# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/00c4fa7b-be1d-442b-b5db-f165295494da/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 Dy3Al5O12 / Ia-3d (230) / materials id 772195](https://mdr.nims.go.jp/datasets/3d593879-1150-452d-8de5-e3642fe120ca) ## 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: "Ia-3d" number: 230 Hall_symbol: "-I 4bd 2c 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -5.992796775000000, 5.992796775000000, 5.992796775000000 ] # a - [ 5.992796775000000, -5.992796775000000, 5.992796775000000 ] # b - [ 5.992796775000000, 5.992796775000000, -5.992796775000000 ] # c points: - symbol: Dy # 1 coordinates: [ 0.250000000000000, 0.875000000000000, 0.625000000000000 ] mass: 162.500000 - symbol: Dy # 2 coordinates: [ 0.375000000000000, 0.125000000000000, 0.250000000000000 ] mass: 162.500000 - symbol: Dy # 3 coordinates: [ 0.375000000000000, 0.750000000000000, 0.125000000000000 ] mass: 162.500000 - symbol: Dy # 4 coordinates: [ 0.875000000000000, 0.625000000000000, 0.250000000000000 ] mass: 162.500000 - symbol: Dy # 5 coordinates: [ 0.125000000000000, 0.250000000000000, 0.375000000000000 ] mass: 162.500000 - symbol: Dy # 6 coordinates: [ 0.250000000000000, 0.375000000000000, 0.125000000000000 ] mass: 162.500000 - symbol: Dy # 7 coordinates: [ 0.750000000000000, 0.625000000000000, 0.875000000000000 ] mass: 162.500000 - symbol: Dy # 8 coordinates: [ 0.875000000000000, 0.750000000000000, 0.625000000000000 ] mass: 162.500000 - symbol: Dy # 9 coordinates: [ 0.125000000000000, 0.375000000000000, 0.750000000000000 ] mass: 162.500000 - symbol: Dy # 10 coordinates: [ 0.625000000000000, 0.250000000000000, 0.875000000000000 ] mass: 162.500000 - symbol: Dy # 11 coordinates: [ 0.625000000000000, 0.875000000000000, 0.750000000000000 ] mass: 162.500000 - symbol: Dy # 12 coordinates: [ 0.750000000000000, 0.125000000000000, 0.375000000000000 ] mass: 162.500000 - symbol: Al # 13 coordinates: [ 0.375000000000000, 0.250000000000000, 0.625000000000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 15 coordinates: [ 0.375000000000000, 0.625000000000000, 0.750000000000000 ] mass: 26.981539 - symbol: Al # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 18 coordinates: [ 0.125000000000000, 0.875000000000000, 0.250000000000000 ] mass: 26.981539 - symbol: Al # 19 coordinates: [ 0.250000000000000, 0.625000000000000, 0.375000000000000 ] mass: 26.981539 - symbol: Al # 20 coordinates: [ 0.250000000000000, 0.125000000000000, 0.875000000000000 ] mass: 26.981539 - symbol: Al # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 22 coordinates: [ 0.125000000000000, 0.750000000000000, 0.875000000000000 ] mass: 26.981539 - symbol: Al # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 24 coordinates: [ 0.875000000000000, 0.250000000000000, 0.125000000000000 ] mass: 26.981539 - symbol: Al # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 27 coordinates: [ 0.750000000000000, 0.375000000000000, 0.625000000000000 ] mass: 26.981539 - symbol: Al # 28 coordinates: [ 0.750000000000000, 0.875000000000000, 0.125000000000000 ] mass: 26.981539 - symbol: Al # 29 coordinates: [ 0.875000000000000, 0.125000000000000, 0.750000000000000 ] mass: 26.981539 - symbol: Al # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 31 coordinates: [ 0.625000000000000, 0.375000000000000, 0.250000000000000 ] mass: 26.981539 - symbol: Al # 32 coordinates: [ 0.625000000000000, 0.750000000000000, 0.375000000000000 ] mass: 26.981539 - symbol: O # 33 coordinates: [ 0.402750630000000, 0.081889830000000, 0.881295720000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.381295720000000, 0.299405890000000, 0.478545090000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.478545090000000, 0.381295720000000, 0.299405890000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.418110170000000, 0.097249370000000, 0.618704280000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.418110170000000, 0.820860800000000, 0.799405890000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.402750630000000, 0.820860800000000, 0.521454910000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.320860800000000, 0.918110170000000, 0.299405890000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.081889830000000, 0.881295720000000, 0.402750630000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.118704280000000, 0.021454910000000, 0.200594110000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.200594110000000, 0.118704280000000, 0.021454910000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.179139200000000, 0.478545090000000, 0.597249370000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.478545090000000, 0.597249370000000, 0.179139200000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.320860800000000, 0.902750630000000, 0.021454910000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.299405890000000, 0.478545090000000, 0.381295720000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.097249370000000, 0.618704280000000, 0.418110170000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.179139200000000, 0.200594110000000, 0.581889830000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.200594110000000, 0.581889830000000, 0.179139200000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.381295720000000, 0.581889830000000, 0.902750630000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.978545090000000, 0.679139200000000, 0.097249370000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.097249370000000, 0.978545090000000, 0.679139200000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.978545090000000, 0.799405890000000, 0.881295720000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.118704280000000, 0.597249370000000, 0.918110170000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.918110170000000, 0.299405890000000, 0.320860800000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.299405890000000, 0.320860800000000, 0.918110170000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.700594110000000, 0.679139200000000, 0.081889830000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.081889830000000, 0.700594110000000, 0.679139200000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.881295720000000, 0.402750630000000, 0.081889830000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.021454910000000, 0.200594110000000, 0.118704280000000 ] mass: 15.999400 - symbol: O # 61 coordinates: [ 0.902750630000000, 0.021454910000000, 0.320860800000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.021454910000000, 0.320860800000000, 0.902750630000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.618704280000000, 0.418110170000000, 0.097249370000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.799405890000000, 0.418110170000000, 0.820860800000000 ] mass: 15.999400 - symbol: O # 65 coordinates: [ 0.820860800000000, 0.799405890000000, 0.418110170000000 ] mass: 15.999400 - symbol: O # 66 coordinates: [ 0.902750630000000, 0.381295720000000, 0.581889830000000 ] mass: 15.999400 - symbol: O # 67 coordinates: [ 0.700594110000000, 0.521454910000000, 0.618704280000000 ] mass: 15.999400 - symbol: O # 68 coordinates: [ 0.679139200000000, 0.097249370000000, 0.978545090000000 ] mass: 15.999400 - symbol: O # 69 coordinates: [ 0.521454910000000, 0.402750630000000, 0.820860800000000 ] mass: 15.999400 - symbol: O # 70 coordinates: [ 0.820860800000000, 0.521454910000000, 0.402750630000000 ] mass: 15.999400 - symbol: O # 71 coordinates: [ 0.799405890000000, 0.881295720000000, 0.978545090000000 ] mass: 15.999400 - symbol: O # 72 coordinates: [ 0.881295720000000, 0.978545090000000, 0.799405890000000 ] mass: 15.999400 - symbol: O # 73 coordinates: [ 0.918110170000000, 0.118704280000000, 0.597249370000000 ] mass: 15.999400 - symbol: O # 74 coordinates: [ 0.679139200000000, 0.081889830000000, 0.700594110000000 ] mass: 15.999400 - symbol: O # 75 coordinates: [ 0.597249370000000, 0.179139200000000, 0.478545090000000 ] mass: 15.999400 - symbol: O # 76 coordinates: [ 0.581889830000000, 0.179139200000000, 0.200594110000000 ] mass: 15.999400 - symbol: O # 77 coordinates: [ 0.581889830000000, 0.902750630000000, 0.381295720000000 ] mass: 15.999400 - symbol: O # 78 coordinates: [ 0.521454910000000, 0.618704280000000, 0.700594110000000 ] mass: 15.999400 - symbol: O # 79 coordinates: [ 0.618704280000000, 0.700594110000000, 0.521454910000000 ] mass: 15.999400 - symbol: O # 80 coordinates: [ 0.597249370000000, 0.918110170000000, 0.118704280000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.083433498376891, 0.083433498376891 ] # a* - [ 0.083433498376891, 0.000000000000000, 0.083433498376891 ] # b* - [ 0.083433498376891, 0.083433498376891, 0.000000000000000 ] # c*unit_cell: lattice: - [ 11.985593550000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.985593550000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.985593550000001 ] # c points: - symbol: Dy # 1 coordinates: [ 0.125000000000000, 0.500000000000000, 0.750000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 