491670000000 ] mass: 18.998403 - symbol: F # 31 coordinates: [ 0.865215450000000, 0.723586300000000, 0.100491670000000 ] mass: 18.998403 - symbol: F # 32 coordinates: [ 0.836400600000000, 0.836400600000000, 0.836400600000000 ] mass: 18.998403 - symbol: F # 33 coordinates: [ 0.756838260000000, 0.946129960000000, 0.116610820000000 ] mass: 18.998403 - symbol: F # 34 coordinates: [ 0.336400600000000, 0.663599400000000, 0.163599400000000 ] mass: 18.998403 - symbol: F # 35 coordinates: [ 0.616610820000000, 0.743161740000000, 0.053870040000000 ] mass: 18.998403 - symbol: F # 36 coordinates: [ 0.243161740000000, 0.053870040000000, 0.883389180000000 ] mass: 18.998403 - symbol: F # 37 coordinates: [ 0.776413700000000, 0.899508330000000, 0.365215450000000 ] mass: 18.998403 - symbol: F # 38 coordinates: [ 0.256838260000000, 0.553870040000000, 0.883389180000000 ] mass: 18.998403 - symbol: F # 39 coordinates: [ 0.100491670000000, 0.865215450000000, 0.723586300000000 ] mass: 18.998403 - symbol: F # 40 coordinates: [ 0.243161740000000, 0.446129960000000, 0.383389180000000 ] mass: 18.998403 - symbol: F # 41 coordinates: [ 0.256838260000000, 0.946129960000000, 0.383389180000000 ] mass: 18.998403 - symbol: F # 42 coordinates: [ 0.223586300000000, 0.100491670000000, 0.634784550000000 ] mass: 18.998403 - symbol: F # 43 coordinates: [ 0.946129960000000, 0.116610820000000, 0.756838260000000 ] mass: 18.998403 - symbol: F # 44 coordinates: [ 0.600491670000000, 0.634784550000000, 0.276413700000000 ] mass: 18.998403 - symbol: F # 45 coordinates: [ 0.663599400000000, 0.336400600000000, 0.836400600000000 ] mass: 18.998403 - symbol: F # 46 coordinates: [ 0.365215450000000, 0.776413700000000, 0.899508330000000 ] mass: 18.998403 - symbol: F # 47 coordinates: [ 0.723586300000000, 0.100491670000000, 0.865215450000000 ] mass: 18.998403 - symbol: F # 48 coordinates: [ 0.663599400000000, 0.163599400000000, 0.336400600000000 ] mass: 18.998403 - symbol: F # 49 coordinates: [ 0.883389180000000, 0.256838260000000, 0.553870040000000 ] mass: 18.998403 - symbol: F # 50 coordinates: [ 0.383389180000000, 0.243161740000000, 0.446129960000000 ] mass: 18.998403 - symbol: F # 51 coordinates: [ 0.743161740000000, 0.446129960000000, 0.116610820000000 ] mass: 18.998403 - symbol: F # 52 coordinates: [ 0.100491670000000, 0.634784550000000, 0.223586300000000 ] mass: 18.998403 - symbol: F # 53 coordinates: [ 0.399508330000000, 0.134784550000000, 0.223586300000000 ] mass: 18.998403 - symbol: F # 54 coordinates: [ 0.134784550000000, 0.276413700000000, 0.899508330000000 ] mass: 18.998403 - symbol: F # 55 coordinates: [ 0.053870040000000, 0.616610820000000, 0.743161740000000 ] mass: 18.998403 - symbol: F # 56 coordinates: [ 0.276413700000000, 0.899508330000000, 0.134784550000000 ] mass: 18.998403 - symbol: F # 57 coordinates: [ 0.336400600000000, 0.836400600000000, 0.663599400000000 ] mass: 18.998403 - symbol: F # 58 coordinates: [ 0.134784550000000, 0.223586300000000, 0.399508330000000 ] mass: 18.998403 - symbol: F # 59 coordinates: [ 0.899508330000000, 0.365215450000000, 0.776413700000000 ] mass: 18.998403 - symbol: F # 60 coordinates: [ 0.163599400000000, 0.163599400000000, 0.163599400000000 ] mass: 18.998403 - symbol: F # 61 coordinates: [ 0.899508330000000, 0.134784550000000, 0.276413700000000 ] mass: 18.998403 - symbol: F # 62 coordinates: [ 0.553870040000000, 0.883389180000000, 0.256838260000000 ] mass: 18.998403 - symbol: F # 63 coordinates: [ 0.776413700000000, 0.600491670000000, 0.865215450000000 ] mass: 18.998403 - symbol: F # 64 coordinates: [ 0.946129960000000, 0.383389180000000, 0.256838260000000 ] mass: 18.998403 - symbol: F # 65 coordinates: [ 0.365215450000000, 0.723586300000000, 0.399508330000000 ] mass: 18.998403 - symbol: F # 66 coordinates: [ 0.053870040000000, 0.883389180000000, 0.243161740000000 ] mass: 18.998403 - symbol: F # 67 coordinates: [ 0.836400600000000, 0.663599400000000, 0.336400600000000 ] mass: 18.998403 - symbol: F # 68 coordinates: [ 0.756838260000000, 0.553870040000000, 0.616610820000000 ] mass: 18.998403 - symbol: F # 69 coordinates: [ 0.276413700000000, 0.600491670000000, 0.634784550000000 ] mass: 18.998403 - symbol: F # 70 coordinates: [ 0.446129960000000, 0.116610820000000, 0.743161740000000 ] mass: 18.998403 - symbol: F # 71 coordinates: [ 0.616610820000000, 0.756838260000000, 0.553870040000000 ] mass: 18.998403 - symbol: F # 72 coordinates: [ 0.634784550000000, 0.276413700000000, 0.600491670000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.100931873506661, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.100931873506661, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.100931873506661 ] # c*unit_cell: lattice: - [ 9.907673020000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.907673020000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.907673020000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 8 - symbol: Ta # 9 coordinates: [ 0.723611180000000, 0.723611180000000, 0.723611180000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 10 coordinates: [ 0.776388820000000, 0.276388820000000, 0.223611180000000 ] mass: 180.947880 reduced_to: 10 - symbol: Ta # 11 coordinates: [ 0.223611180000000, 0.723611180000000, 0.776388820000000 ] mass: 180.947880 reduced_to: 11 - symbol: Ta # 12 coordinates: [ 0.276388820000000, 0.223611180000000, 0.776388820000000 ] mass: 180.947880 reduced_to: 12 - symbol: Ta # 13 coordinates: [ 0.776388820000000, 0.223611180000000, 0.723611180000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 14 coordinates: [ 0.276388820000000, 0.276388820000000, 0.276388820000000 ] mass: 180.947880 reduced_to: 14 - symbol: Ta # 15 coordinates: [ 0.723611180000000, 0.776388820000000, 0.223611180000000 ] mass: 180.947880 reduced_to: 15 - symbol: Ta # 16 coordinates: [ 0.223611180000000, 0.776388820000000, 0.276388820000000 ] mass: 180.947880 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.600491670000000, 0.865215450000000, 0.776413700000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.446129960000000, 0.383389180000000, 0.243161740000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.743161740000000, 0.053870040000000, 0.616610820000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.223586300000000, 0.399508330000000, 0.134784550000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.163599400000000, 0.336400600000000, 0.663599400000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.383389180000000, 0.256838260000000, 0.946129960000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.883389180000000, 0.243161740000000, 0.053870040000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.116610820000000, 0.743161740000000, 0.446129960000000 ] mass: 18.998403 reduced_to: 24 - symbol: F # 25 coordinates: [ 0.723586300000000, 0.399508330000000, 0.365215450000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.116610820000000, 0.756838260000000, 0.946129960000000 ] mass: 18.998403 reduced_to: 26 - symbol: F # 27 coordinates: [ 0.553870040000000, 0.616610820000000, 0.756838260000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.865215450000000, 0.776413700000000, 0.600491670000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 29 coordinates: [ 0.399508330000000, 0.365215450000000, 0.723586300000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.634784550000000, 0.223586300000000, 0.100491670000000 ] mass: 18.998403 reduced_to: 30 - symbol: F # 31 coordinates: [ 0.865215450000000, 0.723586300000000, 0.100491670000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.836400600000000, 0.836400600000000, 0.836400600000000 ] mass: 18.998403 reduced_to: 32 - symbol: F # 33 coordinates: [ 0.756838260000000, 0.946129960000000, 0.116610820000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.336400600000000, 0.663599400000000, 0.163599400000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 35 coordinates: [ 0.616610820000000, 0.743161740000000, 0.053870040000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 36 coordinates: [ 0.243161740000000, 0.053870040000000, 0.883389180000000 ] mass: 18.998403 reduced_to: 36 - symbol: F # 37 coordinates: [ 0.776413700000000, 0.899508330000000, 0.365215450000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.256838260000000, 0.553870040000000, 0.883389180000000 ] mass: 18.998403 reduced_to: 38 - symbol: F # 39 coordinates: [ 0.100491670000000, 0.865215450000000, 0.723586300000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 40 coordinates: [ 0.243161740000000, 0.446129960000000, 0.383389180000000 ] mass: 18.998403 reduced_to: 40 - symbol: F # 41 coordinates: [ 0.256838260000000, 0.946129960000000, 0.383389180000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.223586300000000, 0.100491670000000, 0.634784550000000 ] mass: 18.998403 reduced_to: 42 - symbol: F # 43 coordinates: [ 0.946129960000000, 0.116610820000000, 0.756838260000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 44 coordinates: [ 0.600491670000000, 0.634784550000000, 0.276413700000000 ] mass: 18.998403 reduced_to: 44 - symbol: F # 45 coordinates: [ 0.663599400000000, 0.336400600000000, 0.836400600000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.365215450000000, 0.776413700000000, 0.899508330000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 47 coordinates: [ 0.723586300000000, 0.100491670000000, 0.865215450000000 ] mass: 18.998403 reduced_to: 47 - symbol: F # 48 coordinates: [ 0.663599400000000, 0.163599400000000, 0.336400600000000 ] mass: 18.998403 reduced_to: 48 - symbol: F # 49 coordinates: [ 0.883389180000000, 0.256838260000000, 0.553870040000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.383389180000000, 0.243161740000000, 0.446129960000000 ] mass: 18.998403 reduced_to: 50 - symbol: F # 51 coordinates: [ 0.743161740000000, 0.446129960000000, 0.116610820000000 ] mass: 18.998403 reduced_to: 51 - symbol: F # 52 coordinates: [ 0.100491670000000, 0.634784550000000, 0.223586300000000 ] mass: 18.998403 reduced_to: 52 - symbol: F # 53 coordinates: [ 0.399508330000000, 0.134784550000000, 0.223586300000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.134784550000000, 0.276413700000000, 0.899508330000000 ] mass: 18.998403 reduced_to: 54 - symbol: F # 55 coordinates: [ 0.053870040000000, 0.616610820000000, 0.743161740000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 56 coordinates: [ 0.276413700000000, 0.899508330000000, 0.134784550000000 ] mass: 18.998403 reduced_to: 56 - symbol: F # 57 coordinates: [ 0.336400600000000, 0.836400600000000, 0.663599400000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.134784550000000, 0.223586300000000, 0.399508330000000 ] mass: 18.998403 reduced_to: 58 - symbol: F # 59 coordinates: [ 0.899508330000000, 0.365215450000000, 0.776413700000000 ] mass: 18.998403 reduced_to: 59 - symbol: F # 60 coordinates: [ 0.163599400000000, 0.163599400000000, 0.163599400000000 ] mass: 18.998403 reduced_to: 60 - symbol: F # 61 coordinates: [ 0.899508330000000, 0.134784550000000, 0.276413700000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.553870040000000, 0.883389180000000, 0.256838260000000 ] mass: 18.998403 reduced_to: 62 - symbol: F # 63 coordinates: [ 0.776413700000000, 0.600491670000000, 0.865215450000000 ] mass: 18.998403 reduced_to: 63 - symbol: F # 64 coordinates: [ 0.946129960000000, 0.383389180000000, 0.256838260000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 65 coordinates: [ 0.365215450000000, 0.723586300000000, 0.399508330000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.053870040000000, 0.883389180000000, 0.243161740000000 ] mass: 18.998403 reduced_to: 66 - symbol: F # 67 coordinates: [ 0.836400600000000, 0.663599400000000, 0.336400600000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 68 coordinates: [ 0.756838260000000, 0.553870040000000, 0.616610820000000 ] mass: 18.998403 reduced_to: 68 - symbol: F # 69 coordinates: [ 0.276413700000000, 0.600491670000000, 0.634784550000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 70 coordinates: [ 0.446129960000000, 0.116610820000000, 0.743161740000000 ] mass: 18.998403 reduced_to: 70 - symbol: F # 71 coordinates: [ 0.616610820000000, 0.756838260000000, 0.553870040000000 ] mass: 18.998403 reduced_to: 71 - symbol: F # 72 coordinates: [ 0.634784550000000, 0.276413700000000, 0.600491670000000 ] mass: 18.998403 reduced_to: 72supercell: lattice: - [ 9.907673020000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.907673020000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.907673020000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 8 - symbol: Ta # 9 coordinates: [ 0.723611180000000, 0.723611180000000, 0.723611180000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 10 coordinates: [ 0.776388820000000, 0.276388820000000, 0.223611180000000 ] mass: 180.947880 reduced_to: 10 - symbol: Ta # 11 coordinates: [ 0.223611180000000, 0.723611180000000, 0.776388820000000 ] mass: 180.947880 reduced_to: 11 - symbol: Ta # 12 coordinates: [ 0.276388820000000, 0.223611180000000, 0.776388820000000 ] mass: 180.947880 reduced_to: 12 - symbol: Ta # 13 coordinates: [ 0.776388820000000, 0.223611180000000, 0.723611180000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 14 coordinates: [ 0.276388820000000, 0.276388820000000, 0.276388820000000 ] mass: 180.947880 reduced_to: 14 - symbol: Ta # 15 coordinates: [ 0.723611180000000, 0.776388820000000, 