2 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 162.500000 reduced_to: 2 - symbol: Dy # 3 coordinates: [ 0.750000000000000, 0.375000000000000, 0.000000000000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 4 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 4 - symbol: Dy # 5 coordinates: [ 0.250000000000000, 0.125000000000000, 0.000000000000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 6 coordinates: [ 0.125000000000000, 0.000000000000000, 0.250000000000000 ] mass: 162.500000 reduced_to: 6 - symbol: Dy # 7 coordinates: [ 0.375000000000000, 0.500000000000000, 0.250000000000000 ] mass: 162.500000 reduced_to: 7 - symbol: Dy # 8 coordinates: [ 0.250000000000000, 0.375000000000000, 0.500000000000000 ] mass: 162.500000 reduced_to: 8 - symbol: Dy # 9 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 10 coordinates: [ 0.750000000000000, 0.125000000000000, 0.500000000000000 ] mass: 162.500000 reduced_to: 10 - symbol: Dy # 11 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 162.500000 reduced_to: 11 - symbol: Dy # 12 coordinates: [ 0.375000000000000, 0.000000000000000, 0.750000000000000 ] mass: 162.500000 reduced_to: 12 - symbol: Dy # 13 coordinates: [ 0.625000000000000, 0.000000000000000, 0.250000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 14 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 2 - symbol: Dy # 15 coordinates: [ 0.250000000000000, 0.875000000000000, 0.500000000000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 162.500000 reduced_to: 4 - symbol: Dy # 17 coordinates: [ 0.750000000000000, 0.625000000000000, 0.500000000000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 18 coordinates: [ 0.625000000000000, 0.500000000000000, 0.750000000000000 ] mass: 162.500000 reduced_to: 6 - symbol: Dy # 19 coordinates: [ 0.875000000000000, 0.000000000000000, 0.750000000000000 ] mass: 162.500000 reduced_to: 7 - symbol: Dy # 20 coordinates: [ 0.750000000000000, 0.875000000000000, 0.000000000000000 ] mass: 162.500000 reduced_to: 8 - symbol: Dy # 21 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 22 coordinates: [ 0.250000000000000, 0.625000000000000, 0.000000000000000 ] mass: 162.500000 reduced_to: 10 - symbol: Dy # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 162.500000 reduced_to: 11 - symbol: Dy # 24 coordinates: [ 0.875000000000000, 0.500000000000000, 0.250000000000000 ] mass: 162.500000 reduced_to: 12 - symbol: Al # 25 coordinates: [ 0.250000000000000, 0.375000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 26 - symbol: Al # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 27 - symbol: Al # 28 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 29 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 30 - symbol: Al # 31 coordinates: [ 0.875000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 31 - symbol: Al # 32 coordinates: [ 0.375000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 32 - symbol: Al # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 34 coordinates: [ 0.250000000000000, 0.625000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 34 - symbol: Al # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 35 - symbol: Al # 36 coordinates: [ 0.250000000000000, 0.875000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 36 - symbol: Al # 37 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 38 - symbol: Al # 39 coordinates: [ 0.625000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 39 - symbol: Al # 40 coordinates: [ 0.125000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 40 - symbol: Al # 41 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 42 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 42 - symbol: Al # 43 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 43 - symbol: Al # 44 coordinates: [ 0.250000000000000, 0.125000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 44 - symbol: Al # 45 coordinates: [ 0.750000000000000, 0.875000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 46 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 26 - symbol: Al # 47 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 27 - symbol: Al # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 49 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 50 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 30 - symbol: Al # 51 coordinates: [ 0.375000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 31 - symbol: Al # 52 coordinates: [ 0.875000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 32 - symbol: Al # 53 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 54 coordinates: [ 0.750000000000000, 0.125000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 34 - symbol: Al # 55 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 35 - symbol: Al # 56 coordinates: [ 0.750000000000000, 0.375000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 36 - symbol: Al # 57 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 58 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 38 - symbol: Al # 59 coordinates: [ 0.125000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 39 - symbol: Al # 60 coordinates: [ 0.625000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 40 - symbol: Al # 61 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 62 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 42 - symbol: Al # 63 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 43 - symbol: Al # 64 coordinates: [ 0.750000000000000, 0.625000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 44 - symbol: O # 65 coordinates: [ 0.280217460000000, 0.601078260000000, 0.801672370000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.198327630000000, 0.280217460000000, 0.101078260000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.101078260000000, 0.198327630000000, 0.280217460000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.148921740000000, 0.469782540000000, 0.948327630000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.101078260000000, 0.698327630000000, 0.719782540000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.969782540000000, 0.551672370000000, 0.851078260000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.948327630000000, 0.351078260000000, 0.969782540000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.101078260000000, 0.301672370000000, 0.780217460000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.051672370000000, 0.148921740000000, 0.969782540000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.969782540000000, 0.051672370000000, 0.148921740000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.448327630000000, 0.148921740000000, 0.030217460000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.648921740000000, 0.530217460000000, 0.948327630000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.801672370000000, 0.219782540000000, 0.101078260000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.280217460000000, 0.101078260000000, 0.198327630000000 ] mass: 15.999400 reduced_to: 78 - symbol: O # 79 coordinates: [ 0.969782540000000, 0.448327630000000, 0.648921740000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.301672370000000, 0.280217460000000, 0.898921740000000 ] mass: 15.999400 reduced_to: 80 - symbol: O # 81 coordinates: [ 0.780217460000000, 0.398921740000000, 0.801672370000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.051672370000000, 0.851078260000000, 0.530217460000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.898921740000000, 0.198327630000000, 0.780217460000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 84 coordinates: [ 0.280217460000000, 0.398921740000000, 0.698327630000000 ] mass: 15.999400 reduced_to: 84 - symbol: O # 85 coordinates: [ 0.351078260000000, 0.530217460000000, 0.448327630000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.198327630000000, 0.719782540000000, 0.398921740000000 ] mass: 15.999400 reduced_to: 86 - symbol: O # 87 coordinates: [ 0.351078260000000, 0.969782540000000, 0.948327630000000 ] mass: 15.999400 reduced_to: 87 - symbol: O # 88 coordinates: [ 0.469782540000000, 0.448327630000000, 0.851078260000000 ] mass: 15.999400 reduced_to: 88 - symbol: O # 89 coordinates: [ 0.030217460000000, 0.051672370000000, 0.648921740000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.148921740000000, 0.530217460000000, 0.551672370000000 ] mass: 15.999400 reduced_to: 90 - symbol: O # 91 coordinates: [ 0.301672370000000, 0.780217460000000, 0.101078260000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.148921740000000, 0.969782540000000, 0.051672370000000 ] mass: 15.999400 reduced_to: 92 - symbol: O # 93 coordinates: [ 0.219782540000000, 0.101078260000000, 0.801672370000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.601078260000000, 0.301672370000000, 0.719782540000000 ] mass: 15.999400 reduced_to: 94 - symbol: O # 95 coordinates: [ 0.448327630000000, 0.648921740000000, 0.969782540000000 ] mass: 15.999400 reduced_to: 95 - symbol: O # 96 coordinates: [ 0.719782540000000, 0.101078260000000, 0.698327630000000 ] mass: 15.999400 reduced_to: 96 - symbol: O # 97 coordinates: [ 0.198327630000000, 0.219782540000000, 0.601078260000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.530217460000000, 0.051672370000000, 0.851078260000000 ] mass: 15.999400 reduced_to: 98 - symbol: O # 99 coordinates: [ 0.219782540000000, 0.398921740000000, 0.301672370000000 ] mass: 15.999400 reduced_to: 99 - symbol: O # 100 coordinates: [ 0.698327630000000, 0.280217460000000, 0.398921740000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 101 coordinates: [ 0.851078260000000, 0.969782540000000, 0.551672370000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.051672370000000, 0.351078260000000, 0.469782540000000 ] mass: 15.999400 reduced_to: 102 - symbol: O # 103 coordinates: [ 0.530217460000000, 0.448327630000000, 0.351078260000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 104 coordinates: [ 0.448327630000000, 0.351078260000000, 0.530217460000000 ] mass: 15.999400 reduced_to: 104 - symbol: O # 105 coordinates: [ 0.398921740000000, 0.198327630000000, 0.719782540000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.551672370000000, 0.148921740000000, 0.530217460000000 ] mass: 15.999400 reduced_to: 106 - symbol: O # 107 coordinates: [ 0.530217460000000, 0.948327630000000, 0.648921740000000 ] mass: 15.999400 reduced_to: 107 - symbol: O # 108 coordinates: [ 0.398921740000000, 0.801672370000000, 0.780217460000000 ] mass: 15.999400 reduced_to: 108 - symbol: O # 109 coordinates: [ 0.351078260000000, 0.030217460000000, 0.551672370000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.398921740000000, 0.301672370000000, 0.219782540000000 ] mass: 15.999400 reduced_to: 110 - symbol: O # 111 coordinates: [ 0.301672370000000, 0.219782540000000, 0.398921740000000 ] mass: 15.999400 reduced_to: 111 - symbol: O # 112 coordinates: [ 0.219782540000000, 0.898921740000000, 0.698327630000000 ] mass: 15.999400 reduced_to: 112 - symbol: O # 113 coordinates: [ 0.780217460000000, 0.101078260000000, 0.301672370000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 114 coordinates: [ 0.698327630000000, 0.780217460000000, 0.601078260000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 115 coordinates: [ 0.601078260000000, 0.698327630000000, 0.780217460000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 116 coordinates: [ 0.648921740000000, 0.969782540000000, 0.448327630000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 117 coordinates: [ 0.601078260000000, 0.198327630000000, 0.219782540000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 118 coordinates: [ 0.469782540000000, 0.051672370000000, 0.351078260000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 119 coordinates: [ 0.448327630000000, 0.851078260000000, 0.469782540000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 120 coordinates: [ 0.601078260000000, 0.801672370000000, 0.280217460000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 121 coordinates: [ 0.551672370000000, 0.648921740000000, 0.469782540000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 122 coordinates: [ 0.469782540000000, 0.551672370000000, 0.648921740000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 123 coordinates: [ 0.948327630000000, 0.648921740000000, 0.530217460000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 124 coordinates: [ 0.148921740000000, 0.030217460000000, 0.448327630000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 125 coordinates: [ 0.301672370000000, 0.719782540000000, 0.601078260000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 126 coordinates: [ 0.780217460000000, 0.601078260000000, 0.698327630000000 ] mass: 15.999400 reduced_to: 78 - symbol: O # 127 coordinates: [ 0.469782540000000, 0.948327630000000, 0.148921740000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 128 coordinates: [ 0.801672370000000, 0.780217460000000, 0.398921740000000 ] mass: 15.999400 reduced_to: 80 - symbol: O # 129 coordinates: [ 0.280217460000000, 0.898921740000000, 0.301672370000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 130 coordinates: [ 0.551672370000000, 0.351078260000000, 0.030217460000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 131 coordinates: [ 0.398921740000000, 0.698327630000000, 0.280217460000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 132 coordinates: [ 0.780217460000000, 0.898921740000000, 0.198327630000000 ] mass: 15.999400 reduced_to: 84 - symbol: O # 133 coordinates: [ 0.851078260000000, 0.030217460000000, 0.948327630000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 134 coordinates: [ 0.698327630000000, 0.219782540000000, 0.898921740000000 ] mass: 15.999400 reduced_to: 86 - symbol: O # 135 coordinates: [ 0.851078260000000, 0.469782540000000, 0.448327630000000 ] mass: 15.999400 reduced_to: 87 - symbol: O # 136 coordinates: [ 0.969782540000000, 0.948327630000000, 0.351078260000000 ] mass: 15.999400 reduced_to: 88 - symbol: O # 137 coordinates: [ 0.530217460000000, 0.551672370000000, 0.148921740000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 138 coordinates: [ 0.648921740000000, 0.030217460000000, 0.051672370000000 ] mass: 15.999400 reduced_to: 90 - symbol: O # 139 coordinates: [ 0.801672370000000, 0.280217460000000, 0.601078260000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 140 coordinates: [ 0.648921740000000, 0.469782540000000, 0.551672370000000 ] mass: 15.999400 reduced_to: 92 - symbol: O # 141 coordinates: [ 0.719782540000000, 0.601078260000000, 0.301672370000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 142 coordinates: [ 0.101078260000000, 0.801672370000000, 0.219782540000000 ] mass: 15.999400 reduced_to: 94 - symbol: O # 143 coordinates: [ 0.948327630000000, 0.148921740000000, 0.469782540000000 ] mass: 15.999400 reduced_to: 95 - symbol: O # 144 coordinates: [ 0.219782540000000, 0.601078260000000, 0.198327630000000 ] mass: 15.999400 reduced_to: 96 - symbol: O # 145 coordinates: [ 0.698327630000000, 0.719782540000000, 0.101078260000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 146 coordinates: [ 0.030217460000000, 0.551672370000000, 0.351078260000000 ] mass: 15.999400 reduced_to: 98 - symbol: O # 147 coordinates: [ 0.719782540000000, 0.898921740000000, 0.801672370000000 ] mass: 15.999400 reduced_to: 99 - symbol: O # 148 coordinates: [ 0.198327630000000, 0.780217460000000, 0.898921740000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 149 coordinates: [ 0.351078260000000, 0.469782540000000, 0.051672370000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 150 coordinates: [ 0.551672370000000, 0.851078260000000, 0.969782540000000 ] mass: 15.999400 reduced_to: 102 - symbol: O # 151 coordinates: [ 0.030217460000000, 0.948327630000000, 0.851078260000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 152 coordinates: [ 0.948327630000000, 0.851078260000000, 0.030217460000000 ] mass: 15.999400 reduced_to: 104 - symbol: O # 153 coordinates: [ 0.898921740000000, 0.698327630000000, 0.219782540000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 154 coordinates: [ 0.051672370000000, 0.648921740000000, 0.030217460000000 ] mass: 15.999400 reduced_to: 106 - symbol: O # 155 coordinates: [ 0.030217460000000, 0.448327630000000, 0.148921740000000 ] mass: 15.999400 reduced_to: 107 - symbol: O # 156 coordinates: [ 0.898921740000000, 0.301672370000000, 0.280217460000000 ] mass: 15.999400 reduced_to: 108 - symbol: O # 157 coordinates: [ 0.851078260000000, 0.530217460000000, 0.051672370000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 158 coordinates: [ 0.898921740000000, 0.801672370000000, 0.719782540000000 ] mass: 15.999400 reduced_to: 110 - symbol: O # 159 coordinates: [ 0.801672370000000, 0.719782540000000, 0.898921740000000 ] mass: 15.999400 reduced_to: 111 - symbol: O # 160 coordinates: [ 0.719782540000000, 0.398921740000000, 0.198327630000000 ] mass: 15.999400 reduced_to: 112supercell: lattice: - [ 11.985593550000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.985593550000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.985593550000001 ] # c points: - symbol: Dy # 1 coordinates: [ 0.125000000000000, 0.500000000000000, 0.750000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 2 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 162.500000 reduced_to: 2 - symbol: Dy # 3 coordinates: [ 0.750000000000000, 0.375000000000000, 0.000000000000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 4 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 4 - symbol: Dy # 5 coordinates: [ 0.250000000000000, 0.125000000000000, 0.000000000000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 6 coordinates: [ 0.125000000000000, 0.000000000000000, 0.250000000000000 ] mass: 162.500000 reduced_to: 6 - symbol: Dy # 7 coordinates: [ 0.375000000000000, 0.500000000000000, 0.250000000000000 ] mass: 162.500000 reduced_to: 7 - symbol: Dy # 8 coordinates: [ 0.250000000000000, 0.375000000000000, 0.500000000000000 ] mass: 162.500000 reduced_to: 8 - symbol: Dy # 9 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 