0.223611180000000 ] mass: 180.947880 reduced_to: 15 - symbol: Ta # 16 coordinates: [ 0.223611180000000, 0.776388820000000, 0.276388820000000 ] mass: 180.947880 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.600491670000000, 0.865215450000000, 0.776413700000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.446129960000000, 0.383389180000000, 0.243161740000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.743161740000000, 0.053870040000000, 0.616610820000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.223586300000000, 0.399508330000000, 0.134784550000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.163599400000000, 0.336400600000000, 0.663599400000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.383389180000000, 0.256838260000000, 0.946129960000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.883389180000000, 0.243161740000000, 0.053870040000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.116610820000000, 0.743161740000000, 0.446129960000000 ] mass: 18.998403 reduced_to: 24 - symbol: F # 25 coordinates: [ 0.723586300000000, 0.399508330000000, 0.365215450000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.116610820000000, 0.756838260000000, 0.946129960000000 ] mass: 18.998403 reduced_to: 26 - symbol: F # 27 coordinates: [ 0.553870040000000, 0.616610820000000, 0.756838260000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.865215450000000, 0.776413700000000, 0.600491670000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 29 coordinates: [ 0.399508330000000, 0.365215450000000, 0.723586300000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.634784550000000, 0.223586300000000, 0.100491670000000 ] mass: 18.998403 reduced_to: 30 - symbol: F # 31 coordinates: [ 0.865215450000000, 0.723586300000000, 0.100491670000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.836400600000000, 0.836400600000000, 0.836400600000000 ] mass: 18.998403 reduced_to: 32 - symbol: F # 33 coordinates: [ 0.756838260000000, 0.946129960000000, 0.116610820000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.336400600000000, 0.663599400000000, 0.163599400000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 35 coordinates: [ 0.616610820000000, 0.743161740000000, 0.053870040000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 36 coordinates: [ 0.243161740000000, 0.053870040000000, 0.883389180000000 ] mass: 18.998403 reduced_to: 36 - symbol: F # 37 coordinates: [ 0.776413700000000, 0.899508330000000, 0.365215450000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.256838260000000, 0.553870040000000, 0.883389180000000 ] mass: 18.998403 reduced_to: 38 - symbol: F # 39 coordinates: [ 0.100491670000000, 0.865215450000000, 0.723586300000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 40 coordinates: [ 0.243161740000000, 0.446129960000000, 0.383389180000000 ] mass: 18.998403 reduced_to: 40 - symbol: F # 41 coordinates: [ 0.256838260000000, 0.946129960000000, 0.383389180000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.223586300000000, 0.100491670000000, 0.634784550000000 ] mass: 18.998403 reduced_to: 42 - symbol: F # 43 coordinates: [ 0.946129960000000, 0.116610820000000, 0.756838260000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 44 coordinates: [ 0.600491670000000, 0.634784550000000, 0.276413700000000 ] mass: 18.998403 reduced_to: 44 - symbol: F # 45 coordinates: [ 0.663599400000000, 0.336400600000000, 0.836400600000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.365215450000000, 0.776413700000000, 0.899508330000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 47 coordinates: [ 0.723586300000000, 0.100491670000000, 0.865215450000000 ] mass: 18.998403 reduced_to: 47 - symbol: F # 48 coordinates: [ 0.663599400000000, 0.163599400000000, 0.336400600000000 ] mass: 18.998403 reduced_to: 48 - symbol: F # 49 coordinates: [ 0.883389180000000, 0.256838260000000, 0.553870040000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.383389180000000, 0.243161740000000, 0.446129960000000 ] mass: 18.998403 reduced_to: 50 - symbol: F # 51 coordinates: [ 0.743161740000000, 0.446129960000000, 0.116610820000000 ] mass: 18.998403 reduced_to: 51 - symbol: F # 52 coordinates: [ 0.100491670000000, 0.634784550000000, 0.223586300000000 ] mass: 18.998403 reduced_to: 52 - symbol: F # 53 coordinates: [ 0.399508330000000, 0.134784550000000, 0.223586300000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.134784550000000, 0.276413700000000, 0.899508330000000 ] mass: 18.998403 reduced_to: 54 - symbol: F # 55 coordinates: [ 0.053870040000000, 0.616610820000000, 0.743161740000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 56 coordinates: [ 0.276413700000000, 0.899508330000000, 0.134784550000000 ] mass: 18.998403 reduced_to: 56 - symbol: F # 57 coordinates: [ 0.336400600000000, 0.836400600000000, 0.663599400000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.134784550000000, 0.223586300000000, 0.399508330000000 ] mass: 18.998403 reduced_to: 58 - symbol: F # 59 coordinates: [ 0.899508330000000, 0.365215450000000, 0.776413700000000 ] mass: 18.998403 reduced_to: 59 - symbol: F # 60 coordinates: [ 0.163599400000000, 0.163599400000000, 0.163599400000000 ] mass: 18.998403 reduced_to: 60 - symbol: F # 61 coordinates: [ 0.899508330000000, 0.134784550000000, 0.276413700000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.553870040000000, 0.883389180000000, 0.256838260000000 ] mass: 18.998403 reduced_to: 62 - symbol: F # 63 coordinates: [ 0.776413700000000, 0.600491670000000, 0.865215450000000 ] mass: 18.998403 reduced_to: 63 - symbol: F # 64 coordinates: [ 0.946129960000000, 0.383389180000000, 0.256838260000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 65 coordinates: [ 0.365215450000000, 0.723586300000000, 0.399508330000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.053870040000000, 0.883389180000000, 0.243161740000000 ] mass: 18.998403 reduced_to: 66 - symbol: F # 67 coordinates: [ 0.836400600000000, 0.663599400000000, 0.336400600000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 68 coordinates: [ 0.756838260000000, 0.553870040000000, 0.616610820000000 ] mass: 18.998403 reduced_to: 68 - symbol: F # 69 coordinates: [ 0.276413700000000, 0.600491670000000, 0.634784550000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 70 coordinates: [ 0.446129960000000, 0.116610820000000, 0.743161740000000 ] mass: 18.998403 reduced_to: 70 - symbol: F # 71 coordinates: [ 0.616610820000000, 0.756838260000000, 0.553870040000000 ] mass: 18.998403 reduced_to: 71 - symbol: F # 72 coordinates: [ 0.634784550000000, 0.276413700000000, 0.600491670000000 ] mass: 18.998403 reduced_to: 72displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0459049200000000, 0.0063196500000000, 0.0063249500000000 ] - [ -0.0058694900000000, -0.0007299100000000, 0.0008470000000000 ] - [ 0.0140257700000000, -0.0008342400000000, 0.0010349100000000 ] - [ -0.0035015100000000, -0.0001676800000000, -0.0005723900000000 ] - [ 0.0033715300000000, 0.0005238400000000, -0.0003395100000000 ] - [ 0.0044153400000000, 0.0007479000000000, 0.0001677300000000 ] - [ -0.0053731500000000, 0.0006612400000000, 0.0001168900000000 ] - [ 0.0043764500000000, -0.0005720400000000, -0.0007481600000000 ] - [ 0.0070036900000000, 0.0072586000000000, 0.0075392500000000 ] - [ 0.0037848100000000, -0.0082403100000000, -0.0081331900000000 ] - [ 0.0038614600000000, -0.0080963500000000, -0.0082985900000000 ] - [ 0.0083043800000000, 0.0141626300000000, -0.0122434500000000 ] - [ 0.0001432800000000, -0.0088549900000000, 0.0105569200000000 ] - [ 0.0068241300000000, 0.0071209000000000, 0.0073995400000000 ] - [ 0.0084782900000000, 0.0138947600000000, -0.0120137900000000 ] - [ 0.0001932800000000, -0.0090312300000000, 0.0104514100000000 ] - [ -0.0022669500000000, 0.0005100000000000, -0.0003682500000000 ] - [ -0.0021338100000000, -0.0011878400000000, 0.0005987300000000 ] - [ -0.0002106100000000, -0.0002525300000000, -0.0013525400000000 ] - [ 0.0000905600000000, -0.0013905100000000, 0.0001233400000000 ] - [ 0.0019171400000000, -0.0014429600000000, 0.0017628200000000 ] - [ -0.0027526000000000, -0.0018917300000000, -0.0008380300000000 ] - [ 0.0025880100000000, -0.0019868600000000, 0.0013720800000000 ] - [ 0.0013743300000000, 0.0005365700000000, -0.0013235800000000 ] - [ -0.0003388200000000, 0.0011353900000000, 0.0011269800000000 ] - [ 0.0027326200000000, -0.0024140600000000, 0.0015494100000000 ] - [ -0.0023689700000000, -0.0010969800000000, 0.0003107100000000 ] - [ 0.0014797100000000, -0.0002594200000000, -0.0017620100000000 ] - [ -0.0026256800000000, -0.0022291100000000, 0.0010919800000000 ] - [ -0.0020056000000000, 0.0009753800000000, 0.0001402100000000 ] - [ 0.0005561000000000, -0.0027547800000000, 0.0009274400000000 ] - [ -0.0006758200000000, -0.0024698800000000, -0.0025977200000000 ] - [ 0.0062382100000000, -0.0046665500000000, 0.0001560500000000 ] - [ -0.0013100000000000, 0.0016566200000000, 0.0001339200000000 ] - [ -0.0026610300000000, -0.0015862100000000, -0.0010748600000000 ] - [ 0.0071013000000000, -0.0047902900000000, -0.0002096500000000 ] - [ 0.0002329700000000, 0.0001889300000000, 0.0024777700000000 ] - [ -0.0006131300000000, 0.0008189100000000, -0.0002406200000000 ] - [ 0.0008513600000000, 0.0012199800000000, 0.0023314400000000 ] - [ 0.0004669300000000, -0.0008293000000000, -0.0007699000000000 ] - [ -0.0004892000000000, -0.0000185400000000, -0.0014463400000000 ] - [ 0.0004718300000000, 0.0000136300000000, 0.0023791700000000 ] - [ 0.0029285300000000, -0.0008918600000000, 0.0007148800000000 ] - [ -0.0027958800000000, -0.0023338000000000, 0.0008558700000000 ] - [ -0.0012617600000000, 0.0015984900000000, 0.0000889100000000 ] - [ -0.0018730100000000, 0.0007664400000000, 0.0003350500000000 ] - [ -0.0014501600000000, 0.0042738200000000, -0.0057691800000000 ] - [ -0.0012546600000000, -0.0003053400000000, 0.0009410400000000 ] - [ 0.0012750100000000, 0.0002533600000000, -0.0015545600000000 ] - [ -0.0012969400000000, 0.0004003100000000, -0.0009892700000000 ] - [ -0.0003325700000000, 0.0010587900000000, -0.0001519300000000 ] - [ 0.0014176200000000, 0.0015355600000000, 0.0004061700000000 ] - [ -0.0020809800000000, 0.0003806400000000, -0.0001474900000000 ] - [ 0.0004867500000000, -0.0029879200000000, 0.0010842600000000 ] - [ 0.0020158000000000, 0.0015586100000000, 0.0010394800000000 ] - [ -0.0016162800000000, 0.0044804900000000, -0.0059203100000000 ] - [ -0.0012967400000000, -0.0003495400000000, 0.0009929600000000 ] - [ 0.0013700400000000, -0.0000272400000000, -0.0015885500000000 ] - [ 0.0015859200000000, 0.0016545700000000, 0.0001702400000000 ] - [ -0.0005140700000000, -0.0023033800000000, -0.0024329600000000 ] - [ 0.0009967700000000, 0.0011266400000000, 0.0021086200000000 ] - [ -0.0039253500000000, 0.0007552200000000, 0.0010604100000000 ] - [ -0.0001440300000000, -0.0015641800000000, 0.0002383800000000 ] - [ 0.0022446500000000, 0.0014708600000000, 0.0007537400000000 ] - [ -0.0017191200000000, 0.0006362700000000, -0.0009162000000000 ] - [ 0.0027323800000000, -0.0010085300000000, 0.0010192400000000 ] - [ 0.0018533900000000, -0.0013820300000000, 0.0017066400000000 ] - [ 0.0001759000000000, -0.0010596600000000, -0.0006784300000000 ] - [ -0.0005659700000000, 0.0009530700000000, 0.0010062600000000 ] - [ -0.0036885300000000, 0.0008405100000000, 0.0013577600000000 ] - [ -0.0012091200000000, 0.0001136800000000, -0.0012218100000000 ] - [ -0.0018397900000000, 0.0004055100000000, -0.0010972800000000 ]- atom: 2 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0058692800000000, 0.0010346700000000, 0.0006611800000000 ] - [ -0.0496578400000000, -0.0014322800000000, 0.0014333200000000 ] - [ 0.0044659400000000, -0.0001519400000000, 0.0004362500000000 ] - [ -0.0053728500000000, -0.0008468100000000, -0.0008344700000000 ] - [ 0.0046772800000000, 0.0004519000000000, -0.0001519600000000 ] - [ 0.0140256200000000, -0.0001173000000000, 0.0007300300000000 ] - [ -0.0035034600000000, 0.0004361300000000, -0.0004522500000000 ] - [ 0.0033711400000000, -0.0003393400000000, -0.0005239600000000 ] - [ 0.0065879700000000, -0.0093466500000000, 0.0122049900000000 ] - [ 0.0028660500000000, 0.0149107100000000, -0.0145699500000000 ] - [ 0.0029156800000000, 0.0151559600000000, -0.0147965500000000 ] - [ 0.0079077100000000, -0.0064423400000000, -0.0069429900000000 ] - [ 0.0015494000000000, 0.0078395100000000, 0.0060742500000000 ] - [ 0.0064253500000000, -0.0095692600000000, 0.0121151900000000 ] - [ 0.0081135200000000, -0.0065706000000000, -0.0067623700000000 ] - [ 0.0016418600000000, 0.0076707300000000, 0.0059314400000000 ] - [ -0.0020597400000000, 0.0016247300000000, 0.0005908400000000 ] - [ -0.0035629100000000, -0.0008290800000000, -0.0002688300000000 ] - [ 0.0000260000000000, -0.0008938700000000, -0.0006461900000000 ] - [ 0.0034001500000000, 0.0034935300000000, -0.0036919200000000 ] - [ 0.0004962800000000, 0.0001750900000000, 0.0015624700000000 ] - [ -0.0022117900000000, 0.0005927200000000, -0.0000048000000000 ] - [ 0.0022723500000000, -0.0007941900000000, 0.0007466300000000 ] - [ 0.0009833800000000, -0.0001613000000000, -0.0010915400000000 ] - [ -0.0006601800000000, 0.0005949100000000, 0.0025548100000000 ] - [ 0.0024210300000000, -0.0010194900000000, 0.0009354000000000 ] - [ -0.0037978800000000, -0.0007447800000000, -0.0005501600000000 ] - [ 0.0021241600000000, 0.0004500300000000, -0.0012298800000000 ] - [ -0.0015661800000000, -0.0004315900000000, 0.0010641300000000 ] - [ -0.0027152500000000, -0.0020141700000000, -0.0007506100000000 ] - [ 0.0003354100000000, -0.0004112600000000, 0.0016331400000000 ] - [ 0.0010779700000000, 0.0021755700000000, -0.0003195000000000 ] - [ -0.0005264700000000, 0.0012624000000000, -0.0002011100000000 ] - [ -0.0012399300000000, -0.0015167200000000, -0.0015787700000000 ] - [ -0.0021281900000000, 0.0008653300000000, -0.0002516100000000 ] - [ -0.0002299600000000, 0.0010290900000000, -0.0002914400000000 ] - [ 0.0003114700000000, 0.0009361400000000, 0.0009329900000000 ] - [ 0.0026009200000000, -0.0050935300000000, 0.0023403000000000 ] - [ 0.0024030400000000, -0.0024604000000000, 0.0016661600000000 ] - [ 0.0000223000000000, -0.0002303900000000, -0.0019247600000000 ] - [ -0.0002623300000000, -0.0006572300000000, -0.0007325800000000 ] - [ 0.0005446300000000, 0.0007596700000000, 0.0008172300000000 ] - [ 0.0022620200000000, -0.0013610300000000, 0.0000454500000000 ] - [ -0.0017510400000000, -0.0005599200000000, 0.0008265100000000 ] - [ -0.0012030600000000, -0.0015401200000000, -0.0015999400000000 ] - [ -0.0025871700000000, -0.0022549200000000, -0.0005610900000000 ] - [ -0.0002725200000000, -0.0008289500000000, 0.0001078000000000 ] - [ -0.0019615400000000, -0.0015000000000000, 0.0014635800000000 ] - [ 0.0008898600000000, -0.0004562200000000, -0.0013261500000000 ] - [ -0.0019434700000000, 0.0003725000000000, -0.0016767700000000 ] - [ 0.0025078500000000, -0.0048967900000000, 0.0025716100000000 ] - [ 0.0004265100000000, -0.0009403000000000, 0.0009964900000000 ] - [ -0.0018829300000000, 0.0015141400000000, 0.0008237900000000 ] - [ 0.0003073200000000, -0.0007699900000000, 0.0017388000000000 ] - [ 0.0039331900000000, 0.0007604600000000, 0.0015141900000000 ] - [ -0.0004974000000000, -0.0006503400000000, -0.0000130000000000 ] - [ -0.0020135600000000, -0.0015516300000000, 0.0015156000000000 ] - [ 0.0020181000000000, 0.0006830100000000, -0.0010570600000000 ] - [ 0.0005612300000000, -0.0008918900000000, 0.0006853000000000 ] - [ 0.0011449400000000, 0.0022435500000000, -0.0002633000000000 ] - [ 0.0025711500000000, -0.0025787100000000, 0.0014387000000000 ] - [ -0.0023707600000000, 0.0012631000000000, 0.0002066900000000 ] - [ 0.0028452500000000, 0.0034545400000000, -0.0037594000000000 ] - [ 0.0041159900000000, 0.0006397500000000, 0.0012375500000000 ] - [ -0.0012541300000000, 0.0002602400000000, -0.0008331400000000 ] - [ 0.0020334100000000, -0.0014468200000000, 0.0003389200000000 ] - [ 0.0004343400000000, 0.0002303300000000, 0.0015078800000000 ] - [ -0.0002735600000000, -0.0004557700000000, -0.0018211800000000 ] - [ -0.0008803000000000, 0.0004087800000000, 0.0024416800000000 ] - [ -0.0021351600000000, 0.0013531700000000, 0.0004990100000000 ] - [ -0.0018503100000000, 0.0000817100000000, -0.0018996100000000 ] - [ -0.0013765900000000, 0.0000338100000000, -0.0010114700000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0068858000000000, 0.0074751800000000, 0.0071907300000000 ] - [ 0.0064459900000000, -0.0060082100000000, 0.0065070200000000 ] - [ 0.0016140300000000, -0.0068264200000000, -0.0094351900000000 ] - [ 0.0083266800000000, -0.0105254900000000, -0.0081791200000000 ] - [ 0.0029426400000000, 0.0146312900000000, 0.0149884800000000 ] - [ 0.0002067100000000, 0.0081864100000000, -0.0139868600000000 ] - [ 0.0079916400000000, 0.0121716400000000, -0.0077685100000000 ] - [ 0.0038394500000000, -0.0120900900000000, 0.0089153100000000 ] - [ -0.4380624300000000, -0.0082861200000000, -0.0055890400000000 ] - [ -0.0061142100000000, -0.0007588600000000, 0.0005906900000000 ] - [ 0.0482463200000000, 0.0015819500000000, 0.0003122100000000 ] - [ 0.0113477000000000, 0.0016048100000000, -0.0007714700000000 ] - [ -0.0131748000000000, -0.0002145100000000, 0.0006858700000000 ] - [ 0.0076960900000000, 0.0007640600000000, 0.0007589200000000 ] - [ -0.0189800800000000, -0.0007036700000000, 0.0015687600000000 ] - [ 0.0123319600000000, -0.0005866000000000, -0.0016113500000000 ] - [ 0.0835009000000000, -0.0688826300000000, -0.0230754700000000 ] - [ -0.0018222200000000, -0.0017705700000000, 0.0004491600000000 ] - [ 0.0055703400000000, -0.0006728900000000, 0.0000775800000000 ] - [ -0.0014063000000000, 0.0006089600000000, -0.0006016700000000 ] - [ -0.0026514400000000, 0.0014341600000000, -0.0013715300000000 ] - [ -0.0014263100000000, -0.0007313600000000, -0.0001982200000000 ] - [ 0.0010768800000000, -0.0001700500000000, -0.0009855600000000 ] - [ -0.0048769600000000, -0.0002323900000000, 0.0041242600000000 ] - [ 0.0018663900000000, -0.0001074300000000, -0.0001354200000000 ] - [ -0.0058951000000000, 0.0004856500000000, 0.0009407800000000 ] - [ 0.0683138500000000, 0.0279028200000000, -0.0095919800000000 ] - [ 0.0943337200000000, 0.0269152400000000, -0.0674945900000000 ] - [ -0.0035361600000000, -0.0039019400000000, 0.0009724700000000 ] - [ 0.0019457700000000, 0.0007379900000000, 0.0009650000000000 ] - [ 0.0036885400000000, -0.0009804200000000, -0.0047390300000000 ] - [ 0.0683257800000000, 0.0460889400000000, 0.0458174000000000 ] - [ 0.0024350400000000, 0.0003503800000000, -0.0012910000000000 ] - [ -0.0020739200000000, 0.0013202300000000, 0.0011409500000000 ] - [ 0.0054406900000000, 0.0007953600000000, 0.0055574800000000 ] - [ -0.0022518200000000, -0.0009466300000000, 0.0006645600000000 ] - [ 0.0040176600000000, 0.0014175100000000, 0.0021451800000000 ] - [ -0.0053718800000000, 0.0007671400000000, -0.0009010600000000 ] - [ -0.0104517800000000, 0.0035555300000000, -0.0022232100000000 ] - [ -0.0023477800000000, 0.0003821400000000, 0.0001246900000000 ] - [ -0.0027634700000000, -0.0003209700000000, -0.0004194300000000 ] - [ -0.0022169300000000, -0.0010352300000000, -0.0011943800000000 ] - [ 0.0019655800000000, -0.0031084000000000, 0.0001032100000000 ] - [ 0.0030159700000000, 0.0015748600000000, -0.0022434000000000 ] - [ 0.0039525200000000, -0.0022983000000000, -0.0013742900000000 ] - [ -0.0104444600000000, -0.0005618100000000, -0.0020822000000000 ] - [ 0.0039102300000000, 0.0006479000000000, -0.0004228000000000 ] - [ 0.0018060900000000, 0.0010901000000000, -0.0010349100000000 ] - [ 0.0014663000000000, 0.0004667500000000, -0.0006136300000000 ] - [ -0.0021420500000000, 0.0004574000000000, -0.0014683000000000 ] - [ 0.0021389600000000, 0.0006429700000000, -0.0004825100000000 ] - [ -0.0018372100000000, -0.0009569500000000, -0.0000601100000000 ] - [ -0.0011126300000000, 0.0008168300000000, 0.0005100400000000 ] - [ -0.0026045400000000, 0.0007056600000000, 0.0015182700000000 ] - [ -0.0165186100000000, -0.0014156600000000, -0.0022940600000000 ] - [ -0.0017194100000000, -0.0006784300000000, 0.0008746100000000 ] - [ -0.0101175200000000, -0.0023757800000000, 0.0035116100000000 ] - [ -0.0025867500000000, -0.0010435000000000, 0.0015687200000000 ] - [ 0.0020746300000000, 0.0034395000000000, 0.0002842900000000 ] - [ -0.0016607200000000, -0.0011871000000000, -0.0009481100000000 ] - [ 0.0011911000000000, -0.0010615200000000, 0.0004253800000000 ] - [ 0.0028712500000000, -0.0009815400000000, -0.0014497300000000 ] - [ 0.0313077900000000, -0.0209926200000000, 0.0244363300000000 ] - [ 0.0012629100000000, 0.0009214500000000, 0.0003257900000000 ] - [ -0.0045905800000000, 0.0013488500000000, -0.0030564000000000 ] - [ -0.0025637100000000, 0.0009666700000000, 0.0002039000000000 ] - [ 0.0038579100000000, -0.0014681000000000, 0.0034129600000000 ] - [ 0.0310695500000000, -0.0061362900000000, -0.0006083700000000 ] - [ -0.0071962900000000, 0.0011701800000000, 0.0017083100000000 ] - [ -0.0028011600000000, 0.0025417700000000, 0.0007010600000000 ] - [ 0.0396500800000000, -0.0047475300000000, 0.0340746500000000 ] - [ 0.0033877900000000, -0.0012022600000000, 0.0015462900000000 ]- atom: 9 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0069445000000000, -0.0074682100000000, -0.0071869000000000 ] - [ -0.0065685400000000, 0.0059988000000000, -0.0065057400000000 ] - [ -0.0015735700000000, 0.0068749500000000, 0.0094826500000000 ] - [ -0.0084566600000000, 0.0104830600000000, 0.0081555500000000 ] - [ -0.0028355100000000, -0.0147319000000000, -0.0150775400000000 ] - [ -0.0001283900000000, -0.0082439500000000, 0.0140677600000000 ] - [ -0.0080317900000000, -0.0121510700000000, 0.0077420200000000 ] - [ -0.0038027400000000, 0.0121621800000000, -0.0089700500000000 ] - [ 0.4394173300000000, 0.0041898600000000, 0.0067843200000000 ] - [ 0.0059578300000000, 0.0006402100000000, -0.0004254700000000 ] - [ -0.0481566400000000, -0.0014209000000000, -0.0003928300000000 ] - [ -0.0115295800000000, -0.0014412900000000, 0.0006283700000000 ] - [ 0.0130214900000000, 0.0004885700000000, -0.0005361900000000 ] - [ -0.0078705800000000, -0.0009204700000000, -0.0009247300000000 ] - [ 0.0192007500000000, 0.0005198600000000, -0.0014326600000000 ] - [ -0.0122209900000000, 0.0004301500000000, 0.0014345800000000 ] - [ -0.0856143500000000, 0.0724301100000000, 0.0240696400000000 ] - [ 0.0020530700000000, 0.0016821700000000, -0.0001578300000000 ] - [ -0.0052880900000000, 0.0004254800000000, 0.0000076900000000 ] - [ 0.0016460900000000, -0.0004355100000000, 0.0004890500000000 ] - [ 0.0027184300000000, -0.0014884200000000, 0.0014324100000000 ] - [ 0.0013320200000000, 0.0004429400000000, 0.0004223200000000 ] - [ -0.0011634000000000, 0.0004546800000000, 0.0007557200000000 ] - [ 0.0049780900000000, 0.0005244400000000, -0.0038787500000000 ] - [ -0.0016411300000000, 0.0002651200000000, 0.0002267000000000 ] - [ 0.0060121600000000, -0.0007847400000000, -0.0007572900000000 ] - [ -0.0724372900000000, -0.0305823000000000, 0.0102123500000000 ] - [ -0.0905093400000000, -0.0254123200000000, 0.0633377300000000 ] - [ 0.0037184100000000, 0.0040372100000000, -0.0007408900000000 ] - [ -0.0020739600000000, -0.0005141500000000, -0.0011465800000000 ] - [ -0.0035755300000000, 0.0012268100000000, 0.0045833800000000 ] - [ -0.0669087600000000, -0.0439747700000000, -0.0436389700000000 ] - [ -0.0027311500000000, -0.0001140100000000, 0.0013892900000000 ] - [ 0.0020205500000000, -0.0012629200000000, -0.0010908100000000 ] - [ -0.0053929900000000, -0.0004996000000000, -0.0058083500000000 ] - [ 0.0025461300000000, 0.0007006400000000, -0.0007601900000000 ] - [ -0.0042482600000000, -0.0012351000000000, -0.0020273300000000 ] - [ 0.0050823200000000, -0.0009664600000000, 0.0007766800000000 ] - [ 0.0102661900000000, -0.0034729300000000, 0.0024546400000000 ] - [ 0.0026466800000000, -0.0001484800000000, -0.0002155500000000 ] - [ 0.0024804400000000, 0.0005508100000000, 0.0003359600000000 ] - [ 0.0024517200000000, 0.0008511300000000, 0.0010796300000000 ] - [ -0.0017113300000000, 0.0031764800000000, -0.0003923900000000 ] - [ -0.0032111200000000, -0.0016995200000000, 0.0020168900000000 ] - [ -0.0039199300000000, 0.0022297400000000, 0.0013227200000000 ] - [ 0.0106189300000000, 0.0003213400000000, 0.0022295400000000 ] - [ -0.0036870700000000, -0.0008274600000000, 0.0005445300000000 ] - [ -0.0017623900000000, -0.0010462600000000, 0.0009864700000000 ] - [ -0.0015451400000000, -0.0007742800000000, 0.0003746000000000 ] - [ 0.0020560800000000, -0.0001707200000000, 0.0017072200000000 ] - [ -0.0018562300000000, -0.0004285800000000, 0.0005888300000000 ] - [ 0.0016761800000000, 0.0008555400000000, 0.0002966500000000 ] - [ 0.0012887000000000, -0.0009344100000000, -0.0002775200000000 ] - [ 0.0025060800000000, -0.0009406100000000, -0.0013530300000000 ] - [ 0.0161366000000000, 0.0015607900000000, 0.0025622800000000 ] - [ 0.0014906300000000, 0.0008516300000000, -0.0009968100000000 ] - [ 0.0101283700000000, 0.0023118100000000, -0.0034534500000000 ] - [ 0.0024802200000000, 0.0012741900000000, -0.0013948500000000 ] - [ -0.0018844500000000, -0.0033608300000000, -0.0005112300000000 ] - [ 0.0017225300000000, 0.0012454700000000, 0.0010054800000000 ] - [ -0.0010082100000000, 0.0009392800000000, -0.0006530200000000 ] - [ -0.0031265800000000, 0.0009031500000000, 0.0011674100000000 ] - [ -0.0315537700000000, 0.0205348300000000, -0.0239983500000000 ] - [ -0.0010249100000000, -0.0010127800000000, -0.0006151000000000 ] - [ 0.0047257500000000, -0.0011219800000000, 0.0032587300000000 ] - [ 0.0023501200000000, -0.0010653300000000, 0.0000899400000000 ] - [ -0.0039137300000000, 0.0015356000000000, -0.0034766000000000 ] - [ -0.0312655000000000, 0.0055940800000000, 0.0004843600000000 ] - [ 0.0069766500000000, -0.0013304500000000, -0.0018035300000000 ] - [ 0.0030297800000000, -0.0024639300000000, -0.0004135500000000 ] - [ -0.0400357500000000, 0.0047800500000000, -0.0357620300000000 ] - [ -0.0035264900000000, 0.0009534500000000, -0.0017279900000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0021713400000000, -0.0016870900000000, -0.0014844100000000 ] - [ -0.0019691500000000, 0.0009278700000000, -0.0008516500000000 ] - [ 0.0004744600000000, 0.0016976600000000, 0.0034869100000000 ] - [ -0.0027136300000000, 0.0010101700000000, 0.0010494200000000 ] - [ 0.0024853500000000, 0.0006511500000000, 0.0005002600000000 ] - [ 0.0014943300000000, -0.0002409700000000, -0.0000977200000000 ] - [ -0.0016515700000000, -0.0011472300000000, 0.0007411100000000 ] - [ 0.0009053800000000, 0.0010091500000000, -0.0043771200000000 ] - [ 0.0856216500000000, -0.0669519700000000, -0.0212837300000000 ] - [ 0.0010198100000000, 0.0013561100000000, 0.0008452500000000 ] - [ -0.0102617300000000, -0.0045536100000000, -0.0008162300000000 ] - [ -0.0037032100000000, 0.0032273400000000, -0.0002693100000000 ] - [ 0.0019094300000000, 0.0022685200000000, -0.0012514600000000 ] - [ -0.0012801900000000, 0.0014004100000000, 0.0004400600000000 ] - [ 0.0032029100000000, -0.0017174900000000, 0.0013338700000000 ] - [ -0.0016755100000000, -0.0011358100000000, 0.0008623000000000 ] - [ -0.1159128700000000, 0.0715762900000000, 0.0224486500000000 ] - [ -0.0000449800000000, -0.0003387500000000, 0.0000373200000000 ] - [ -0.0002322300000000, 0.0019071000000000, -0.0007801500000000 ] - [ 0.0003284700000000, -0.0001056600000000, 0.0000220300000000 ] - [ 0.0006999800000000, -0.0006243800000000, 0.0006099000000000 ] - [ 0.0002276200000000, -0.0009036400000000, 0.0000891800000000 ] - [ -0.0001596500000000, 0.0000989500000000, -0.0000684700000000 ] - [ 0.0007625100000000, 0.0003536600000000, -0.0003040800000000 ] - [ 0.0001396100000000, -0.0005170900000000, -0.0006400500000000 ] - [ 0.0019840100000000, -0.0003806200000000, -0.0005946300000000 ] - [ -0.0068200500000000, 0.0051121800000000, 0.0021073300000000 ] - [ 0.0042432400000000, 0.0021731500000000, -0.0038309000000000 ] - [ -0.0002331700000000, -0.0007843000000000, 0.0004479900000000 ] - [ -0.0010494800000000, -0.0006777800000000, -0.0007314400000000 ] - [ -0.0005692200000000, 0.0004244300000000, 0.0008811700000000 ] - [ 0.0315336700000000, -0.0031587200000000, 0.0101896200000000 ] - [ -0.0009848900000000, 0.0005839400000000, -0.0001019800000000 ] - [ 0.0001205100000000, 0.0001047400000000, -0.0002471500000000 ] - [ -0.0014834200000000, 0.0009165500000000, -0.0010641500000000 ] - [ 0.0012405600000000, -0.0005968900000000, -0.0000351600000000 ] - [ -0.0004304000000000, 0.0001046300000000, -0.0004759200000000 ] - [ 0.0002399900000000, 0.0007825700000000, -0.0002049900000000 ] - [ 0.0021955500000000, -0.0009225700000000, 0.0002588800000000 ] - [ 0.0003525200000000, -0.0002657000000000, -0.0003643600000000 ] - [ 0.0003411000000000, 0.0003982000000000, 0.0001205700000000 ] - [ 0.0008194700000000, -0.0001099700000000, 0.0002856200000000 ] - [ 0.0001147600000000, 0.0003573500000000, -0.0000990900000000 ] - [ -0.0002680100000000, 0.0000803700000000, -0.0004580200000000 ] - [ -0.0003786400000000, -0.0004921300000000, 0.0001425600000000 ] - [ 0.0070867400000000, 0.0033296800000000, -0.0002702700000000 ] - [ -0.0009954500000000, 0.0002881200000000, 0.0011655000000000 ] - [ -0.0004762500000000, -0.0004048200000000, 0.0001284200000000 ] - [ -0.0000344500000000, -0.0004060300000000, -0.0000853900000000 ] - [ 0.0000640100000000, -0.0003668200000000, 0.0001929900000000 ] - [ -0.0000379600000000, -0.0003476800000000, 0.0002802800000000 ] - [ 0.0003474700000000, 0.0002569100000000, 0.0001937300000000 ] - [ 0.0010269200000000, -0.0012162200000000, -0.0008308000000000 ] - [ 0.0008495200000000, -0.0005046400000000, -0.0005147300000000 ] - [ 0.0022842500000000, 0.0008000500000000, 0.0004872000000000 ] - [ 0.0006652600000000, 0.0007308700000000, -0.0008817300000000 ] - [ 0.0060378200000000, 0.0024481200000000, 0.0006821300000000 ] - [ 0.0003337800000000, 0.0001674600000000, -0.0001043800000000 ] - [ 0.0000533800000000, -0.0007406900000000, -0.0000176000000000 ] - [ 0.0003933400000000, 0.0001056300000000, 0.0000822100000000 ] - [ 0.0000351100000000, -0.0000265300000000, -0.0001435900000000 ] - [ -0.0012218700000000, 0.0008924600000000, -0.0004208500000000 ] - [ 0.0007418500000000, -0.0038328800000000, 0.0061790500000000 ] - [ 0.0000300400000000, -0.0002817200000000, -0.0002793900000000 ] - [ -0.0000027400000000, 0.0003399700000000, 0.0001110400000000 ] - [ 0.0004389800000000, -0.0001770000000000, 0.0001755600000000 ] - [ -0.0004226000000000, 0.0004713800000000, -0.0007596500000000 ] - [ -0.0005833000000000, -0.0110966400000000, -0.0087378800000000 ] - [ -0.0000742300000000, 0.0008693000000000, 0.0004847100000000 ] - [ 0.0028939000000000, -0.0036519300000000, 0.0004364600000000 ] - [ -0.0072862500000000, 0.0017609500000000, -0.0039163100000000 ] - [ -0.0006108700000000, -0.0006174000000000, -0.0001045800000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0021775700000000, 0.0016668400000000, 0.0014723500000000 ] - [ 0.0019747600000000, -0.0009192100000000, 0.0008463800000000 ] - [ -0.0005163300000000, -0.0016711600000000, -0.0034613800000000 ] - [ 0.0027090300000000, -0.0010056500000000, -0.0010408500000000 ] - [ -0.0024922200000000, -0.0006636100000000, -0.0005055700000000 ] - [ -0.0015105500000000, 0.0002315500000000, 0.0001075200000000 ] - [ 0.0016671000000000, 0.0011424700000000, -0.0007400700000000 ] - [ -0.0009456400000000, -0.0009990300000000, 0.0043757600000000 ] - [ -0.0834930300000000, 0.0638577600000000, 0.0202531300000000 ] - [ -0.0011762400000000, -0.0015157500000000, -0.0006839100000000 ] - [ 0.0104502800000000, 0.0047652400000000, 0.0006622500000000 ] - [ 0.0035483300000000, -0.0030848900000000, 0.0001041400000000 ] - [ -0.0020483700000000, -0.0020399300000000, 0.0013983800000000 ] - [ 0.0011153300000000, -0.0015625300000000, -0.0006062500000000 ] - [ -0.0030226000000000, 0.0015567300000000, -0.0011645100000000 ] - [ 0.0018330900000000, 0.0009752900000000, -0.0010248300000000 ] - [ 0.1133055900000000, -0.0681214100000000, -0.0218947200000000 ] - [ 0.0002778800000000, 0.0002487400000000, 0.0002528400000000 ] - [ 0.0005052100000000, -0.0021569400000000, 0.0008698200000000 ] - [ -0.0000953700000000, 0.0002784100000000, -0.0001323800000000 ] - [ -0.0006471000000000, 0.0005682600000000, -0.0005558500000000 ] - [ -0.0003176200000000, 0.0006169600000000, 0.0001436100000000 ] - [ 0.0000641400000000, 0.0001900000000000, -0.0001627700000000 ] - [ -0.0006727700000000, -0.0000637600000000, 0.0005318700000000 ] - [ 0.0000904700000000, 0.0006898500000000, 0.0007505100000000 ] - [ -0.0018986200000000, 0.0000909100000000, 0.0008318300000000 ] - [ 0.0066179100000000, -0.0049066900000000, -0.0023696600000000 ] - [ -0.0041290800000000, -0.0024131500000000, 0.0036595200000000 ] - [ 0.0004118500000000, 0.0009038400000000, -0.0002158200000000 ] - [ 0.0009387100000000, 0.0009114200000000, 0.0005567000000000 ] - [ 0.0006693600000000, -0.0001901900000000, -0.0010473500000000 ] - [ -0.0307462300000000, 0.0029812300000000, -0.0099422100000000 ] - [ 0.0006888400000000, -0.0003558600000000, 0.0001921300000000 ] - [ -0.0001751700000000, -0.0000510500000000, 0.0003036800000000 ] - [ 0.0015695300000000, -0.0006210100000000, 0.0007974400000000 ] - [ -0.0009535000000000, 0.0003717500000000, -0.0000564000000000 ] - [ 0.0001944000000000, 0.0000671400000000, 0.0005907000000000 ] - [ -0.0005276300000000, -0.0010297600000000, 0.0001179700000000 ] - [ -0.0023777900000000, 0.0010407700000000, -0.0000279800000000 ] - [ -0.0000621100000000, 0.0004940100000000, 0.0002718800000000 ] - [ -0.0006316300000000, -0.0001682000000000, -0.0002117200000000 ] - [ -0.0005890200000000, -0.0000627500000000, -0.0003988200000000 ] - [ 0.0001019000000000, -0.0002632000000000, -0.0001938000000000 ] - [ 0.0000925900000000, -0.0001899400000000, 0.0002232100000000 ] - [ 0.0004359600000000, 0.0004299800000000, -0.0001986700000000 ] - [ -0.0070936400000000, -0.0036250900000000, 0.0004966300000000 ] - [ 0.0012109300000000, -0.0004787900000000, -0.0010454300000000 ] - [ 0.0005314800000000, 0.0004590700000000, -0.0001818200000000 ] - [ -0.0000659300000000, 0.0001085600000000, -0.0001372300000000 ] - [ -0.0001550300000000, 0.0006563700000000, 0.0000390900000000 ] - [ 0.0003251200000000, 0.0005783200000000, -0.0001888700000000 ] - [ -0.0005226100000000, -0.0003691900000000, 0.0000396000000000 ] - [ -0.0008562500000000, 0.0011070800000000, 0.0010668700000000 ] - [ -0.0009653600000000, 0.0002737900000000, 0.0006906800000000 ] - [ -0.0025206500000000, -0.0007160600000000, -0.0001998500000000 ] - [ -0.0008990500000000, -0.0005578600000000, 0.0007734500000000 ] - [ -0.0062092600000000, -0.0025368900000000, -0.0006673400000000 ] - [ -0.0004474200000000, 0.0000636200000000, 0.0002793100000000 ] - [ 0.0001111100000000, 0.0008421000000000, -0.0002175900000000 ] - [ -0.0003381300000000, -0.0000483700000000, -0.0000251000000000 ] - [ 0.0001362500000000, -0.0000857400000000, -0.0000888700000000 ] - [ 0.0009951200000000, -0.0009902000000000, 0.0001306800000000 ] - [ -0.0009710700000000, 0.0036582600000000, -0.0060341300000000 ] - [ 0.0001963100000000, 0.0001877300000000, -0.0000115900000000 ] - [ 0.0001181700000000, -0.0001090600000000, 0.0000645400000000 ] - [ -0.0006714600000000, 0.0000856300000000, 0.0001163200000000 ] - [ 0.0003599600000000, -0.0004106300000000, 0.0007031400000000 ] - [ 0.0003046000000000, 0.0107311600000000, 0.0087190300000000 ] - [ -0.0001520300000000, -0.0010579000000000, -0.0006059300000000 ] - [ -0.0026767400000000, 0.0037783000000000, -0.0001501700000000 ] - [ 0.0073419200000000, -0.0019448400000000, 0.0038233900000000 ] - [ 0.0005024100000000, 0.0003771000000000, -0.0000668800000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004494900000000, 0.0014359000000000, 0.0001835200000000 ] - [ 0.0015682900000000, -0.0013210900000000, 0.0008746500000000 ] - [ 0.0008908300000000, 0.0003664000000000, -0.0036839700000000 ] - [ 0.0022800200000000, -0.0017813400000000, -0.0010652100000000 ] - [ -0.0025187600000000, -0.0026611600000000, -0.0024926500000000 ] - [ -0.0015938200000000, -0.0019522200000000, 0.0024247400000000 ] - [ 0.0004939600000000, 0.0020736300000000, -0.0000464200000000 ] - [ 0.0011685700000000, 0.0005487900000000, 0.0058388400000000 ] - [ -0.0686436800000000, 0.0907991600000000, 0.0234949400000000 ] - [ -0.0010783500000000, -0.0026358200000000, -0.0008557300000000 ] - [ 0.0035581400000000, 0.0036898300000000, 0.0003993200000000 ] - [ 0.0039042200000000, -0.0045799100000000, 0.0000943800000000 ] - [ -0.0034935700000000, -0.0104590900000000, 0.0021777300000000 ] - [ 0.0007956700000000, -0.0026133200000000, -0.0006274500000000 ] - [ -0.0015473600000000, 0.0033821200000000, -0.0016574700000000 ] - [ 0.0009836300000000, 0.0019316800000000, -0.0012163800000000 ] - [ 0.0679483800000000, -0.1209856000000000, -0.0424328800000000 ] - [ 0.0005423900000000, 0.0006674000000000, 0.0001402900000000 ] - [ 0.0039978700000000, 0.0043000700000000, -0.0022891700000000 ] - [ -0.0000300000000000, 0.0004792800000000, -0.0002618800000000 ] - [ -0.0005033400000000, 0.0007906600000000, -0.0006660700000000 ] - [ -0.0003163700000000, 0.0010585400000000, 0.0002495600000000 ] - [ 0.0000495300000000, 0.0004975800000000, 0.0002357300000000 ] - [ -0.0005585200000000, -0.0001484000000000, 0.0006814700000000 ] - [ -0.0001283800000000, 0.0009969600000000, 0.0008325900000000 ] - [ -0.0005164200000000, -0.0002994200000000, 0.0001488800000000 ] - [ 0.0078424500000000, 0.0238920000000000, 0.0015336500000000 ] - [ -0.0060079000000000, -0.0060931500000000, 0.0059799700000000 ] - [ 0.0009300500000000, 0.0020146100000000, -0.0003575100000000 ] - [ 0.0008916100000000, 0.0011638300000000, 0.0007412200000000 ] - [ 0.0003572700000000, -0.0003530000000000, -0.0006348900000000 ] - [ -0.0066889300000000, -0.0087953800000000, -0.0046703000000000 ] - [ 0.0005209600000000, -0.0010646400000000, 0.0009677200000000 ] - [ 0.0001103200000000, -0.0002618800000000, -0.0000005300000000 ] - [ 0.0005241800000000, -0.0011353400000000, -0.0011864900000000 ] - [ -0.0009562500000000, 0.0002209200000000, -0.0001198200000000 ] - [ 0.0000417800000000, -0.0004719900000000, 0.0005230500000000 ] - [ -0.0000211900000000, -0.0004182800000000, -0.0001000100000000 ] - [ -0.0010648600000000, 0.0000339500000000, -0.0000332700000000 ] - [ 0.0000854000000000, 0.0007769200000000, 0.0004222800000000 ] - [ -0.0006995600000000, -0.0004972000000000, -0.0003144700000000 ] - [ -0.0006457300000000, -0.0001495300000000, -0.0004609200000000 ] - [ 0.0010084300000000, -0.0000756600000000, -0.0002296900000000 ] - [ -0.0002223800000000, -0.0004156500000000, 0.0004085100000000 ] - [ -0.0008757400000000, 0.0022936400000000, 0.0004447400000000 ] - [ -0.0003460500000000, -0.0019002300000000, -0.0010155400000000 ] - [ 0.0049290000000000, 0.0070638700000000, -0.0003477400000000 ] - [ 0.0005661800000000, 0.0005938900000000, -0.0003803800000000 ] - [ 0.0008684800000000, 0.0008886000000000, -0.0009462200000000 ] - [ -0.0001783500000000, 0.0009414400000000, -0.0000057600000000 ] - [ 0.0000717200000000, 0.0010087800000000, -0.0003962000000000 ] - [ -0.0004003800000000, -0.0003139700000000, 0.0000618200000000 ] - [ -0.0010759000000000, 0.0014442800000000, 0.0012850200000000 ] - [ -0.0008343700000000, 0.0004096300000000, 0.0007853700000000 ] - [ -0.0015399900000000, -0.0003432800000000, -0.0001994200000000 ] - [ -0.0010265300000000, -0.0009084400000000, 0.0008910200000000 ] - [ -0.0018605900000000, -0.0021258100000000, 0.0005112400000000 ] - [ -0.0002612600000000, 0.0001688400000000, 0.0001643300000000 ] - [ 0.0008812200000000, 0.0019456800000000, 0.0001639700000000 ] - [ -0.0001573500000000, 0.0001411000000000, 0.0001432600000000 ] - [ 0.0001168200000000, -0.0000329500000000, -0.0001054300000000 ] - [ 0.0010692100000000, -0.0013892700000000, 0.0001574100000000 ] - [ -0.0023557000000000, 0.0040872700000000, -0.0060203400000000 ] - [ 0.0003279000000000, 0.0004010400000000, 0.0000225500000000 ] - [ 0.0004616400000000, -0.0003416000000000, 0.0004321400000000 ] - [ -0.0003626200000000, -0.0002198000000000, 0.0002565900000000 ] - [ 0.0002738500000000, -0.0003946500000000, 0.0008979600000000 ] - [ 0.0007265500000000, 0.0095188100000000, 0.0068241800000000 ] - [ 0.0002950800000000, -0.0007007100000000, -0.0003552600000000 ] - [ -0.0046083400000000, 0.0050559800000000, -0.0001077100000000 ] - [ 0.0021156200000000, -0.0007422300000000, 0.0145113600000000 ] - [ -0.0005281900000000, 0.0014989300000000, -0.0006228100000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004438000000000, -0.0014165400000000, -0.0001796000000000 ] - [ -0.0015728500000000, 0.0013121600000000, -0.0008773500000000 ] - [ -0.0009380700000000, -0.0002804600000000, 0.0037683600000000 ] - [ -0.0022852600000000, 0.0017792600000000, 0.0010694300000000 ] - [ 0.0025236600000000, 0.0026440000000000, 0.0025058900000000 ] - [ 0.0015984900000000, 0.0019282600000000, -0.0024347000000000 ] - [ -0.0005000400000000, -0.0020711900000000, 0.0000495000000000 ] - [ -0.0011748700000000, -0.0004978100000000, -0.0058501000000000 ] - [ 0.0726850600000000, -0.0940377700000000, -0.0249590400000000 ] - [ 0.0009179300000000, 0.0024716900000000, 0.0010143000000000 ] - [ -0.0034672100000000, -0.0035701300000000, -0.0005695700000000 ] - [ -0.0040303600000000, 0.0047341300000000, -0.0002685000000000 ] - [ 0.0033043700000000, 0.0106003000000000, -0.0019926300000000 ] - [ -0.0009516700000000, 0.0024496900000000, 0.0004652100000000 ] - [ 0.0017249900000000, -0.0035295400000000, 0.0018529900000000 ] - [ -0.0008280700000000, -0.0020860600000000, 0.0010592200000000 ] - [ -0.0717638400000000, 0.1244763200000000, 0.0438968200000000 ] - [ -0.0003105900000000, -0.0007567200000000, 0.0001503500000000 ] - [ -0.0036648100000000, -0.0045085600000000, 0.0023371400000000 ] - [ 0.0002629100000000, -0.0003018100000000, 0.0001488400000000 ] - [ 0.0005563800000000, -0.0008411900000000, 0.0007171800000000 ] - [ 0.0002252800000000, -0.0013440600000000, -0.0000145200000000 ] - [ -0.0001392300000000, -0.0002068300000000, -0.0004635700000000 ] - [ 0.0006537000000000, 0.0004390300000000, -0.0004511600000000 ] - [ 0.0003603500000000, -0.0008187500000000, -0.0007195500000000 ] - [ 0.0006137900000000, 0.0000114300000000, 0.0000770000000000 ] - [ -0.0082492300000000, -0.0244006700000000, -0.0018836300000000 ] - [ 0.0061824600000000, 0.0059574800000000, -0.0062338700000000 ] - [ -0.0007575600000000, -0.0018973500000000, 0.0005910000000000 ] - [ -0.0010020000000000, -0.0009294600000000, -0.0009135800000000 ] - [ -0.0002469200000000, 0.0005883900000000, 0.0004568200000000 ] - [ 0.0064706100000000, 0.0088478200000000, 0.0046198800000000 ] - [ -0.0008110800000000, 0.0012899400000000, -0.0008776900000000 ] - [ -0.0001629900000000, 0.0003182100000000, 0.0000534400000000 ] - [ -0.0004427600000000, 0.0014339200000000, 0.0009187100000000 ] - [ 0.0012416800000000, -0.0004592600000000, 0.0000329000000000 ] - [ -0.0002776700000000, 0.0006412800000000, -0.0004174000000000 ] - [ -0.0002686700000000, 0.0002007200000000, 0.0000054100000000 ] - [ 0.0008994400000000, 0.0000725100000000, 0.0002701600000000 ] - [ 0.0002048900000000, -0.0005429800000000, -0.0005128500000000 ] - [ 0.0004099300000000, 0.0007253500000000, 0.0002230600000000 ] - [ 0.0008752600000000, -0.0000289000000000, 0.0003439400000000 ] - [ -0.0007683600000000, 0.0001604500000000, -0.0000596400000000 ] - [ 0.0000485500000000, 0.0003086200000000, -0.0006455500000000 ] - [ 0.0009289300000000, -0.0023439800000000, -0.0004979900000000 ] - [ 0.0004958400000000, 0.0016857100000000, 0.0011954000000000 ] - [ -0.0046093300000000, -0.0071161000000000, 0.0004942600000000 ] - [ -0.0005098300000000, -0.0005381900000000, 0.0003257500000000 ] - [ -0.0009517500000000, -0.0011737800000000, 0.0007092500000000 ] - [ 0.0000878100000000, -0.0006503200000000, 0.0002360700000000 ] - [ 0.0002183400000000, -0.0007737800000000, 0.0004878000000000 ] - [ 0.0002272500000000, 0.0002041500000000, 0.0001699800000000 ] - [ 0.0012472100000000, -0.0015508600000000, -0.0010479400000000 ] - [ 0.0007173800000000, -0.0006372900000000, -0.0006041600000000 ] - [ 0.0013219900000000, 0.0004445700000000, 0.0004933600000000 ] - [ 0.0007916100000000, 0.0010802900000000, -0.0010026600000000 ] - [ 0.0018474500000000, 0.0020797100000000, -0.0004527400000000 ] - [ 0.0001502500000000, 0.0000645100000000, 0.0000097300000000 ] - [ -0.0007002000000000, -0.0018266400000000, -0.0003943600000000 ] - [ 0.0002116600000000, -0.0000854000000000, -0.0000891900000000 ] - [ 0.0000583400000000, -0.0000797600000000, -0.0001278400000000 ] - [ -0.0012941800000000, 0.0012907600000000, -0.0004490300000000 ] - [ 0.0021348300000000, -0.0042855500000000, 0.0061691500000000 ] - [ -0.0000960600000000, -0.0004899900000000, -0.0003128000000000 ] - [ -0.0003442700000000, 0.0005745300000000, -0.0002534200000000 ] - [ 0.0001333400000000, 0.0001284200000000, 0.0000323100000000 ] - [ -0.0003335700000000, 0.0004551600000000, -0.0009574000000000 ] - [ -0.0010446500000000, -0.0097991600000000, -0.0067457700000000 ] - [ -0.0005285300000000, 0.0005376400000000, 0.0002488900000000 ] - [ 0.0047742200000000, -0.0048965600000000, 0.0003935600000000 ] - [ -0.0020474200000000, 0.0005646100000000, -0.0147763500000000 ] - [ 0.0004115000000000, -0.0017276300000000, 0.0004430500000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0002531200000000, -0.0001367100000000, -0.0000181200000000 ] - [ 0.0007112600000000, -0.0001499200000000, 0.0004338100000000 ] - [ -0.0009059500000000, 0.0006738400000000, 0.0032448000000000 ] - [ 0.0009848600000000, -0.0005254800000000, -0.0004613400000000 ] - [ -0.0015601600000000, -0.0021347500000000, -0.0007851400000000 ] - [ -0.0002911700000000, 0.0008704200000000, 0.0003656600000000 ] - [ 0.0009499300000000, 0.0005722100000000, -0.0003924900000000 ] - [ -0.0022312100000000, 0.0028867800000000, -0.0015708800000000 ] - [ -0.0234246200000000, 0.0260984600000000, 0.0315883100000000 ] - [ -0.0006261000000000, -0.0009129600000000, -0.0015293700000000 ] - [ 0.0024258300000000, 0.0011877700000000, 0.0037310500000000 ] - [ 0.0007806800000000, -0.0011628900000000, 0.0016813300000000 ] - [ -0.0004828200000000, -0.0003685600000000, 0.0042192400000000 ] - [ 0.0003225900000000, -0.0012513800000000, -0.0016141400000000 ] - [ -0.0020740600000000, 0.0010048400000000, -0.0070235600000000 ] - [ 0.0002681400000000, 0.0005519400000000, -0.0024227900000000 ] - [ 0.0221158000000000, -0.0429970100000000, -0.0515649900000000 ] - [ 0.0001960600000000, 0.0001580100000000, 0.0004217700000000 ] - [ -0.0019928200000000, -0.0042610200000000, 0.0001033700000000 ] - [ 0.0000542000000000, 0.0001408700000000, -0.0000056100000000 ] - [ -0.0002271500000000, 0.0002213300000000, -0.0002543300000000 ] - [ -0.0005342300000000, 0.0004973500000000, -0.0004949600000000 ] - [ -0.0000081500000000, 0.0003463400000000, 0.0000595900000000 ] - [ -0.0002054100000000, 0.0000908600000000, 0.0004909600000000 ] - [ -0.0000659800000000, 0.0004798300000000, 0.0005838800000000 ] - [ -0.0003537900000000, -0.0003294600000000, 0.0000286500000000 ] - [ 0.0016492800000000, 0.0020742300000000, -0.0047883500000000 ] - [ -0.0022018700000000, -0.0000962000000000, 0.0007921700000000 ] - [ 0.0004228800000000, 0.0005352900000000, -0.0002677500000000 ] - [ 0.0008595400000000, 0.0009489000000000, 0.0006984600000000 ] - [ 0.0004736600000000, -0.0002428000000000, -0.0000536900000000 ] - [ 0.0078346700000000, -0.0039390400000000, -0.0054901600000000 ] - [ 0.0006016400000000, -0.0003695700000000, 0.0012206800000000 ] - [ -0.0002781100000000, 0.0000363000000000, 0.0004660900000000 ] - [ 0.0016867500000000, -0.0017287600000000, 0.0054161700000000 ] - [ -0.0004462000000000, 0.0004721700000000, -0.0006263700000000 ] - [ -0.0001261300000000, 0.0005877300000000, 0.0016747300000000 ] - [ -0.0004141900000000, -0.0004037400000000, -0.0002128500000000 ] - [ -0.0002347600000000, 0.0002089500000000, -0.0002597300000000 ] - [ 0.0001882300000000, 0.0004032800000000, 0.0003015200000000 ] - [ 0.0001364900000000, 0.0002877000000000, 0.0003908900000000 ] - [ -0.0000313700000000, -0.0003126600000000, -0.0005156600000000 ] - [ 0.0000136700000000, 0.0001200700000000, -0.0006107200000000 ] - [ -0.0004293000000000, -0.0005874300000000, 0.0013518800000000 ] - [ 0.0002180600000000, 0.0004124000000000, -0.0003448600000000 ] - [ -0.0047381900000000, -0.0023181700000000, -0.0010269700000000 ] - [ 0.0023129500000000, 0.0034005800000000, -0.0017500600000000 ] - [ -0.0001702200000000, -0.0001779000000000, 0.0004967100000000 ] - [ -0.0001049400000000, -0.0003271500000000, -0.0002935500000000 ] - [ 0.0003988600000000, -0.0000192500000000, 0.0006960400000000 ] - [ 0.0002880400000000, 0.0002907100000000, 0.0000177200000000 ] - [ -0.0001655500000000, -0.0001109200000000, 0.0002063800000000 ] - [ -0.0008713100000000, 0.0011223200000000, 0.0016503400000000 ] - [ -0.0003019100000000, 0.0000668700000000, 0.0001105200000000 ] - [ -0.0008343000000000, -0.0003123500000000, -0.0000938600000000 ] - [ -0.0009494500000000, -0.0007128300000000, 0.0009956500000000 ] - [ 0.0020455100000000, 0.0006915600000000, -0.0009796400000000 ] - [ -0.0002048200000000, 0.0000542800000000, 0.0003008500000000 ] - [ -0.0000129700000000, 0.0003385800000000, -0.0001952100000000 ] - [ -0.0000163900000000, 0.0001999700000000, 0.0002190900000000 ] - [ 0.0001148300000000, -0.0000668900000000, 0.0000737500000000 ] - [ 0.0000470300000000, -0.0002520700000000, 0.0013795400000000 ] - [ -0.0000792500000000, 0.0022089100000000, -0.0059711800000000 ] - [ 0.0002050600000000, 0.0001169800000000, -0.0000095700000000 ] - [ 0.0008162200000000, -0.0000316000000000, 0.0007927200000000 ] - [ -0.0001483100000000, -0.0001178500000000, 0.0004167600000000 ] - [ 0.0002654500000000, -0.0004630900000000, 0.0009576000000000 ] - [ -0.0000537900000000, 0.0018109000000000, 0.0027028800000000 ] - [ 0.0002417400000000, -0.0003951100000000, -0.0005273500000000 ] - [ -0.0000839400000000, 0.0003746900000000, -0.0010783800000000 ] - [ -0.0012806000000000, 0.0147982400000000, 0.0233525600000000 ] - [ -0.0002152900000000, -0.0001269500000000, -0.0004004800000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0002606900000000, 0.0001488300000000, 0.0000357100000000 ] - [ -0.0007050500000000, 0.0001453300000000, -0.0004219900000000 ] - [ 0.0007790000000000, -0.0005107100000000, -0.0030000100000000 ] - [ -0.0009637900000000, 0.0005172800000000, 0.0004443700000000 ] - [ 0.0015457400000000, 0.0021360700000000, 0.0007565700000000 ] - [ 0.0002862100000000, -0.0008702700000000, -0.0003394200000000 ] - [ -0.0009419800000000, -0.0005618300000000, 0.0003783900000000 ] - [ 0.0022096300000000, -0.0028570600000000, 0.0014973600000000 ] - [ 0.0237006700000000, -0.0261993900000000, -0.0312679300000000 ] - [ 0.0004508900000000, 0.0007338600000000, 0.0016781200000000 ] - [ -0.0022514800000000, -0.0010183500000000, -0.0038640500000000 ] - [ -0.0009300700000000, 0.0013061800000000, -0.0018244100000000 ] - [ 0.0003122700000000, 0.0005125100000000, -0.0040449600000000 ] - [ -0.0004635400000000, 0.0010665000000000, 0.0014378800000000 ] - [ 0.0021849400000000, -0.0011493100000000, 0.0071474200000000 ] - [ -0.0000888900000000, -0.0006995700000000, 0.0022445600000000 ] - [ -0.0222027200000000, 0.0432963500000000, 0.0514497400000000 ] - [ 0.0000354800000000, -0.0002451200000000, -0.0001303600000000 ] - [ 0.0023042900000000, 0.0040541100000000, -0.0000148700000000 ] - [ 0.0001767900000000, 0.0000361800000000, -0.0001085100000000 ] - [ 0.0002785800000000, -0.0002728300000000, 0.0003067900000000 ] - [ 0.0004343500000000, -0.0007750900000000, 0.0007134500000000 ] - [ -0.0000814100000000, -0.0000556400000000, -0.0002924700000000 ] - [ 0.0002900600000000, 0.0001968000000000, -0.0002520100000000 ] - [ 0.0002972800000000, -0.0002992900000000, -0.0004633600000000 ] - [ 0.0004383900000000, 0.0000396000000000, 0.0001980700000000 ] - [ -0.0018334900000000, -0.0018296000000000, 0.0045068800000000 ] - [ 0.0022876400000000, -0.0001802100000000, -0.0009184900000000 ] - [ -0.0002421500000000, -0.0004137800000000, 0.0004984600000000 ] - [ -0.0009579700000000, -0.0007035100000000, -0.0008639400000000 ] - [ -0.0003508300000000, 0.0004709600000000, -0.0001297500000000 ] - [ -0.0079952600000000, 0.0039003000000000, 0.0053121200000000 ] - [ -0.0008786600000000, 0.0005972100000000, -0.0011213400000000 ] - [ 0.0002192100000000, 0.0000181700000000, -0.0004095800000000 ] - [ -0.0015759500000000, 0.0019757900000000, -0.0055605800000000 ] - [ 0.0007258400000000, -0.0006965800000000, 0.0005261900000000 ] - [ -0.0001001200000000, -0.0004070900000000, -0.0015519900000000 ] - [ 0.0001221100000000, 0.0001731600000000, 0.0001172300000000 ] - [ 0.0000528900000000, -0.0000950200000000, 0.0004914200000000 ] - [ 0.0000987500000000, -0.0001671300000000, -0.0003878900000000 ] - [ -0.0004315200000000, -0.0000597400000000, -0.0004800800000000 ] - [ 0.0002618800000000, 0.0001375700000000, 0.0004017100000000 ] - [ 0.0002164100000000, -0.0000306600000000, 0.0003188500000000 ] - [ 0.0002521700000000, 0.0004670500000000, -0.0015799300000000 ] - [ -0.0001635800000000, -0.0004607400000000, 0.0002868700000000 ] - [ 0.0047984900000000, 0.0020585700000000, 0.0011805300000000 ] - [ -0.0020638400000000, -0.0035522400000000, 0.0018364600000000 ] - [ 0.0002302900000000, 0.0002387200000000, -0.0005513500000000 ] - [ 0.0000132600000000, 0.0000412500000000, 0.0000638700000000 ] - [ -0.0004923500000000, 0.0003146400000000, -0.0004616200000000 ] - [ 0.0000030900000000, -0.0000580200000000, 0.0000720900000000 ] - [ -0.0000107100000000, -0.0000022200000000, 0.0000261100000000 ] - [ 0.0010254400000000, -0.0012098300000000, -0.0013949900000000 ] - [ 0.0001867100000000, -0.0002961200000000, 0.0000623100000000 ] - [ 0.0005936900000000, 0.0004027200000000, 0.0003818200000000 ] - [ 0.0007031900000000, 0.0008757300000000, -0.0010962700000000 ] - [ -0.0021027200000000, -0.0007480300000000, 0.0010377200000000 ] - [ 0.0000883700000000, 0.0001771500000000, -0.0001228500000000 ] - [ 0.0001862900000000, -0.0002202000000000, -0.0000406200000000 ] - [ 0.0000675100000000, -0.0001427800000000, -0.0001642500000000 ] - [ 0.0000595200000000, -0.0000435100000000, -0.0003058100000000 ] - [ -0.0002710200000000, 0.0001547000000000, -0.0016611500000000 ] - [ -0.0001633700000000, -0.0023779700000000, 0.0060799900000000 ] - [ 0.0000270500000000, -0.0002054900000000, -0.0002789400000000 ] - [ -0.0007056100000000, 0.0002621000000000, -0.0006156300000000 ] - [ -0.0000845600000000, 0.0000270800000000, -0.0001253100000000 ] - [ -0.0003125000000000, 0.0005110300000000, -0.0010033700000000 ] - [ -0.0002265400000000, -0.0019121700000000, -0.0025235600000000 ] - [ -0.0004719700000000, 0.0002203200000000, 0.0004153400000000 ] - [ 0.0003159700000000, -0.0002861100000000, 0.0013601000000000 ] - [ 0.0014379700000000, -0.0155000500000000, -0.0241168200000000 ] - [ 0.0001046300000000, -0.0001005500000000, 0.0002259400000000 ]- atom: 18 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0022507400000000, -0.0010992200000000, -0.0009402900000000 ] - [ -0.0036782900000000, 0.0012008200000000, -0.0011383900000000 ] - [ 0.0021549900000000, -0.0001296400000000, -0.0003438600000000 ] - [ -0.0038073400000000, 0.0014313100000000, 0.0009339900000000 ] - [ 0.0040531300000000, -0.0008299300000000, -0.0049689600000000 ] - [ 0.0028573600000000, -0.0014490400000000, 0.0047039200000000 ] - [ -0.0022526800000000, -0.0017790400000000, 0.0007715600000000 ] - [ 0.0021374200000000, -0.0009590400000000, 0.0001369400000000 ] - [ -0.0018413700000000, -0.0014982500000000, 0.0003445300000000 ] - [ -0.0164374500000000, 0.0056295400000000, 0.0006404700000000 ] - [ 0.0012135800000000, -0.0002249300000000, 0.0003529600000000 ] - [ 0.0028999300000000, 0.0005698200000000, 0.0007788500000000 ] - [ -0.0025271000000000, 0.0009480900000000, 0.0008999900000000 ] - [ 0.0683772900000000, 0.0333508300000000, -0.0055166000000000 ] - [ -0.0028222100000000, -0.0040791800000000, 0.0006187300000000 ] - [ 0.0018907900000000, -0.0009091700000000, -0.0003009000000000 ] - [ -0.0002500500000000, 0.0004824200000000, -0.0000368200000000 ] - [ -0.1127867900000000, -0.0381399600000000, 0.0150260700000000 ] - [ 0.0002936000000000, -0.0002785500000000, -0.0000241800000000 ] - [ 0.0235765500000000, -0.0037354600000000, 0.0143834600000000 ] - [ -0.0003858100000000, 0.0001235200000000, -0.0008296200000000 ] - [ -0.0014428300000000, -0.0008116400000000, -0.0000546700000000 ] - [ 0.0020340400000000, -0.0002494100000000, -0.0012401200000000 ] - [ 0.0001142300000000, -0.0000167900000000, -0.0000118200000000 ] - [ 0.0056481900000000, -0.0008393200000000, 0.0011349200000000 ] - [ -0.0000486400000000, -0.0000798000000000, 0.0002782600000000 ] - [ 0.0009337000000000, 0.0012060500000000, -0.0007846500000000 ] - [ 0.0007148900000000, 0.0001680600000000, -0.0004652300000000 ] - [ -0.0010165800000000, -0.0011213300000000, 0.0002752600000000 ] - [ 0.0043607800000000, -0.0040770600000000, -0.0021536100000000 ] - [ 0.0009471200000000, -0.0000569000000000, -0.0005491400000000 ] - [ 0.0003868000000000, 0.0003520500000000, 0.0002068700000000 ] - [ 0.0001330500000000, 0.0005297400000000, -0.0003746500000000 ] - [ -0.0015649500000000, 0.0004493200000000, 0.0007960100000000 ] - [ 0.0002809500000000, 0.0010819700000000, -0.0002019800000000 ] - [ -0.0000904500000000, 0.0000093800000000, 0.0001500000000000 ] - [ 0.0002549500000000, 0.0005039200000000, 0.0006221500000000 ] - [ -0.0010900900000000, -0.0002012200000000, -0.0000450300000000 ] - [ -0.0001690500000000, 0.0002683200000000, 0.0000285400000000 ] - [ 0.0130448500000000, -0.0076422600000000, -0.0133304700000000 ] - [ -0.0002412100000000, 0.0012345900000000, 0.0000010100000000 ] - [ -0.0000589300000000, -0.0001125400000000, -0.0008839300000000 ] - [ 0.0008452400000000, -0.0002617800000000, -0.0001200200000000 ] - [ 0.0026951100000000, 0.0046440700000000, -0.0003135900000000 ] - [ 0.0007717500000000, -0.0007628900000000, -0.0008971400000000 ] - [ -0.0005516100000000, 0.0000575700000000, -0.0001926100000000 ] - [ 0.0002920200000000, -0.0001345500000000, -0.0002933100000000 ] - [ 0.0010941100000000, -0.0019377300000000, 0.0007239100000000 ] - [ 0.0010164000000000, -0.0001662500000000, -0.0005269900000000 ] - [ -0.0059879000000000, 0.0029544300000000, -0.0077297400000000 ] - [ 0.0034511200000000, -0.0000605800000000, -0.0007665200000000 ] - [ -0.0000750800000000, -0.0009420400000000, 0.0002189300000000 ] - [ -0.0065720700000000, 0.0080168500000000, 0.0018515300000000 ] - [ -0.0003612100000000, 0.0001710600000000, 0.0009897300000000 ] - [ -0.0002099400000000, -0.0000923600000000, 0.0000425900000000 ] - [ -0.0001981700000000, 0.0007978800000000, -0.0000913700000000 ] - [ -0.0001902800000000, 0.0000900600000000, -0.0000746600000000 ] - [ 0.0095348700000000, 0.0019820800000000, -0.0107533100000000 ] - [ 0.0006427700000000, 0.0003041500000000, -0.0000847900000000 ] - [ 0.0047770000000000, 0.0052999100000000, 0.0079101100000000 ] - [ 0.0024908500000000, -0.0014889700000000, 0.0005977900000000 ] - [ -0.0009730300000000, 0.0008848500000000, 0.0000315400000000 ] - [ 0.0004598900000000, -0.0000089500000000, -0.0000656000000000 ] - [ 0.0036977700000000, 0.0007320500000000, 0.0001469100000000 ] - [ -0.0011161000000000, 0.0005941700000000, -0.0003813400000000 ] - [ 0.0001554900000000, 0.0002226300000000, 0.0001797400000000 ] - [ 0.0009751400000000, -0.0000190600000000, 0.0003687100000000 ] - [ 0.0006257200000000, 0.0000007200000000, 0.0000817800000000 ] - [ -0.0007167900000000, -0.0001168200000000, -0.0001907300000000 ] - [ -0.0005771800000000, 0.0002830400000000, 0.0000536400000000 ] - [ 0.0001790100000000, 0.0004350400000000, -0.0000004200000000 ] - [ 0.0002794700000000, -0.0006986700000000, 0.0003956400000000 ]- atom: 18 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0022549400000000, 0.0011148500000000, 0.0009507200000000 ] - [ 0.0036861600000000, -0.0012197800000000, 0.0011551600000000 ] - [ -0.0021442900000000, 0.0001299700000000, 0.0003431100000000 ] - [ 0.0038106500000000, -0.0014493000000000, -0.0009458300000000 ] - [ -0.0040006000000000, 0.0008488500000000, 0.0050203300000000 ] - [ -0.0028057800000000, 0.0014688500000000, -0.0047511700000000 ] - [ 0.0022573800000000, 0.0017994300000000, -0.0007818200000000 ] - [ -0.0021264100000000, 0.0009570200000000, -0.0001357900000000 ] - [ 0.0020294400000000, 0.0016715900000000, -0.0001889900000000 ] - [ 0.0162138900000000, -0.0057353100000000, -0.0004580600000000 ] - [ -0.0010717600000000, 0.0003884200000000, -0.0005156600000000 ] - [ -0.0030953900000000, -0.0004159900000000, -0.0009515100000000 ] - [ 0.0023835100000000, -0.0007904200000000, -0.0007495400000000 ] - [ -0.0723698200000000, -0.0365231500000000, 0.0062252100000000 ] - [ 0.0030048300000000, 0.0039238800000000, -0.0004539300000000 ] - [ -0.0017843900000000, 0.0007885800000000, 0.0001615700000000 ] - [ 0.0000733900000000, -0.0003701400000000, -0.0001959600000000 ] - [ 0.1172575200000000, 0.0407159300000000, -0.0154789500000000 ] - [ -0.0000045100000000, 0.0000463200000000, 0.0001158300000000 ] - [ -0.0238936300000000, 0.0040050100000000, -0.0149105000000000 ] - [ 0.0004497200000000, -0.0001824400000000, 0.0008891700000000 ] - [ 0.0013694400000000, 0.0005352100000000, 0.0003105400000000 ] - [ -0.0021225400000000, 0.0005369300000000, 0.0010031100000000 ] - [ -0.0000151500000000, 0.0003086600000000, 0.0002368700000000 ] - [ -0.0053308900000000, 0.0010239700000000, -0.0009693400000000 ] - [ 0.0001451800000000, -0.0002100100000000, -0.0000491300000000 ] - [ -0.0011749500000000, -0.0011280600000000, 0.0005008300000000 ] - [ -0.0006042000000000, -0.0004015300000000, 0.0002926100000000 ] - [ 0.0012010200000000, 0.0012414700000000, -0.0000437100000000 ] - [ -0.0044482300000000, 0.0042362900000000, 0.0019087900000000 ] - [ -0.0008339200000000, 0.0002902800000000, 0.0003740400000000 ] - [ -0.0004428500000000, -0.0004102500000000, -0.0002638000000000 ] - [ -0.0004248000000000, -0.0003035100000000, 0.0004669000000000 ] - [ 0.0015425400000000, -0.0004326400000000, -0.0007521400000000 ] - [ -0.0001971900000000, -0.0007992700000000, -0.0000356800000000 ] - [ 0.0003875200000000, -0.0002395900000000, -0.0002419800000000 ] - [ -0.0004872000000000, -0.0003312100000000, -0.0005091000000000 ] - [ 0.0008092700000000, -0.0000315200000000, -0.0000436300000000 ] - [ -0.0000024400000000, -0.0001571600000000, 0.0002050700000000 ] - [ -0.0129589900000000, 0.0080259900000000, 0.0135090800000000 ] - [ -0.0000437100000000, -0.0010116400000000, -0.0000942800000000 ] - [ 0.0002978000000000, -0.0000597300000000, 0.0007725600000000 ] - [ -0.0006136900000000, 0.0003516000000000, -0.0001701900000000 ] - [ -0.0028751100000000, -0.0047392000000000, 0.0000878200000000 ] - [ -0.0007246600000000, 0.0007154900000000, 0.0008474000000000 ] - [ 0.0006714500000000, -0.0002896600000000, 0.0003723700000000 ] - [ -0.0000617700000000, -0.0000417300000000, 0.0004062300000000 ] - [ -0.0010346700000000, 0.0019635500000000, -0.0007629600000000 ] - [ -0.0011112700000000, -0.0001256200000000, 0.0003063400000000 ] - [ 0.0060075500000000, -0.0026049700000000, 0.0079369700000000 ] - [ -0.0031313800000000, 0.0003072400000000, 0.0008295500000000 ] - [ -0.0000875400000000, 0.0008363200000000, 0.0000149600000000 ] - [ 0.0068681600000000, -0.0080734000000000, -0.0016327500000000 ] - [ 0.0002591100000000, -0.0004056700000000, -0.0008254700000000 ] - [ -0.0000135100000000, 0.0001870400000000, 0.0002484100000000 ] - [ -0.0000286400000000, -0.0006305200000000, -0.0000192600000000 ] - [ 0.0001383800000000, -0.0001453900000000, 0.0001285100000000 ] - [ -0.0097848300000000, -0.0017418900000000, 0.0110732900000000 ] - [ -0.0004678200000000, -0.0001905000000000, -0.0001479700000000 ] - [ -0.0047803500000000, -0.0052831800000000, -0.0079672400000000 ] - [ -0.0023138600000000, 0.0013709000000000, -0.0008292200000000 ] - [ 0.0007377200000000, -0.0009757700000000, -0.0003218400000000 ] - [ -0.0006969200000000, -0.0001633500000000, 0.0001768000000000 ] - [ -0.0034658200000000, -0.0008209100000000, -0.0004384100000000 ] - [ 0.0012393200000000, -0.0003733500000000, 0.0005575500000000 ] - [ -0.0003755700000000, -0.0003211500000000, 0.0001128000000000 ] - [ -0.0010318400000000, 0.0000787300000000, -0.0004245000000000 ] - [ -0.0009240800000000, -0.0002295400000000, 0.0000118300000000 ] - [ 0.0004914600000000, -0.0000603900000000, 0.0000747500000000 ] - [ 0.0008106200000000, -0.0001913800000000, 0.0002377500000000 ] - [ -0.0000913600000000, -0.0007291000000000, -0.0002311000000000 ] - [ -0.0003996600000000, 0.0004709500000000, -0.0005734400000000 ]- atom: 18 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0011427100000000, -0.0012585300000000, -0.0007240600000000 ] - [ -0.0007911300000000, 0.0009444300000000, -0.0002501500000000 ] - [ 0.0013999800000000, -0.0021761300000000, -0.0018653200000000 ] - [ -0.0008026600000000, 0.0013296800000000, 0.0001997900000000 ] - [ 0.0007114400000000, 0.0023724700000000, -0.0024298000000000 ] - [ 0.0009626600000000, 0.0026815700000000, -0.0000681700000000 ] - [ -0.0013071000000000, -0.0018998100000000, 0.0006896100000000 ] - [ 0.0015131300000000, -0.0027131200000000, 0.0013966900000000 ] - [ -0.0016478700000000, -0.0020158000000000, 0.0002482100000000 ] - [ -0.0015355100000000, 0.0053333100000000, 0.0000430200000000 ] - [ 0.0010486100000000, -0.0012953800000000, 0.0002981700000000 ] - [ 0.0008643300000000, 0.0015813300000000, 0.0007494000000000 ] - [ -0.0010978000000000, 0.0011975700000000, 0.0007920100000000 ] - [ 0.0283276900000000, 0.0394846700000000, -0.0005172000000000 ] - [ -0.0024365800000000, -0.0050164100000000, 0.0006208800000000 ] - [ 0.0032426200000000, -0.0060334600000000, -0.0014283100000000 ] - [ -0.0003796100000000, 0.0007679800000000, 0.0000845300000000 ] - [ -0.0385443400000000, -0.0698720300000000, 0.0145736400000000 ] - [ 0.0001080400000000, -0.0002100100000000, -0.0001262000000000 ] - [ -0.0011711000000000, -0.0072265000000000, 0.0020492400000000 ] - [ -0.0000185700000000, -0.0003838600000000, -0.0003145200000000 ] - [ -0.0003783100000000, -0.0010011200000000, 0.0009191100000000 ] - [ 0.0002792300000000, -0.0001786300000000, -0.0001598400000000 ] - [ -0.0001425900000000, 0.0003270900000000, 0.0003133300000000 ] - [ 0.0017406500000000, -0.0014437400000000, -0.0004306600000000 ] - [ -0.0001272800000000, 0.0000949600000000, 0.0001845400000000 ] - [ 0.0010537000000000, 0.0014415800000000, -0.0008154100000000 ] - [ 0.0005236500000000, 0.0002285700000000, -0.0004042800000000 ] - [ -0.0008555400000000, -0.0012862600000000, 0.0003216600000000 ] - [ -0.0023662200000000, 0.0001788400000000, 0.0007329000000000 ] - [ 0.0005003600000000, 0.0000880300000000, -0.0003228400000000 ] - [ 0.0002933600000000, 0.0004138100000000, 0.0002421100000000 ] - [ -0.0000805900000000, 0.0011832200000000, -0.0004668700000000 ] - [ -0.0031400900000000, 0.0040802600000000, 