10 coordinates: [ 0.750000000000000, 0.125000000000000, 0.500000000000000 ] mass: 162.500000 reduced_to: 10 - symbol: Dy # 11 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 162.500000 reduced_to: 11 - symbol: Dy # 12 coordinates: [ 0.375000000000000, 0.000000000000000, 0.750000000000000 ] mass: 162.500000 reduced_to: 12 - symbol: Dy # 13 coordinates: [ 0.625000000000000, 0.000000000000000, 0.250000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 14 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 2 - symbol: Dy # 15 coordinates: [ 0.250000000000000, 0.875000000000000, 0.500000000000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 162.500000 reduced_to: 4 - symbol: Dy # 17 coordinates: [ 0.750000000000000, 0.625000000000000, 0.500000000000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 18 coordinates: [ 0.625000000000000, 0.500000000000000, 0.750000000000000 ] mass: 162.500000 reduced_to: 6 - symbol: Dy # 19 coordinates: [ 0.875000000000000, 0.000000000000000, 0.750000000000000 ] mass: 162.500000 reduced_to: 7 - symbol: Dy # 20 coordinates: [ 0.750000000000000, 0.875000000000000, 0.000000000000000 ] mass: 162.500000 reduced_to: 8 - symbol: Dy # 21 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 22 coordinates: [ 0.250000000000000, 0.625000000000000, 0.000000000000000 ] mass: 162.500000 reduced_to: 10 - symbol: Dy # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 162.500000 reduced_to: 11 - symbol: Dy # 24 coordinates: [ 0.875000000000000, 0.500000000000000, 0.250000000000000 ] mass: 162.500000 reduced_to: 12 - symbol: Al # 25 coordinates: [ 0.250000000000000, 0.375000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 26 - symbol: Al # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 27 - symbol: Al # 28 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 29 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 30 - symbol: Al # 31 coordinates: [ 0.875000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 31 - symbol: Al # 32 coordinates: [ 0.375000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 32 - symbol: Al # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 34 coordinates: [ 0.250000000000000, 0.625000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 34 - symbol: Al # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 35 - symbol: Al # 36 coordinates: [ 0.250000000000000, 0.875000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 36 - symbol: Al # 37 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 38 - symbol: Al # 39 coordinates: [ 0.625000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 39 - symbol: Al # 40 coordinates: [ 0.125000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 40 - symbol: Al # 41 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 42 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 42 - symbol: Al # 43 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 43 - symbol: Al # 44 coordinates: [ 0.250000000000000, 0.125000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 44 - symbol: Al # 45 coordinates: [ 0.750000000000000, 0.875000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 46 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 26 - symbol: Al # 47 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 27 - symbol: Al # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 49 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 50 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 30 - symbol: Al # 51 coordinates: [ 0.375000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 31 - symbol: Al # 52 coordinates: [ 0.875000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 32 - symbol: Al # 53 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 54 coordinates: [ 0.750000000000000, 0.125000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 34 - symbol: Al # 55 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 35 - symbol: Al # 56 coordinates: [ 0.750000000000000, 0.375000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 36 - symbol: Al # 57 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 58 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 38 - symbol: Al # 59 coordinates: [ 0.125000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 39 - symbol: Al # 60 coordinates: [ 0.625000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 40 - symbol: Al # 61 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 62 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 42 - symbol: Al # 63 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 43 - symbol: Al # 64 coordinates: [ 0.750000000000000, 0.625000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 44 - symbol: O # 65 coordinates: [ 0.280217460000000, 0.601078260000000, 0.801672370000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.198327630000000, 0.280217460000000, 0.101078260000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.101078260000000, 0.198327630000000, 0.280217460000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.148921740000000, 0.469782540000000, 0.948327630000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.101078260000000, 0.698327630000000, 0.719782540000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.969782540000000, 0.551672370000000, 0.851078260000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.948327630000000, 0.351078260000000, 0.969782540000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.101078260000000, 0.301672370000000, 0.780217460000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.051672370000000, 0.148921740000000, 0.969782540000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.969782540000000, 0.051672370000000, 0.148921740000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.448327630000000, 0.148921740000000, 0.030217460000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.648921740000000, 0.530217460000000, 0.948327630000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.801672370000000, 0.219782540000000, 0.101078260000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.280217460000000, 0.101078260000000, 0.198327630000000 ] mass: 15.999400 reduced_to: 78 - symbol: O # 79 coordinates: [ 0.969782540000000, 0.448327630000000, 0.648921740000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.301672370000000, 0.280217460000000, 0.898921740000000 ] mass: 15.999400 reduced_to: 80 - symbol: O # 81 coordinates: [ 0.780217460000000, 0.398921740000000, 0.801672370000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.051672370000000, 0.851078260000000, 0.530217460000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.898921740000000, 0.198327630000000, 0.780217460000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 84 coordinates: [ 0.280217460000000, 0.398921740000000, 0.698327630000000 ] mass: 15.999400 reduced_to: 84 - symbol: O # 85 coordinates: [ 0.351078260000000, 0.530217460000000, 0.448327630000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.198327630000000, 0.719782540000000, 0.398921740000000 ] mass: 15.999400 reduced_to: 86 - symbol: O # 87 coordinates: [ 0.351078260000000, 0.969782540000000, 0.948327630000000 ] mass: 15.999400 reduced_to: 87 - symbol: O # 88 coordinates: [ 0.469782540000000, 0.448327630000000, 0.851078260000000 ] mass: 15.999400 reduced_to: 88 - symbol: O # 89 coordinates: [ 0.030217460000000, 0.051672370000000, 0.648921740000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.148921740000000, 0.530217460000000, 0.551672370000000 ] mass: 15.999400 reduced_to: 90 - symbol: O # 91 coordinates: [ 0.301672370000000, 0.780217460000000, 0.101078260000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.148921740000000, 0.969782540000000, 0.051672370000000 ] mass: 15.999400 reduced_to: 92 - symbol: O # 93 coordinates: [ 0.219782540000000, 0.101078260000000, 0.801672370000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.601078260000000, 0.301672370000000, 0.719782540000000 ] mass: 15.999400 reduced_to: 94 - symbol: O # 95 coordinates: [ 0.448327630000000, 0.648921740000000, 0.969782540000000 ] mass: 15.999400 reduced_to: 95 - symbol: O # 96 coordinates: [ 0.719782540000000, 0.101078260000000, 0.698327630000000 ] mass: 15.999400 reduced_to: 96 - symbol: O # 97 coordinates: [ 0.198327630000000, 0.219782540000000, 0.601078260000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.530217460000000, 0.051672370000000, 0.851078260000000 ] mass: 15.999400 reduced_to: 98 - symbol: O # 99 coordinates: [ 0.219782540000000, 0.398921740000000, 0.301672370000000 ] mass: 15.999400 reduced_to: 99 - symbol: O # 100 coordinates: [ 0.698327630000000, 0.280217460000000, 0.398921740000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 101 coordinates: [ 0.851078260000000, 0.969782540000000, 0.551672370000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.051672370000000, 0.351078260000000, 0.469782540000000 ] mass: 15.999400 reduced_to: 102 - symbol: O # 103 coordinates: [ 0.530217460000000, 0.448327630000000, 0.351078260000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 104 coordinates: [ 0.448327630000000, 0.351078260000000, 0.530217460000000 ] mass: 15.999400 reduced_to: 104 - symbol: O # 105 coordinates: [ 0.398921740000000, 0.198327630000000, 0.719782540000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.551672370000000, 0.148921740000000, 0.530217460000000 ] mass: 15.999400 reduced_to: 106 - symbol: O # 107 coordinates: [ 0.530217460000000, 0.948327630000000, 0.648921740000000 ] mass: 15.999400 reduced_to: 107 - symbol: O # 108 coordinates: [ 0.398921740000000, 0.801672370000000, 0.780217460000000 ] mass: 15.999400 reduced_to: 108 - symbol: O # 109 coordinates: [ 0.351078260000000, 0.030217460000000, 0.551672370000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.398921740000000, 0.301672370000000, 0.219782540000000 ] mass: 15.999400 reduced_to: 110 - symbol: O # 111 coordinates: [ 0.301672370000000, 0.219782540000000, 0.398921740000000 ] mass: 15.999400 reduced_to: 111 - symbol: O # 112 coordinates: [ 0.219782540000000, 0.898921740000000, 0.698327630000000 ] mass: 15.999400 reduced_to: 112 - symbol: O # 113 coordinates: [ 0.780217460000000, 0.101078260000000, 0.301672370000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 114 coordinates: [ 0.698327630000000, 0.780217460000000, 0.601078260000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 115 coordinates: [ 0.601078260000000, 0.698327630000000, 0.780217460000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 116 coordinates: [ 0.648921740000000, 0.969782540000000, 0.448327630000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 117 coordinates: [ 0.601078260000000, 0.198327630000000, 0.219782540000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 118 coordinates: [ 0.469782540000000, 0.051672370000000, 0.351078260000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 119 coordinates: [ 0.448327630000000, 0.851078260000000, 0.469782540000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 120 coordinates: [ 0.601078260000000, 0.801672370000000, 0.280217460000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 121 coordinates: [ 0.551672370000000, 0.648921740000000, 0.469782540000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 122 coordinates: [ 0.469782540000000, 0.551672370000000, 0.648921740000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 123 coordinates: [ 0.948327630000000, 0.648921740000000, 0.530217460000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 124 coordinates: [ 0.148921740000000, 0.030217460000000, 0.448327630000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 125 coordinates: [ 0.301672370000000, 0.719782540000000, 0.601078260000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 126 coordinates: [ 0.780217460000000, 0.601078260000000, 0.698327630000000 ] mass: 15.999400 reduced_to: 78 - symbol: O # 127 coordinates: [ 0.469782540000000, 0.948327630000000, 0.148921740000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 128 coordinates: [ 0.801672370000000, 0.780217460000000, 0.398921740000000 ] mass: 15.999400 reduced_to: 80 - symbol: O # 129 coordinates: [ 0.280217460000000, 0.898921740000000, 0.301672370000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 130 coordinates: [ 0.551672370000000, 0.351078260000000, 0.030217460000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 131 coordinates: [ 0.398921740000000, 0.698327630000000, 0.280217460000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 132 coordinates: [ 0.780217460000000, 0.898921740000000, 0.198327630000000 ] mass: 15.999400 reduced_to: 84 - symbol: O # 133 coordinates: [ 0.851078260000000, 0.030217460000000, 0.948327630000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 134 coordinates: [ 0.698327630000000, 0.219782540000000, 0.898921740000000 ] mass: 15.999400 reduced_to: 86 - symbol: O # 135 coordinates: [ 0.851078260000000, 0.469782540000000, 0.448327630000000 ] mass: 15.999400 reduced_to: 87 - symbol: O # 136 coordinates: [ 0.969782540000000, 0.948327630000000, 0.351078260000000 ] mass: 15.999400 reduced_to: 88 - symbol: O # 137 coordinates: [ 0.530217460000000, 0.551672370000000, 0.148921740000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 138 coordinates: [ 0.648921740000000, 0.030217460000000, 0.051672370000000 ] mass: 15.999400 reduced_to: 90 - symbol: O # 139 coordinates: [ 0.801672370000000, 0.280217460000000, 0.601078260000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 140 coordinates: [ 0.648921740000000, 0.469782540000000, 0.551672370000000 ] mass: 15.999400 reduced_to: 92 - symbol: O # 141 coordinates: [ 0.719782540000000, 0.601078260000000, 0.301672370000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 142 coordinates: [ 0.101078260000000, 0.801672370000000, 0.219782540000000 ] mass: 15.999400 reduced_to: 94 - symbol: O # 143 coordinates: [ 0.948327630000000, 0.148921740000000, 0.469782540000000 ] mass: 15.999400 reduced_to: 95 - symbol: O # 144 coordinates: [ 0.219782540000000, 0.601078260000000, 0.198327630000000 ] mass: 15.999400 reduced_to: 96 - symbol: O # 145 coordinates: [ 0.698327630000000, 0.719782540000000, 0.101078260000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 146 coordinates: [ 0.030217460000000, 0.551672370000000, 0.351078260000000 ] mass: 15.999400 reduced_to: 98 - symbol: O # 147 coordinates: [ 0.719782540000000, 0.898921740000000, 0.801672370000000 ] mass: 15.999400 reduced_to: 99 - symbol: O # 148 coordinates: [ 0.198327630000000, 0.780217460000000, 0.898921740000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 149 coordinates: [ 0.351078260000000, 0.469782540000000, 0.051672370000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 150 coordinates: [ 0.551672370000000, 0.851078260000000, 0.969782540000000 ] mass: 15.999400 reduced_to: 102 - symbol: O # 151 coordinates: [ 0.030217460000000, 0.948327630000000, 0.851078260000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 152 coordinates: [ 0.948327630000000, 0.851078260000000, 0.030217460000000 ] mass: 15.999400 reduced_to: 104 - symbol: O # 153 coordinates: [ 0.898921740000000, 0.698327630000000, 0.219782540000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 154 coordinates: [ 0.051672370000000, 0.648921740000000, 0.030217460000000 ] mass: 15.999400 reduced_to: 106 - symbol: O # 155 coordinates: [ 0.030217460000000, 0.448327630000000, 0.148921740000000 ] mass: 15.999400 reduced_to: 107 - symbol: O # 156 coordinates: [ 0.898921740000000, 0.301672370000000, 0.280217460000000 ] mass: 15.999400 reduced_to: 108 - symbol: O # 157 coordinates: [ 0.851078260000000, 0.530217460000000, 0.051672370000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 158 coordinates: [ 0.898921740000000, 0.801672370000000, 0.719782540000000 ] mass: 15.999400 reduced_to: 110 - symbol: O # 159 coordinates: [ 0.801672370000000, 0.719782540000000, 0.898921740000000 ] mass: 15.999400 reduced_to: 111 - symbol: O # 160 coordinates: [ 0.719782540000000, 0.398921740000000, 0.198327630000000 ] mass: 15.999400 reduced_to: 112displacements:- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003855000000000, -0.1219368800000000, -0.0213282100000000 ] - [ 0.0006029300000000, 0.0002063200000000, -0.0025556900000000 ] - [ 0.0011430800000000, -0.0023160900000000, -0.0006057100000000 ] - [ 0.0131529500000000, 0.0154033200000000, 0.0164666900000000 ] - [ -0.0011425400000000, 0.0048193100000000, -0.0030538500000000 ] - [ -0.0000003900000000, 0.0022376900000000, -0.0000004200000000 ] - [ -0.0000029300000000, -0.0017194700000000, 0.0002493300000000 ] - [ -0.0039335800000000, -0.0042187400000000, 0.0132247000000000 ] - [ -0.0030553000000000, 0.0002056700000000, -0.0009824400000000 ] - [ 0.0009933300000000, 0.0021109200000000, 0.0006451600000000 ] - [ -0.0006456900000000, 0.0002869100000000, 0.0008587600000000 ] - [ 0.0000083800000000, 0.0053382900000000, 0.0007128900000000 ] - [ 0.0000014400000000, 0.0011735700000000, 0.0001638700000000 ] - [ 0.0030719900000000, 0.0001919900000000, -0.0009793800000000 ] - [ 0.0011486300000000, 0.0048214500000000, -0.0030751200000000 ] - [ 0.0006450400000000, 0.0002744100000000, 0.0008587000000000 ] - [ -0.0011458400000000, -0.0023345000000000, -0.0005980600000000 ] - [ 0.0000048300000000, -0.0024655400000000, -0.0000003000000000 ] - [ -0.0000062500000000, 0.0067348900000000, -0.0002489400000000 ] - [ -0.0009972200000000, 0.0021000700000000, 0.0006459100000000 ] - [ -0.0006007700000000, 0.0001903900000000, -0.0025692200000000 ] - [ 0.0039400500000000, -0.0043077600000000, 0.0132360600000000 ] - [ -0.0133067600000000, 0.0154935600000000, 0.0166284700000000 ] - [ 0.0000036700000000, -0.0020788100000000, 0.0007129700000000 ] - [ -0.0031455300000000, -0.0026731100000000, -0.0075367600000000 ] - [ 0.0000661800000000, 0.0016256800000000, 0.0000599400000000 ] - [ -0.0138214800000000, 0.0099349700000000, -0.0137724500000000 ] - [ -0.0004401400000000, 0.0001340200000000, 0.0000292400000000 ] - [ 0.0004270700000000, 0.0000108600000000, 0.0000845100000000 ] - [ 0.0137153200000000, 0.0098288200000000, -0.0136676900000000 ] - [ 0.0001057400000000, -0.0138942100000000, -0.0081930700000000 ] - [ -0.0000879900000000, -0.0208963200000000, -0.0060043700000000 ] - [ -0.0005549000000000, 0.0046510100000000, 0.0003362900000000 ] - [ 0.0031158200000000, -0.0027527200000000, -0.0075521100000000 ] - [ 0.0004403600000000, 0.0001225600000000, 0.0000288800000000 ] - [ 0.0013938700000000, 0.0041413500000000, 0.0027519400000000 ] - [ -0.0029283100000000, -0.0094300600000000, 0.0036112900000000 ] - [ 0.0005483600000000, 0.0046465300000000, 0.0003444300000000 ] - [ -0.0000002900000000, 0.0016917200000000, -0.0002353800000000 ] - [ -0.0000057300000000, 0.0079728100000000, 0.0001932700000000 ] - [ -0.0020313800000000, 0.0007777800000000, 0.0008809400000000 ] - [ -0.0190486700000000, 0.0207022700000000, 0.0010995900000000 ] - [ 0.0020316100000000, 0.0007607300000000, 0.0008849300000000 ] - [ -0.0013819600000000, 0.0041354100000000, 0.0027280100000000 ] - [ -0.0004349500000000, 0.0013177100000000, -0.0004789100000000 ] - [ 0.0029887500000000, -0.0094057400000000, 0.0035020200000000 ] - [ -0.0003847200000000, -0.0001003400000000, -0.0004338400000000 ] - [ -0.0030215400000000, -0.0005106900000000, -0.0002603800000000 ] - [ 0.0192946300000000, 0.0209019000000000, 0.0011276400000000 ] - [ 0.0003862600000000, -0.0001081600000000, -0.0004377700000000 ] - [ 0.0000012700000000, 0.0012796300000000, -0.0000349000000000 ] - [ -0.0000020600000000, 0.0012936600000000, 0.0000914200000000 ] - [ 0.0003300900000000, -0.0022590500000000, 0.0001295300000000 ] - [ 0.0004300600000000, 0.0013220500000000, -0.0004758400000000 ] - [ 0.0030081200000000, -0.0004845200000000, -0.0002644600000000 ] - [ 0.0014028000000000, -0.0010967300000000, 0.0012345900000000 ] - [ -0.0000603900000000, 0.0016237600000000, 0.0000634200000000 ] - [ -0.0003371400000000, -0.0022626600000000, 0.0001315600000000 ] - [ -0.0000005000000000, -0.0021447000000000, -0.0001107600000000 ] - [ -0.0000000100000000, -0.0008367300000000, 0.0001731700000000 ] - [ -0.0005715400000000, 0.0007730200000000, 0.0020346400000000 ] - [ -0.0004285400000000, 0.0000047900000000, 0.0000832000000000 ] - [ 0.0005734800000000, 0.0007857600000000, 0.0020322900000000 ] - [ -0.0013912200000000, -0.0011095200000000, 0.0012267700000000 ] - [ 0.0087012800000000, 0.0228664300000000, 0.0029977300000000 ] - [ 0.0000889400000000, 0.0001422500000000, 0.0014719700000000 ] - [ 0.0002080500000000, -0.0007963800000000, -0.0002439000000000 ] - [ -0.0002223700000000, 0.0132675800000000, 0.0000450200000000 ] - [ 0.0032451800000000, 0.0028535500000000, 0.0007467300000000 ] - [ -0.0002265600000000, 0.0144581400000000, 0.0003800600000000 ] - [ -0.0035382000000000, 0.0031486100000000, 0.0042530100000000 ] - [ -0.0033841200000000, 0.0013768200000000, 0.0009791200000000 ] - [ -0.0011081600000000, -0.0043585500000000, 0.0041456900000000 ] - [ -0.0003156300000000, -0.0015437500000000, 0.0005625800000000 ] - [ 0.0007942100000000, -0.0010988300000000, 0.0005810100000000 ] - [ 0.0002950800000000, 0.0013850700000000, 0.0000768600000000 ] - [ -0.0006259100000000, -0.0003949700000000, 0.0002736200000000 ] - [ 0.0001284800000000, -0.0010981100000000, 0.0003385400000000 ] - [ 0.0001158200000000, 0.0143233700000000, 0.0003235400000000 ] - [ 0.0050475200000000, -0.0023895500000000, 0.0050180400000000 ] - [ -0.0007631600000000, 0.0026524900000000, 0.0013860000000000 ] - [ 0.0011137600000000, -0.0043634600000000, 0.0041822400000000 ] - [ -0.0069776700000000, -0.0041388800000000, 0.0000873500000000 ] - [ -0.0080817300000000, 0.0225335800000000, 0.0027476900000000 ] - [ -0.0004436600000000, 0.0026055800000000, 0.0000487900000000 ] - [ -0.0000842600000000, 0.0001438300000000, 0.0014655900000000 ] - [ -0.0002483500000000, -0.0024863500000000, -0.0001773400000000 ] - [ 0.0002862300000000, 0.0037078200000000, 0.0011443700000000 ] - [ -0.0002411600000000, -0.0046157200000000, -0.0002681200000000 ] - [ 0.0002086300000000, 0.0133084900000000, 0.0000125600000000 ] - [ -0.0008967900000000, -0.0004571300000000, -0.0014784800000000 ] - [ -0.0000410400000000, -0.0028287400000000, -0.0004249900000000 ] - [ 0.0022653900000000, -0.0069749400000000, 0.0003860700000000 ] - [ 0.0004147400000000, 0.0006314700000000, 0.0001808700000000 ] - [ -0.0018578300000000, 0.0003593000000000, -0.0016448600000000 ] - [ -0.0007251200000000, -0.0017804500000000, -0.0001166900000000 ] - [ 0.0029524000000000, -0.0048467500000000, -0.0064672200000000 ] - [ 0.0000225300000000, -0.0012630200000000, -0.0000056200000000 ] - [ 0.0001256500000000, 0.0014823400000000, -0.0010812200000000 ] - [ -0.0002087400000000, 0.0000187900000000, -0.0004762700000000 ] - [ 0.0001427400000000, -0.0019145200000000, 0.0002510900000000 ] - [ 0.0001867900000000, 0.0015599600000000, -0.0036512000000000 ] - [ 0.0000272200000000, 0.0007805200000000, -0.0003504600000000 ] - [ 0.0018660600000000, 0.0003562800000000, -0.0016341100000000 ] - [ 0.0026032400000000, -0.0025820400000000, -0.0000812900000000 ] - [ 0.0001174500000000, -0.0008337300000000, -0.0003877700000000 ] - [ -0.0000066000000000, -0.0012603500000000, -0.0000099800000000 ] - [ -0.0026253600000000, -0.0025719500000000, -0.0000666100000000 ] - [ 0.0002472500000000, -0.0024649100000000, -0.0001734800000000 ] - [ 0.0003232400000000, 0.0004342000000000, -0.0000939300000000 ] - [ 0.0008939300000000, -0.0004894000000000, -0.0014785000000000 ] - [ -0.0022885200000000, -0.0069961300000000, 0.0003912300000000 ] - [ -0.0002020700000000, -0.0007566200000000, -0.0002668700000000 ] - [ 0.0003841500000000, -0.0001301900000000, 0.0007043800000000 ] - [ -0.0004117600000000, 0.0006408500000000, 0.0001994100000000 ] - [ -0.0001227700000000, -0.0010216200000000, -0.0000120600000000 ] - [ 0.0001187500000000, -0.0002977600000000, -0.0000734200000000 ] - [ 0.0000705800000000, -0.0008146200000000, -0.0001123600000000 ] - [ -0.0008004300000000, -0.0010911300000000, 0.0005663800000000 ] - [ -0.0001123300000000, -0.0002937200000000, -0.0000529400000000 ] - [ -0.0000883300000000, 0.0007166300000000, 0.0003286900000000 ] - [ -0.0002992100000000, 0.0037139600000000, 0.0011291300000000 ] - [ 0.0035541600000000, 0.0031766100000000, 0.0043052300000000 ] - [ 0.0000332000000000, -0.0028082800000000, -0.0004151000000000 ] - [ -0.0050879300000000, -0.0024035800000000, 0.0050610000000000 ] - [ 0.0007572300000000, 0.0026861200000000, 0.0013781300000000 ] - [ -0.0000913700000000, -0.0008108200000000, -0.0001204200000000 ] - [ 0.0006274800000000, -0.0003713000000000, 0.0002681800000000 ] - [ -0.0001099800000000, -0.0011011600000000, 0.0003408600000000 ] - [ 0.0000876000000000, 0.0007163100000000, 0.0003475700000000 ] - [ -0.0003298600000000, 0.0004403600000000, -0.0000746000000000 ] - [ 0.0002235000000000, -0.0007598600000000, -0.0002679200000000 ] - [ -0.0001289500000000, -0.0018931500000000, 0.0002483500000000 ] - [ -0.0003836100000000, -0.0001574600000000, 0.0006974200000000 ] - [ -0.0009318300000000, 0.0019679200000000, -0.0017038900000000 ] - [ 0.0002991500000000, -0.0015423300000000, 0.0005727300000000 ] - [ -0.0000062000000000, 0.0007824600000000, -0.0003554800000000 ] - [ 0.0001164100000000, -0.0010018300000000, -0.0000153500000000 ] - [ -0.0026379200000000, -0.0002561100000000, -0.0009975800000000 ] - [ -0.0003036200000000, 0.0013648100000000, 0.0000740500000000 ] - [ 0.0000145000000000, 0.0007945900000000, -0.0000231400000000 ] - [ -0.0002015700000000, -0.0007908400000000, -0.0002625200000000 ] - [ -0.0009018900000000, -0.0026814500000000, -0.0024338900000000 ] - [ -0.0001422700000000, 0.0014959400000000, -0.0010769700000000 ] - [ 0.0002098000000000, 0.0000050300000000, -0.0004682800000000 ] - [ 0.0002043900000000, 0.0016846100000000, 0.0006287900000000 ] - [ 0.0007120600000000, -0.0017849100000000, -0.0001205100000000 ] - [ -0.0029870600000000, -0.0048516100000000, -0.0065309200000000 ] - [ 0.0004697400000000, 0.0025839900000000, 0.0000578100000000 ] - [ -0.0001189600000000, -0.0008217900000000, -0.0004093300000000 ] - [ 0.0002661400000000, -0.0046143400000000, -0.0002667500000000 ] - [ 0.0009068900000000, -0.0026755800000000, -0.0024298100000000 ] - [ 0.0006778500000000, 0.0004045200000000, -0.0003828100000000 ] - [ -0.0001810700000000, 0.0015923400000000, -0.0036328400000000 ] - [ -0.0001960600000000, 0.0016768200000000, 0.0006340100000000 ] - [ -0.0006835900000000, 0.0003966700000000, -0.0003641700000000 ] - [ 0.0009288200000000, 0.0019820900000000, -0.0016873900000000 ] - [ 0.0070093400000000, -0.0041558500000000, 0.0000648800000000 ] - [ 0.0026390100000000, -0.0002505700000000, -0.0010040100000000 ] - [ -0.0000352800000000, 0.0007835000000000, -0.0000219900000000 ]- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.2167464900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0023159800000000, 0.0009823900000000, -0.0017855800000000 ] - [ 0.0048198400000000, 0.0017809200000000, -0.0025512000000000 ] - [ -0.0042274200000000, 0.0165347100000000, 0.0045423500000000 ] - [ -0.0023330000000000, -0.0017839600000000, 0.0009795100000000 ] - [ -0.0016693300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007354800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0043001300000000, -0.0045060200000000, -0.0165670400000000 ] - [ 0.0048228400000000, -0.0025755100000000, 0.0017902700000000 ] - [ 0.0021085600000000, 0.0013192300000000, 0.0008593800000000 ] - [ 0.0021009800000000, -0.0008580700000000, -0.0013233000000000 ] - [ -0.0005204200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0015062200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0048228400000000, 0.0025755100000000, -0.0017902700000000 ] - [ -0.0023330000000000, 0.0017839600000000, -0.0009795100000000 ] - [ 0.0021009800000000, 0.0008580700000000, 0.0013233000000000 ] - [ 0.0048198400000000, -0.0017809200000000, 0.0025512000000000 ] - [ 0.0122196300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007464200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0021085600000000, -0.0013192300000000, -0.0008593800000000 ] - [ -0.0023159800000000, -0.0009823900000000, 0.0017855800000000 ] - [ -0.0043001300000000, 0.0045060200000000, 0.0165670400000000 ] - [ -0.0042274200000000, -0.0165347100000000, -0.0045423500000000 ] - [ -0.0004965700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0013702500000000, -0.0026543200000000, 0.0071265400000000 ] - [ 0.0011108900000000, 0.0000634800000000, -0.0005042800000000 ] - [ -0.0012815500000000, -0.0071219200000000, 0.0026913400000000 ] - [ -0.0011394800000000, -0.0006523800000000, -0.0002296800000000 ] - [ 0.0011153500000000, 0.0005019300000000, -0.0000633400000000 ] - [ -0.0012815500000000, 0.0071219200000000, -0.0026913400000000 ] - [ 0.0514789500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0523561000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0011353800000000, 0.0002244200000000, 0.0006547300000000 ] - [ -0.0013702500000000, 0.0026543200000000, -0.0071265400000000 ] - [ -0.0011394800000000, 0.0006523800000000, 0.0002296800000000 ] - [ -0.0006641100000000, 0.0012943800000000, 0.0010216800000000 ] - [ -0.0080634500000000, -0.0047799600000000, 0.0209402900000000 ] - [ -0.0011353800000000, -0.0002244200000000, -0.0006547300000000 ] - [ 0.0023301800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0027603100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0044727600000000, -0.0019830900000000, -0.0009637200000000 ] - [ -0.0081760300000000, -0.0210544600000000, 0.0048141900000000 ] - [ 0.0044727600000000, 0.0019830900000000, 0.0009637200000000 ] - [ -0.0006641100000000, -0.0012943800000000, -0.0010216800000000 ] - [ 0.0010500600000000, -0.0004693100000000, 0.0002979600000000 ] - [ -0.0080634500000000, 0.0047799600000000, -0.0209402900000000 ] - [ 0.0010457200000000, -0.0002994500000000, 0.0004740800000000 ] - [ 0.0040421300000000, -0.0032060200000000, 0.0001126600000000 ] - [ -0.0081760300000000, 0.0210544600000000, -0.0048141900000000 ] - [ 0.0010457200000000, 0.0002994500000000, -0.0004740800000000 ] - [ 0.0000747300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000809200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0040350300000000, -0.0001046800000000, 0.0032401000000000 ] - [ 0.0010500600000000, 0.0004693100000000, -0.0002979600000000 ] - [ 0.0040421300000000, 0.0032060200000000, -0.0001126600000000 ] - [ 0.0044771000000000, 0.0009557700000000, 0.0019800900000000 ] - [ 0.0011108900000000, -0.0000634800000000, 0.0005042800000000 ] - [ 0.0040350300000000, 0.0001046800000000, -0.0032401000000000 ] - [ -0.0027651700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0023268800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006636700000000, -0.0010208500000000, -0.0012955900000000 ] - [ 0.0011153500000000, -0.0005019300000000, 0.0000633400000000 ] - [ -0.0006636700000000, 0.0010208500000000, 0.0012955900000000 ] - [ 0.0044771000000000, -0.0009557700000000, -0.0019800900000000 ] - [ 0.0245384100000000, 0.0005909600000000, 0.0014103400000000 ] - [ 0.0015272000000000, 0.0007492600000000, -0.0011349600000000 ] - [ 0.0015357900000000, -0.0002547500000000, -0.0001908300000000 ] - [ 0.0167121700000000, -0.0000737900000000, 0.0001422300000000 ] - [ 0.0167218500000000, -0.0000427500000000, 0.0000520200000000 ] - [ 0.0231033100000000, -0.0009092300000000, 0.0001968800000000 ] - [ 0.0004688200000000, -0.0041448800000000, 0.0044410700000000 ] - [ 0.0167218500000000, 0.0000427500000000, -0.0000520200000000 ] - [ 0.0015129300000000, -0.0011552600000000, 0.0007439600000000 ] - [ 0.0004475200000000, -0.0001634200000000, 0.0002479300000000 ] - [ -0.0006135700000000, 0.0004975300000000, -0.0006615100000000 ] - [ -0.0038890500000000, -0.0001000700000000, -0.0001471200000000 ] - [ -0.0006228500000000, -0.0006812100000000, 0.0005012500000000 ] - [ 0.0004740600000000, 0.0002510800000000, -0.0001579800000000 ] - [ 0.0231033100000000, 0.0009092300000000, -0.0001968800000000 ] - [ 0.0004917600000000, 0.0044833500000000, -0.0041843000000000 ] - [ -0.0087156700000000, -0.0034010400000000, 0.0015569200000000 ] - [ 0.0015129300000000, 0.0011552600000000, -0.0007439600000000 ] - [ 0.0000307300000000, -0.0022039800000000, 0.0005513300000000 ] - [ 0.0245384100000000, -0.0005909600000000, -0.0014103400000000 ] - [ 0.0000680300000000, -0.0005313500000000, 0.0022130800000000 ] - [ 0.0015272000000000, -0.0007492600000000, 0.0011349600000000 ] - [ -0.0000048800000000, -0.0004102200000000, -0.0003966600000000 ] - [ -0.0087759500000000, 0.0015732200000000, -0.0034124100000000 ] - [ 0.0014776200000000, -0.0015828300000000, 0.0000660800000000 ] - [ 0.0167121700000000, 0.0000737900000000, -0.0001422300000000 ] - [ 0.0000202600000000, -0.0012709500000000, -0.0010116200000000 ] - [ 0.0015288000000000, -0.0002159000000000, -0.0002601900000000 ] - [ 0.0022682900000000, 0.0002363700000000, -0.0000869300000000 ] - [ -0.0038794700000000, -0.0001389300000000, -0.0001175100000000 ] - [ -0.0031456300000000, -0.0012994000000000, -0.0028930000000000 ] - [ -0.0014905400000000, -0.0005393200000000, 0.0000524200000000 ] - [ 0.0050839700000000, 0.0043009700000000, 0.0019826100000000 ] - [ -0.0012538300000000, 0.0004995400000000, -0.0002211800000000 ] - [ 0.0014603500000000, -0.0000768400000000, 0.0015809400000000 ] - [ -0.0015340700000000, -0.0004579800000000, -0.0006318500000000 ] - [ -0.0003320500000000, 0.0000737300000000, -0.0003432600000000 ] - [ 0.0050558100000000, -0.0019702500000000, -0.0043079800000000 ] - [ -0.0014639600000000, -0.0000478300000000, 0.0005499300000000 ] - [ -0.0031456300000000, 0.0012994000000000, 0.0028930000000000 ] - [ -0.0030430600000000, 0.0043171200000000, -0.0002803400000000 ] - [ -0.0015398400000000, 0.0006259400000000, 0.0004857500000000 ] - [ -0.0012538300000000, -0.0004995400000000, 0.0002211800000000 ] - [ -0.0030430600000000, -0.0043171200000000, 0.0002803400000000 ] - [ -0.0000048800000000, 0.0004102200000000, 0.0003966600000000 ] - [ -0.0003344500000000, 0.0003380300000000, -0.0000975900000000 ] - [ 0.0000202600000000, 0.0012709500000000, 0.0010116200000000 ] - [ 0.0022682900000000, -0.0002363700000000, 0.0000869300000000 ] - [ -0.0005256500000000, -0.0002174100000000, -0.0001953400000000 ] - [ -0.0020763000000000, 0.0009644800000000, -0.0002728100000000 ] - [ -0.0038794700000000, 0.0001389300000000, 0.0001175100000000 ] - [ -0.0012228200000000, -0.0000511500000000, -0.0000479500000000 ] - [ -0.0012145400000000, 0.0000547000000000, 0.0000265300000000 ] - [ -0.0005464700000000, 0.0001901400000000, 0.0002251100000000 ] - [ -0.0006135700000000, -0.0004975300000000, 0.0006615100000000 ] - [ -0.0012145400000000, -0.0000547000000000, -0.0000265300000000 ] - [ -0.0020786100000000, -0.0002854800000000, 0.0009513300000000 ] - [ -0.0087759500000000, -0.0015732200000000, 0.0034124100000000 ] - [ 0.0004688200000000, 0.0041448800000000, -0.0044410700000000 ] - [ 0.0015288000000000, 0.0002159000000000, 0.0002601900000000 ] - [ 0.0004917600000000, -0.0044833500000000, 0.0041843000000000 ] - [ -0.0087156700000000, 0.0034010400000000, -0.0015569200000000 ] - [ -0.0005464700000000, -0.0001901400000000, -0.0002251100000000 ] - [ -0.0006228500000000, 0.0006812100000000, -0.0005012500000000 ] - [ 0.0004740600000000, -0.0002510800000000, 0.0001579800000000 ] - [ -0.0020786100000000, 0.0002854800000000, -0.0009513300000000 ] - [ -0.0003344500000000, -0.0003380300000000, 0.0000975900000000 ] - [ -0.0005256500000000, 0.0002174100000000, 0.0001953400000000 ] - [ -0.0003320500000000, -0.0000737300000000, 0.0003432600000000 ] - [ -0.0020763000000000, -0.0009644800000000, 0.0002728100000000 ] - [ -0.0030365300000000, 0.0002613700000000, -0.0043030400000000 ] - [ 0.0004475200000000, 0.0001634200000000, -0.0002479300000000 ] - [ -0.0014639600000000, 0.0000478300000000, -0.0005499300000000 ] - [ -0.0012228200000000, 0.0000511500000000, 0.0000479500000000 ] - [ -0.0031602700000000, -0.0028662500000000, -0.0012859100000000 ] - [ -0.0038890500000000, 0.0001000700000000, 0.0001471200000000 ] - [ -0.0012798100000000, 