0.0008205000000000 ] - [ 0.0004125000000000, 0.0012356400000000, -0.0001147600000000 ] - [ 0.0001572400000000, -0.0000484800000000, 0.0001403400000000 ] - [ 0.0001329500000000, 0.0008066400000000, 0.0006640200000000 ] - [ -0.0009288500000000, 0.0001222400000000, -0.0004105200000000 ] - [ -0.0003209000000000, 0.0005016200000000, -0.0000440300000000 ] - [ -0.0065253500000000, -0.0059032300000000, 0.0018162800000000 ] - [ 0.0002492500000000, 0.0021943300000000, 0.0002830100000000 ] - [ 0.0001764600000000, -0.0000698900000000, -0.0009645900000000 ] - [ 0.0004221400000000, -0.0000882200000000, -0.0001520500000000 ] - [ 0.0036567200000000, 0.0049548800000000, -0.0004452300000000 ] - [ 0.0007075800000000, -0.0009254600000000, -0.0006605000000000 ] - [ -0.0002141600000000, 0.0003193600000000, -0.0000800800000000 ] - [ 0.0000801500000000, -0.0001974800000000, 0.0001509400000000 ] - [ -0.0014112500000000, -0.0003546200000000, 0.0001900800000000 ] - [ 0.0004660300000000, -0.0003009600000000, -0.0005365100000000 ] - [ 0.0018206000000000, 0.0047874500000000, -0.0132311700000000 ] - [ 0.0018203800000000, -0.0012967900000000, 0.0003828100000000 ] - [ -0.0004004800000000, -0.0001794400000000, 0.0001914100000000 ] - [ 0.0050171100000000, 0.0237546500000000, 0.0020328100000000 ] - [ -0.0000040300000000, -0.0002788200000000, 0.0002521200000000 ] - [ -0.0002540500000000, 0.0000017000000000, 0.0001039200000000 ] - [ 0.0002772300000000, 0.0020282700000000, -0.0006212300000000 ] - [ 0.0000741000000000, 0.0004118600000000, -0.0002062500000000 ] - [ 0.0067194100000000, 0.0027065800000000, -0.0086136500000000 ] - [ 0.0002193300000000, -0.0001181600000000, -0.0001882400000000 ] - [ 0.0027372100000000, 0.0034445900000000, 0.0045600200000000 ] - [ 0.0008433000000000, -0.0004464700000000, 0.0002403800000000 ] - [ -0.0010430200000000, 0.0014183400000000, 0.0000291900000000 ] - [ 0.0003308700000000, 0.0000224700000000, -0.0000765400000000 ] - [ 0.0008914300000000, -0.0004387800000000, -0.0000235400000000 ] - [ -0.0008682100000000, 0.0012890800000000, -0.0000585900000000 ] - [ -0.0003884800000000, 0.0007031000000000, 0.0000536400000000 ] - [ 0.0006453900000000, 0.0000318500000000, 0.0001892700000000 ] - [ 0.0004483100000000, 0.0000196900000000, 0.0001528300000000 ] - [ -0.0006008500000000, 0.0001843400000000, 0.0002147000000000 ] - [ -0.0001234200000000, 0.0000606900000000, -0.0000204200000000 ] - [ 0.0001537900000000, 0.0006212000000000, -0.0000778800000000 ] - [ 0.0000197500000000, -0.0006923700000000, -0.0000776500000000 ]- atom: 18 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0011432600000000, 0.0012505500000000, 0.0007257000000000 ] - [ 0.0007836700000000, -0.0009301700000000, 0.0002442300000000 ] - [ -0.0014101000000000, 0.0021673700000000, 0.0018820100000000 ] - [ 0.0007956800000000, -0.0013199600000000, -0.0001941700000000 ] - [ -0.0006922300000000, -0.0023239600000000, 0.0024819300000000 ] - [ -0.0009387300000000, -0.0026413200000000, -0.0000171700000000 ] - [ 0.0013112800000000, 0.0018967400000000, -0.0006913200000000 ] - [ -0.0015186600000000, 0.0027035800000000, -0.0014045700000000 ] - [ 0.0018028800000000, 0.0021813500000000, -0.0000935300000000 ] - [ 0.0014376300000000, -0.0054974400000000, 0.0001137300000000 ] - [ -0.0008845600000000, 0.0014622200000000, -0.0004569300000000 ] - [ -0.0010190400000000, -0.0014283200000000, -0.0009275500000000 ] - [ 0.0009326600000000, -0.0010397900000000, -0.0006331700000000 ] - [ -0.0301176300000000, -0.0401980500000000, 0.0005728200000000 ] - [ 0.0025677700000000, 0.0048364100000000, -0.0004506300000000 ] - [ -0.0030394700000000, 0.0058698600000000, 0.0012494700000000 ] - [ 0.0002065200000000, -0.0006543700000000, -0.0003185800000000 ] - [ 0.0402871500000000, 0.0708486800000000, -0.0146233400000000 ] - [ 0.0001835000000000, -0.0000162400000000, 0.0002194400000000 ] - [ 0.0015462400000000, 0.0074036500000000, -0.0021145200000000 ] - [ 0.0000734400000000, 0.0003292500000000, 0.0003694100000000 ] - [ 0.0002897900000000, 0.0007169900000000, -0.0006789900000000 ] - [ -0.0003731900000000, 0.0004708000000000, -0.0000662900000000 ] - [ 0.0002283300000000, -0.0000412600000000, -0.0000767100000000 ] - [ -0.0015220500000000, 0.0016116100000000, 0.0005368300000000 ] - [ 0.0002180400000000, -0.0003847000000000, 0.0000437700000000 ] - [ -0.0012811000000000, -0.0013451100000000, 0.0005245700000000 ] - [ -0.0004107400000000, -0.0004601600000000, 0.0002302300000000 ] - [ 0.0010273000000000, 0.0013950800000000, -0.0000854500000000 ] - [ 0.0022602600000000, 0.0000605000000000, -0.0009179700000000 ] - [ -0.0003829100000000, 0.0001417700000000, 0.0001442200000000 ] - [ -0.0003477400000000, -0.0004681100000000, -0.0002966200000000 ] - [ -0.0002078400000000, -0.0009431200000000, 0.0005547900000000 ] - [ 0.0030452600000000, -0.0039669900000000, -0.0007705500000000 ] - [ -0.0003192700000000, -0.0009437600000000, -0.0001190700000000 ] - [ 0.0001333000000000, -0.0001771500000000, -0.0002320800000000 ] - [ -0.0003622800000000, -0.0006271700000000, -0.0005471300000000 ] - [ 0.0006360100000000, -0.0003549600000000, 0.0003202900000000 ] - [ 0.0001465300000000, -0.0003881800000000, 0.0002779600000000 ] - [ 0.0068790200000000, 0.0060922400000000, -0.0019443700000000 ] - [ -0.0005422600000000, -0.0019618600000000, -0.0003693700000000 ] - [ 0.0000577200000000, -0.0001002100000000, 0.0008561300000000 ] - [ -0.0001922200000000, 0.0001815700000000, -0.0001378400000000 ] - [ -0.0037744800000000, -0.0049972700000000, 0.0002159500000000 ] - [ -0.0006499000000000, 0.0008668700000000, 0.0006050200000000 ] - [ 0.0003240000000000, -0.0005511700000000, 0.0002522100000000 ] - [ 0.0001527300000000, 0.0000267700000000, -0.0000385800000000 ] - [ 0.0014697800000000, 0.0004155000000000, -0.0002452600000000 ] - [ -0.0005568000000000, 0.0000137700000000, 0.0003057700000000 ] - [ -0.0019405100000000, -0.0044916100000000, 0.0136066900000000 ] - [ -0.0015275400000000, 0.0015168100000000, -0.0002865800000000 ] - [ 0.0002188100000000, 0.0000574700000000, 0.0000399300000000 ] - [ -0.0050046000000000, -0.0245380500000000, -0.0018721800000000 ] - [ -0.0001094500000000, 0.0000513400000000, -0.0000721400000000 ] - [ 0.0000237300000000, 0.0000888900000000, 0.0001868100000000 ] - [ -0.0005152200000000, -0.0018537400000000, 0.0005078900000000 ] - [ -0.0001311200000000, -0.0004674200000000, 0.0002634000000000 ] - [ -0.0068519200000000, -0.0025203600000000, 0.0088427600000000 ] - [ -0.0000436500000000, 0.0002317900000000, -0.0000437300000000 ] - [ -0.0026634300000000, -0.0033946500000000, -0.0044854600000000 ] - [ -0.0006737900000000, 0.0003419700000000, -0.0004747300000000 ] - [ 0.0008171000000000, -0.0015071700000000, -0.0003192200000000 ] - [ -0.0005599600000000, -0.0001960100000000, 0.0001896900000000 ] - [ -0.0006622500000000, 0.0003460200000000, -0.0002672300000000 ] - [ 0.0009777800000000, -0.0010532900000000, 0.0002364500000000 ] - [ 0.0001538200000000, -0.0007899300000000, 0.0002364400000000 ] - [ -0.0006942400000000, 0.0000215500000000, -0.0002400400000000 ] - [ -0.0007354300000000, -0.0002510700000000, -0.0000616100000000 ] - [ 0.0003678100000000, -0.0003595300000000, -0.0003272900000000 ] - [ 0.0003507900000000, 0.0000348400000000, 0.0003129600000000 ] - [ -0.0000604700000000, -0.0009105900000000, -0.0001483100000000 ] - [ -0.0001328100000000, 0.0004604100000000, -0.0000992300000000 ]- atom: 18 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0004489500000000, 0.0002515000000000, 0.0003156100000000 ] - [ -0.0004175000000000, 0.0003144100000000, -0.0003850500000000 ] - [ -0.0001861700000000, -0.0007342400000000, -0.0001365200000000 ] - [ 0.0012002300000000, -0.0003871600000000, -0.0004636000000000 ] - [ -0.0013323600000000, -0.0008179800000000, 0.0027373500000000 ] - [ -0.0007985500000000, -0.0020676600000000, 0.0064253700000000 ] - [ 0.0003454500000000, 0.0002166600000000, -0.0001094400000000 ] - [ -0.0008927700000000, 0.0017339700000000, -0.0003388100000000 ] - [ 0.0003610500000000, 0.0003769600000000, -0.0024131200000000 ] - [ 0.0023432400000000, -0.0007173800000000, 0.0054944700000000 ] - [ -0.0003797100000000, 0.0006587100000000, -0.0026981700000000 ] - [ -0.0013663200000000, -0.0005305300000000, -0.0053003300000000 ] - [ -0.0001527100000000, -0.0002232000000000, -0.0023106400000000 ] - [ -0.0100205200000000, -0.0048305000000000, 0.0311027400000000 ] - [ 0.0006316300000000, 0.0002913800000000, 0.0020687500000000 ] - [ -0.0001637300000000, 0.0005483800000000, 0.0025061800000000 ] - [ -0.0001956800000000, 0.0000555800000000, 0.0001617500000000 ] - [ 0.0154136000000000, 0.0143956700000000, -0.0542053600000000 ] - [ 0.0003485500000000, -0.0000510000000000, 0.0002859500000000 ] - [ 0.0152272500000000, 0.0019362800000000, -0.0006549800000000 ] - [ 0.0002315600000000, -0.0004596300000000, 0.0008437500000000 ] - [ 0.0016166400000000, 0.0015552200000000, 0.0033916600000000 ] - [ -0.0004386900000000, 0.0003442700000000, -0.0002120200000000 ] - [ 0.0000350200000000, 0.0003863400000000, -0.0001249800000000 ] - [ 0.0019706600000000, -0.0006847100000000, -0.0012320700000000 ] - [ 0.0000818500000000, -0.0003459300000000, 0.0002678600000000 ] - [ -0.0007446000000000, -0.0006087500000000, 0.0032598800000000 ] - [ 0.0000014800000000, -0.0000687900000000, 0.0001167200000000 ] - [ -0.0001947000000000, -0.0002544600000000, 0.0016389200000000 ] - [ -0.0038705900000000, 0.0022512000000000, -0.0004502600000000 ] - [ -0.0000156600000000, -0.0000257700000000, -0.0002669100000000 ] - [ -0.0000248500000000, -0.0001045000000000, 0.0000527400000000 ] - [ -0.0003016100000000, 0.0001376200000000, -0.0001091100000000 ] - [ 0.0013694800000000, -0.0017073100000000, -0.0014415900000000 ] - [ -0.0007309500000000, -0.0008758100000000, -0.0010557600000000 ] - [ 0.0003846900000000, 0.0000452300000000, 0.0001421900000000 ] - [ -0.0001679500000000, -0.0001199900000000, -0.0002363000000000 ] - [ 0.0008753200000000, -0.0010529400000000, 0.0010428700000000 ] - [ 0.0000449000000000, -0.0001096200000000, 0.0002517000000000 ] - [ -0.0131074900000000, 0.0028923800000000, 0.0045815300000000 ] - [ -0.0003452100000000, -0.0002730100000000, -0.0003702800000000 ] - [ -0.0000705500000000, 0.0001675000000000, 0.0009719700000000 ] - [ 0.0000927700000000, 0.0000371700000000, -0.0000681700000000 ] - [ 0.0002042200000000, 0.0001923200000000, -0.0013343100000000 ] - [ -0.0009431600000000, 0.0009318600000000, 0.0012591500000000 ] - [ 0.0006065700000000, -0.0003963800000000, 0.0005732100000000 ] - [ -0.0000845800000000, -0.0001329400000000, 0.0004095500000000 ] - [ 0.0010009600000000, 0.0001016200000000, -0.0010572100000000 ] - [ -0.0001045700000000, -0.0003023000000000, 0.0001602500000000 ] - [ -0.0068312100000000, -0.0131802300000000, 0.0132302800000000 ] - [ -0.0015575400000000, 0.0007817000000000, -0.0008049900000000 ] - [ -0.0001333100000000, -0.0001425000000000, -0.0003466300000000 ] - [ 0.0023329400000000, 0.0017316600000000, -0.0045085800000000 ] - [ 0.0000646800000000, 0.0001537000000000, 0.0004757600000000 ] - [ -0.0000132200000000, 0.0000871500000000, 0.0005458200000000 ] - [ 0.0000692700000000, -0.0001442500000000, -0.0002100100000000 ] - [ -0.0002642400000000, -0.0001699600000000, 0.0004570800000000 ] - [ 0.0008817700000000, 0.0002121700000000, -0.0004231100000000 ] - [ 0.0000594000000000, 0.0001679300000000, 0.0001556700000000 ] - [ -0.0018817400000000, -0.0025609300000000, -0.0044442500000000 ] - [ -0.0002520200000000, 0.0002886500000000, -0.0003508000000000 ] - [ 0.0000579000000000, -0.0002164700000000, -0.0005381100000000 ] - [ -0.0002767200000000, -0.0005967900000000, 0.0008516500000000 ] - [ -0.0001704100000000, -0.0001682000000000, -0.0007118000000000 ] - [ -0.0006153700000000, 0.0008590300000000, -0.0007533100000000 ] - [ -0.0001473800000000, -0.0001358400000000, 0.0000996000000000 ] - [ -0.0002422900000000, 0.0002626800000000, -0.0003580100000000 ] - [ 0.0001843200000000, 0.0004665800000000, 0.0008122500000000 ] - [ -0.0007567900000000, 0.0006746200000000, 0.0011461000000000 ] - [ 0.0000215100000000, 0.0002114100000000, 0.0009184300000000 ] - [ 0.0006401200000000, 0.0001839900000000, 0.0006590500000000 ] - [ 0.0010454100000000, -0.0007058500000000, 0.0010107900000000 ]- atom: 18 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0004612200000000, -0.0002630700000000, -0.0003284300000000 ] - [ 0.0004009300000000, -0.0003032100000000, 0.0003704700000000 ] - [ 0.0001982700000000, 0.0007233400000000, 0.0001135600000000 ] - [ -0.0012191100000000, 0.0004029300000000, 0.0004819100000000 ] - [ 0.0014181100000000, 0.0009938700000000, -0.0023707700000000 ] - [ 0.0009365300000000, 0.0023385800000000, -0.0069143500000000 ] - [ -0.0003611100000000, -0.0002377200000000, 0.0001269200000000 ] - [ 0.0009007700000000, -0.0017446900000000, 0.0003608000000000 ] - [ -0.0002450500000000, -0.0002506800000000, 0.0025813300000000 ] - [ -0.0025137100000000, 0.0005770100000000, -0.0053638800000000 ] - [ 0.0005614000000000, -0.0005146500000000, 0.0025440100000000 ] - [ 0.0012501200000000, 0.0007116500000000, 0.0051517700000000 ] - [ -0.0000394400000000, 0.0004013800000000, 0.0024866300000000 ] - [ 0.0097667400000000, 0.0046934000000000, -0.0312345800000000 ] - [ -0.0004824400000000, -0.0004665700000000, -0.0019260000000000 ] - [ 0.0003317300000000, -0.0007224200000000, -0.0026599400000000 ] - [ 0.0000194500000000, 0.0000650500000000, -0.0003920400000000 ] - [ -0.0150850400000000, -0.0148179100000000, 0.0542789900000000 ] - [ -0.0000569600000000, -0.0001811000000000, -0.0001951300000000 ] - [ -0.0150655700000000, -0.0017700400000000, 0.0006524300000000 ] - [ -0.0001842100000000, 0.0004063100000000, -0.0007962400000000 ] - [ -0.0017316300000000, -0.0018712400000000, -0.0031914400000000 ] - [ 0.0003523000000000, -0.0000564000000000, -0.0000144600000000 ] - [ 0.0000578100000000, -0.0000968200000000, 0.0003525200000000 ] - [ -0.0017334900000000, 0.0008528700000000, 0.0013370900000000 ] - [ 0.0000055500000000, 0.0000589400000000, -0.0000309100000000 ] - [ 0.0005414800000000, 0.0007312100000000, -0.0035706300000000 ] - [ 0.0001200900000000, -0.0001588600000000, -0.0002977600000000 ] - [ 0.0003566100000000, 0.0003517100000000, -0.0014022500000000 ] - [ 0.0037925100000000, -0.0020455500000000, 0.0002879500000000 ] - [ 0.0001297700000000, 0.0002595400000000, 0.0000968400000000 ] - [ -0.0000247000000000, 0.0000553400000000, -0.0001003200000000 ] - [ 0.0000135900000000, 0.0000961500000000, 0.0002044800000000 ] - [ -0.0014364300000000, 0.0017658100000000, 0.0015133400000000 ] - [ 0.0008338900000000, 0.0011818200000000, 0.0008440500000000 ] - [ -0.0000982300000000, -0.0002803000000000, -0.0002268400000000 ] - [ -0.0000630500000000, 0.0002974700000000, 0.0003508700000000 ] - [ -0.0011828600000000, 0.0008281500000000, -0.0011373400000000 ] - [ -0.0002230200000000, 0.0002253300000000, -0.0000181400000000 ] - [ 0.0132612100000000, -0.0026671100000000, -0.0046978600000000 ] - [ 0.0000549900000000, 0.0005135200000000, 0.0002785700000000 ] - [ 0.0002976300000000, -0.0003471100000000, -0.0010906800000000 ] - [ 0.0001418900000000, 0.0000513900000000, -0.0002202400000000 ] - [ -0.0003828600000000, -0.0003089500000000, 0.0011027700000000 ] - [ 0.0010135800000000, -0.0010046100000000, -0.0013251500000000 ] - [ -0.0005036400000000, 0.0001705800000000, -0.0003996900000000 ] - [ 0.0003179100000000, -0.0000419200000000, -0.0002955600000000 ] - [ -0.0009535100000000, -0.0000473300000000, 0.0010043200000000 ] - [ 0.0000225400000000, 0.0000132000000000, -0.0003983700000000 ] - [ 0.0065756600000000, 0.0131907400000000, -0.0127745700000000 ] - [ 0.0018682900000000, -0.0005662900000000, 0.0009123300000000 ] - [ -0.0000387000000000, 0.0000275700000000, 0.0005828300000000 ] - [ -0.0021446800000000, -0.0016846700000000, 0.0047865400000000 ] - [ -0.0001830100000000, -0.0003835800000000, -0.0002919400000000 ] - [ -0.0002196100000000, 0.0000032800000000, -0.0002552600000000 ] - [ -0.0003006200000000, 0.0003267000000000, 0.0001013800000000 ] - [ 0.0002071700000000, 0.0001167100000000, -0.0004025900000000 ] - [ -0.0008898100000000, 0.0000399700000000, 0.0004657700000000 ] - [ 0.0001182100000000, -0.0000569700000000, -0.0003881200000000 ] - [ 0.0019620300000000, 0.0026335300000000, 0.0045420300000000 ] - [ 0.0004347000000000, -0.0004039900000000, 0.0001236400000000 ] - [ -0.0002954500000000, 0.0001317500000000, 0.0002515500000000 ] - [ 0.0000556300000000, 0.0004264500000000, -0.0007409600000000 ] - [ 0.0004138700000000, 0.0000752300000000, 0.0004270300000000 ] - [ 0.0007166400000000, -0.0006214100000000, 0.0009208300000000 ] - [ -0.0000810000000000, 0.0000474600000000, 0.0001930000000000 ] - [ 0.0001888200000000, -0.0002078600000000, 0.0003046900000000 ] - [ -0.0004617700000000, -0.0006977100000000, -0.0007211000000000 ] - [ 0.0005150600000000, -0.0008462400000000, -0.0012567700000000 ] - [ 0.0002054300000000, -0.0001228900000000, -0.0006279900000000 ] - [ -0.0005442600000000, -0.0004618600000000, -0.0008914500000000 ] - [ -0.0011527400000000, 0.0004657800000000, -0.0011834700000000 ]- atom: 21 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0018818900000000, 0.0001089300000000, -0.0003300500000000 ] - [ 0.0004531200000000, 0.0002956200000000, 0.0015279400000000 ] - [ -0.0019872400000000, 0.0014891600000000, -0.0015263000000000 ] - [ -0.0006320400000000, 0.0025397000000000, -0.0024138800000000 ] - [ -0.0012079200000000, -0.0015348100000000, 0.0022135100000000 ] - [ -0.0012705500000000, -0.0017369300000000, -0.0016334400000000 ] - [ 0.0011002900000000, -0.0015859200000000, -0.0002010600000000 ] - [ -0.0012776600000000, 0.0009645600000000, 0.0014108400000000 ] - [ -0.0025990700000000, 0.0011895300000000, 0.0011430400000000 ] - [ -0.0021234100000000, -0.0010879900000000, -0.0013751700000000 ] - [ 0.0040011200000000, 0.0035796100000000, 0.0014261100000000 ] - [ 0.0682042700000000, -0.0456697700000000, 0.0459785000000000 ] - [ -0.0101769900000000, -0.0033352700000000, 0.0023333100000000 ] - [ 0.0038061600000000, -0.0014306000000000, -0.0024356800000000 ] - [ -0.0016076700000000, 0.0008938100000000, -0.0011326300000000 ] - [ 0.0018568900000000, 0.0013191500000000, -0.0013685900000000 ] - [ 0.0005827900000000, -0.0004720500000000, -0.0003688300000000 ] - [ -0.0003066400000000, -0.0000942200000000, 0.0003544700000000 ] - [ 0.0009607300000000, 0.0007365400000000, 0.0003851700000000 ] - [ -0.0002006000000000, 0.0002565600000000, 0.0004145300000000 ] - [ -0.0943996500000000, 0.0522405800000000, -0.0524643700000000 ] - [ 0.0033768500000000, 0.0024552000000000, 0.0053957300000000 ] - [ -0.0000395700000000, 0.0003797800000000, -0.0000665100000000 ] - [ -0.0008462900000000, -0.0008195000000000, 0.0008521800000000 ] - [ 0.0006371400000000, 0.0002416100000000, 0.0004070600000000 ] - [ -0.0003090800000000, -0.0005794300000000, -0.0000395400000000 ] - [ 0.0008854600000000, 0.0007169600000000, -0.0003608000000000 ] - [ 0.0006204500000000, -0.0003226800000000, -0.0005185700000000 ] - [ 0.0316336400000000, 0.0067126200000000, 0.0081710700000000 ] - [ 0.0007575900000000, 0.0003626800000000, 0.0005090300000000 ] - [ 0.0001687200000000, -0.0000560200000000, -0.0000109000000000 ] - [ 0.0000253600000000, -0.0001032300000000, -0.0001591000000000 ] - [ -0.0000700500000000, -0.0001204700000000, 0.0003159400000000 ] - [ -0.0003316400000000, 0.0001596600000000, 0.0002969600000000 ] - [ 0.0004855100000000, 0.0002247700000000, 0.0002660900000000 ] - [ -0.0043747200000000, -0.0080998400000000, 0.0044953200000000 ] - [ 0.0000746400000000, 0.0000335500000000, 0.0001719200000000 ] - [ -0.0011794700000000, 0.0006187400000000, -0.0002662100000000 ] - [ -0.0004931100000000, -0.0008479700000000, -0.0000741100000000 ] - [ -0.0013314100000000, 0.0008864600000000, 0.0007552500000000 ] - [ -0.0004768400000000, -0.0002796500000000, -0.0002590800000000 ] - [ -0.0053330200000000, -0.0100956400000000, -0.0047061500000000 ] - [ 0.0011779700000000, 0.0014756600000000, -0.0011158200000000 ] - [ 0.0002757000000000, 0.0001279300000000, -0.0001581500000000 ] - [ 0.0025596200000000, -0.0008486700000000, -0.0009078400000000 ] - [ -0.0003721600000000, -0.0006047600000000, -0.0003552400000000 ] - [ 0.0010922000000000, 0.0006395800000000, -0.0008667100000000 ] - [ 0.0004225300000000, 0.0002963800000000, -0.0001030400000000 ] - [ 0.0039467900000000, 0.0015792900000000, -0.0005608600000000 ] - [ -0.0004329500000000, 0.0002186900000000, -0.0018344700000000 ] - [ 0.0005734600000000, 0.0000134800000000, 0.0002808700000000 ] - [ -0.0005898500000000, -0.0005926300000000, 0.0003152100000000 ] - [ -0.0003079600000000, 0.0002503700000000, 0.0004068200000000 ] - [ -0.0088548600000000, 0.0038443700000000, -0.0030707900000000 ] - [ -0.0016598800000000, -0.0030396700000000, -0.0012524100000000 ] - [ -0.0003973300000000, -0.0004958900000000, 0.0006364800000000 ] - [ -0.0003755100000000, -0.0009118800000000, 0.0002968200000000 ] - [ -0.0021525400000000, 0.0008371100000000, 0.0025847800000000 ] - [ 0.0061479800000000, 0.0019054200000000, -0.0021605200000000 ] - [ -0.0000558000000000, 0.0003002400000000, 0.0008480000000000 ] - [ 0.0002340400000000, 0.0000799200000000, 0.0001321500000000 ] - [ 0.0002968900000000, -0.0003656500000000, -0.0001447300000000 ] - [ 0.0003213900000000, -0.0003605300000000, 0.0000292300000000 ] - [ 0.0008617500000000, 0.0006304100000000, 0.0008291500000000 ] - [ -0.0002349200000000, 0.0001062000000000, 0.0000098500000000 ] - [ -0.0002788300000000, -0.0001487000000000, 0.0003810700000000 ] - [ 0.0012366900000000, -0.0011879500000000, 0.0011883200000000 ] - [ 0.0011413300000000, -0.0009828700000000, -0.0005845800000000 ] - [ -0.0011272000000000, 0.0005799000000000, -0.0005423200000000 ] - [ 0.0048752000000000, -0.0026398900000000, -0.0017661500000000 ] - [ 0.0004828600000000, -0.0002871500000000, 0.0000014300000000 ] - [ 0.0022554200000000, -0.0005525100000000, 0.0003704500000000 ]- atom: 21 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0018897800000000, -0.0001149500000000, 0.0003264300000000 ] - [ -0.0004789800000000, -0.0002856500000000, -0.0015272500000000 ] - [ 0.0019906200000000, -0.0014913200000000, 0.0015270700000000 ] - [ 0.0005567500000000, -0.0024890400000000, 0.0023571500000000 ] - [ 0.0012369400000000, 0.0015374200000000, -0.0022076200000000 ] - [ 0.0012831800000000, 0.0017347200000000, 0.0016233800000000 ] - [ -0.0011232700000000, 0.0015919500000000, 0.0002020500000000 ] - [ 0.0012954200000000, -0.0009704400000000, -0.0014168700000000 ] - [ 0.0027691400000000, -0.0010390700000000, -0.0009938400000000 ] - [ 0.0019678400000000, 0.0009336800000000, 0.0015478000000000 ] - [ -0.0038674900000000, -0.0033815100000000, -0.0015744500000000 ] - [ -0.0670219500000000, 0.0437755200000000, -0.0440750700000000 ] - [ 0.0100648100000000, 0.0035531000000000, -0.0021949700000000 ] - [ -0.0039612400000000, 0.0012660400000000, 0.0022473300000000 ] - [ 0.0017751800000000, -0.0010601800000000, 0.0012997900000000 ] - [ -0.0017083500000000, -0.0014858300000000, 0.0012114400000000 ] - [ -0.0007634700000000, 0.0005878800000000, 0.0001356000000000 ] - [ 0.0005288000000000, -0.0000015100000000, -0.0000612800000000 ] - [ -0.0006779900000000, -0.0009812200000000, -0.0002991900000000 ] - [ 0.0004323400000000, -0.0000845400000000, -0.0005285500000000 ] - [ 0.0927586000000000, -0.0505975500000000, 0.0503798400000000 ] - [ -0.0034629000000000, -0.0027389800000000, -0.0051880500000000 ] - [ -0.0000489400000000, -0.0000904700000000, -0.0001660900000000 ] - [ 0.0009449300000000, 0.0011166000000000, -0.0006254100000000 ] - [ -0.0004093700000000, -0.0000691900000000, -0.0003001800000000 ] - [ 0.0004037300000000, 0.0002870400000000, 0.0002650600000000 ] - [ -0.0011215200000000, -0.0006229400000000, 0.0000705900000000 ] - [ -0.0005111800000000, 0.0000928200000000, 0.0003454200000000 ] - [ -0.0306457900000000, -0.0064493100000000, -0.0076627600000000 ] - [ -0.0008733300000000, -0.0001302000000000, -0.0006838800000000 ] - [ -0.0000570000000000, 0.0002884400000000, -0.0001654900000000 ] - [ -0.0000807800000000, 0.0000480100000000, 0.0001056300000000 ] - [ -0.0002214500000000, 0.0003514200000000, -0.0002238700000000 ] - [ 0.0002742500000000, -0.0001051500000000, -0.0002423400000000 ] - [ -0.0003971000000000, 0.0000646400000000, -0.0004975000000000 ] - [ 0.0046128300000000, 0.0077788600000000, -0.0045515900000000 ] - [ -0.0003096800000000, 0.0001414300000000, -0.0000607300000000 ] - [ 0.0008830200000000, -0.0008685200000000, 0.0001686700000000 ] - [ 0.0003227500000000, 0.0009570500000000, 0.0003078400000000 ] - [ 0.0016238000000000, -0.0006615500000000, -0.0008348000000000 ] - [ 0.0001869700000000, 0.0005150400000000, 0.0001709100000000 ] - [ 0.0054702400000000, 0.0100323800000000, 0.0045839400000000 ] - [ -0.0009495800000000, -0.0014052600000000, 0.0008381000000000 ] - [ -0.0004543800000000, -0.0002400300000000, -0.0000754700000000 ] - [ -0.0025144800000000, 0.0007933200000000, 0.0008594300000000 ] - [ 0.0004780600000000, 0.0003681900000000, 0.0005263100000000 ] - [ -0.0008673400000000, -0.0008222500000000, 0.0009872000000000 ] - [ -0.0003709700000000, -0.0002420600000000, 0.0000474700000000 ] - [ -0.0041001100000000, -0.0018937200000000, 0.0003213500000000 ] - [ 0.0003375000000000, 0.0000700500000000, 0.0020681200000000 ] - [ -0.0002850400000000, 0.0002166600000000, -0.0001899900000000 ] - [ 0.0004193500000000, 0.0004841800000000, -0.0000847800000000 ] - [ 0.0004754300000000, -0.0003565700000000, -0.0001702100000000 ] - [ 0.0087893900000000, -0.0039959700000000, 0.0030659300000000 ] - [ 0.0014478200000000, 0.0031448200000000, 0.0015523400000000 ] - [ 0.0001629900000000, 0.0006707700000000, -0.0007475100000000 ] - [ 0.0003164100000000, 0.0008562100000000, -0.0002435700000000 ] - [ 0.0020543100000000, -0.0006012400000000, -0.0023999100000000 ] - [ -0.0060981100000000, -0.0018034200000000, 0.0019865000000000 ] - [ 0.0001109200000000, -0.0002396200000000, -0.0007942300000000 ] - [ -0.0000607000000000, -0.0001925600000000, -0.0003667100000000 ] - [ -0.0005327600000000, 0.0002764800000000, -0.0001440700000000 ] - [ -0.0005552000000000, 0.0001906400000000, 0.0000823400000000 ] - [ -0.0006341800000000, -0.0007263500000000, -0.0011279000000000 ] - [ 0.0003458600000000, 0.0001259500000000, 0.0001658900000000 ] - [ 0.0000500400000000, 0.0000576800000000, -0.0000911400000000 ] - [ -0.0013053400000000, 0.0012552600000000, -0.0012548800000000 ] - [ -0.0014413300000000, 0.0007618100000000, 0.0006806100000000 ] - [ 0.0008891200000000, -0.0007689500000000, 0.0004218000000000 ] - [ -0.0046809500000000, 0.0027610500000000, 0.0020771300000000 ] - [ -0.0003966400000000, 0.0000000700000000, -0.0002333900000000 ] - [ -0.0023807000000000, 0.0003199000000000, -0.0005509300000000 ]