0.0002295600000000, -0.0005005900000000 ] - [ 0.0015357900000000, 0.0002547500000000, 0.0001908300000000 ] - [ 0.0000203900000000, -0.0010226600000000, -0.0012977900000000 ] - [ 0.0014603500000000, 0.0000768400000000, -0.0015809400000000 ] - [ -0.0015340700000000, 0.0004579800000000, 0.0006318500000000 ] - [ 0.0022705900000000, 0.0000858800000000, -0.0002453600000000 ] - [ -0.0014905400000000, 0.0005393200000000, -0.0000524200000000 ] - [ 0.0050839700000000, -0.0043009700000000, -0.0019826100000000 ] - [ 0.0000680300000000, 0.0005313500000000, -0.0022130800000000 ] - [ -0.0015398400000000, -0.0006259400000000, -0.0004857500000000 ] - [ 0.0014776200000000, 0.0015828300000000, -0.0000660800000000 ] - [ 0.0000203900000000, 0.0010226600000000, 0.0012977900000000 ] - [ -0.0000182100000000, 0.0004018000000000, 0.0003858900000000 ] - [ 0.0050558100000000, 0.0019702500000000, 0.0043079800000000 ] - [ 0.0022705900000000, -0.0000858800000000, 0.0002453600000000 ] - [ -0.0000182100000000, -0.0004018000000000, -0.0003858900000000 ] - [ -0.0030365300000000, -0.0002613700000000, 0.0043030400000000 ] - [ 0.0000307300000000, 0.0022039800000000, -0.0005513300000000 ] - [ -0.0031602700000000, 0.0028662500000000, 0.0012859100000000 ] - [ -0.0012798100000000, -0.0002295600000000, 0.0005005900000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0013088100000000, -0.0031184400000000, 0.0137928100000000 ] - [ 0.0098714900000000, 0.0074954200000000, -0.0070741200000000 ] - [ 0.0079721900000000, 0.0000029700000000, -0.0001105300000000 ] - [ 0.0007691700000000, 0.0012293400000000, 0.0019717400000000 ] - [ -0.0138936700000000, 0.0001042000000000, 0.0060025600000000 ] - [ -0.0006596500000000, 0.0013914400000000, -0.0005767600000000 ] - [ -0.0013439600000000, 0.0031426600000000, 0.0137402600000000 ] - [ -0.0021457500000000, 0.0000043100000000, -0.0001943300000000 ] - [ 0.0098912100000000, -0.0075928300000000, -0.0071700400000000 ] - [ 0.0012942000000000, -0.0000000900000000, -0.0000357800000000 ] - [ 0.0007684900000000, -0.0012328200000000, 0.0019887600000000 ] - [ -0.0006728700000000, -0.0013841500000000, -0.0005691600000000 ] - [ 0.0010472400000000, -0.0004369400000000, 0.0003859100000000 ] - [ -0.0001072200000000, 0.0004796400000000, -0.0002975700000000 ] - [ -0.0008365100000000, -0.0000009700000000, -0.0002359100000000 ] - [ 0.0007681600000000, 0.0027330900000000, 0.0010193100000000 ] - [ 0.0012807300000000, 0.0000012500000000, -0.0000916500000000 ] - [ 0.0044831100000000, 0.0014060800000000, -0.0020415500000000 ] - [ 0.0010492000000000, 0.0004283800000000, 0.0003852700000000 ] - [ 0.0016927200000000, -0.0000018500000000, -0.0001741400000000 ] - [ -0.0001001600000000, -0.0004758900000000, -0.0002969700000000 ] - [ -0.0208935200000000, -0.0001311400000000, -0.0081898100000000 ] - [ 0.0007877700000000, -0.0027459500000000, 0.0010213100000000 ] - [ 0.0044653700000000, -0.0013887600000000, -0.0020206200000000 ] - [ -0.2319253600000000, -0.0026882800000000, -0.0000233500000000 ] - [ 0.0000116200000000, -0.0002758900000000, -0.0001306800000000 ] - [ 0.0003218800000000, -0.0004663600000000, 0.0005252000000000 ] - [ -0.0073553700000000, -0.0004997200000000, -0.0060122500000000 ] - [ 0.0025424500000000, 0.0001012200000000, -0.0000670200000000 ] - [ 0.0058874700000000, 0.0057478700000000, 0.0051165700000000 ] - [ 0.0029378600000000, 0.0000253600000000, 0.0014532200000000 ] - [ -0.0039275200000000, 0.0039859700000000, -0.0057897100000000 ] - [ 0.0000162700000000, 0.0002738500000000, -0.0001321700000000 ] - [ -0.0016187900000000, -0.0000007500000000, 0.0003901800000000 ] - [ -0.0012762100000000, 0.0008288400000000, 0.0000817500000000 ] - [ -0.0010559700000000, -0.0000013200000000, 0.0002147700000000 ] - [ 0.0002840700000000, -0.0002669700000000, 0.0003394800000000 ] - [ 0.0004211700000000, 0.0022633800000000, -0.0001060800000000 ] - [ 0.0010600400000000, -0.0003399600000000, -0.0004663300000000 ] - [ -0.0014447100000000, -0.0000186700000000, 0.0001673400000000 ] - [ 0.0003388600000000, -0.0001694200000000, -0.0012528900000000 ] - [ -0.0073079100000000, 0.0005099900000000, -0.0059513300000000 ] - [ 0.0003400400000000, 0.0014551500000000, -0.0013052500000000 ] - [ -0.0009397700000000, -0.0000005600000000, -0.0002552800000000 ] - [ 0.0005849700000000, -0.0000002600000000, -0.0000004500000000 ] - [ 0.0177028700000000, -0.0093864600000000, -0.0010732300000000 ] - [ 0.0059237300000000, -0.0058131900000000, 0.0051741100000000 ] - [ 0.0012853600000000, 0.0000794900000000, 0.0000800900000000 ] - [ -0.0012790500000000, -0.0008361900000000, 0.0000911900000000 ] - [ 0.0003152100000000, 0.0004649400000000, 0.0005219700000000 ] - [ -0.0014554700000000, 0.0000190900000000, 0.0001645100000000 ] - [ 0.0010643500000000, 0.0003369100000000, -0.0004650800000000 ] - [ 0.0177612700000000, 0.0095446200000000, -0.0010147800000000 ] - [ 0.0021227200000000, -0.0000069600000000, 0.0003907200000000 ] - [ 0.0025410000000000, -0.0001063000000000, -0.0000768400000000 ] - [ 0.0013624500000000, 0.0000003900000000, -0.0000210900000000 ] - [ 0.0004131200000000, -0.0022842700000000, -0.0001117100000000 ] - [ 0.0002764500000000, 0.0002675400000000, 0.0003344900000000 ] - [ -0.0038655200000000, -0.0039757900000000, -0.0057719300000000 ] - [ 0.0029267700000000, -0.0000129300000000, 0.0014559300000000 ] - [ 0.0003501500000000, -0.0014542200000000, -0.0013099400000000 ] - [ 0.0012838100000000, -0.0000763300000000, 0.0000803400000000 ] - [ 0.0003515000000000, 0.0001631200000000, -0.0012521900000000 ] - [ 0.0027832600000000, 0.0000075000000000, 0.0002555200000000 ] - [ 0.0051434800000000, 0.0006371400000000, -0.0008154000000000 ] - [ 0.0357654700000000, 0.0241844200000000, -0.0269209800000000 ] - [ -0.0002050900000000, -0.0011070700000000, 0.0021768100000000 ] - [ 0.0770773200000000, -0.0448510100000000, 0.0250437500000000 ] - [ 0.0005120200000000, 0.0012918600000000, -0.0005378500000000 ] - [ -0.0035304100000000, 0.0019839700000000, -0.0024091000000000 ] - [ -0.0077038200000000, -0.0017591800000000, -0.0001855000000000 ] - [ 0.0018745000000000, -0.0035608600000000, -0.0050045500000000 ] - [ -0.0006458600000000, -0.0043137700000000, -0.0004433200000000 ] - [ -0.0005427900000000, -0.0013106600000000, 0.0007122400000000 ] - [ -0.0006282400000000, 0.0043443800000000, -0.0004087000000000 ] - [ -0.0032579000000000, -0.0008369800000000, -0.0000768500000000 ] - [ -0.0024639800000000, -0.0003677200000000, 0.0000433300000000 ] - [ 0.0027015100000000, -0.0027865900000000, 0.0009941600000000 ] - [ -0.0013056000000000, -0.0001667100000000, -0.0011590700000000 ] - [ 0.0355911100000000, -0.0246024300000000, -0.0274160200000000 ] - [ -0.0023336700000000, -0.0000361000000000, -0.0004590300000000 ] - [ 0.0002108400000000, 0.0001470900000000, -0.0000585400000000 ] - [ -0.0016912800000000, -0.0007513600000000, -0.0010174800000000 ] - [ 0.0036107700000000, -0.0016504900000000, 0.0016722700000000 ] - [ 0.0014683800000000, -0.0002022100000000, -0.0016917300000000 ] - [ 0.0006618700000000, -0.0000364200000000, -0.0001463400000000 ] - [ 0.0014973800000000, 0.0000269400000000, -0.0000710900000000 ] - [ -0.0053268600000000, -0.0022144700000000, 0.0065371500000000 ] - [ 0.0003118900000000, -0.0004106900000000, -0.0000083700000000 ] - [ 0.0014583800000000, 0.0002235500000000, -0.0016995700000000 ] - [ 0.0010327800000000, 0.0005955600000000, 0.0008584100000000 ] - [ 0.0014752100000000, -0.0000535800000000, -0.0000709000000000 ] - [ 0.0026607400000000, 0.0027728700000000, 0.0009754800000000 ] - [ -0.0017418700000000, 0.0003002500000000, 0.0012341200000000 ] - [ -0.0009655400000000, -0.0052972800000000, 0.0015479300000000 ] - [ -0.0009698000000000, 0.0001068000000000, 0.0000968100000000 ] - [ 0.0013953200000000, -0.0003559600000000, -0.0003894700000000 ] - [ -0.0005166300000000, 0.0013173900000000, 0.0007237300000000 ] - [ 0.0035835300000000, 0.0016481700000000, 0.0016912600000000 ] - [ -0.0011154200000000, 0.0000325500000000, -0.0001486000000000 ] - [ -0.0004563400000000, -0.0000351800000000, -0.0000388600000000 ] - [ 0.0004464300000000, 0.0000357400000000, 0.0000450800000000 ] - [ -0.0012781700000000, 0.0001613000000000, -0.0011523300000000 ] - [ 0.0004531800000000, -0.0000295500000000, 0.0000633400000000 ] - [ -0.0001813900000000, 0.0011016200000000, 0.0021368900000000 ] - [ -0.0004725400000000, 0.0005540100000000, 0.0000951600000000 ] - [ -0.0001673100000000, 0.0001515100000000, 0.0002557900000000 ] - [ 0.0006010300000000, 0.0000526300000000, 0.0004358900000000 ] - [ 0.0005215400000000, 0.0001837100000000, 0.0002978000000000 ] - [ 0.0018845100000000, 0.0035675200000000, -0.0050735900000000 ] - [ 0.0014022100000000, 0.0003372700000000, -0.0003969800000000 ] - [ 0.0006858500000000, 0.0005307200000000, 0.0002345400000000 ] - [ -0.0009507800000000, -0.0000956500000000, 0.0000944200000000 ] - [ -0.0005167400000000, -0.0000192900000000, 0.0001300300000000 ] - [ -0.0007825600000000, -0.0006252500000000, 0.0005537500000000 ] - [ -0.0004615900000000, 0.0000155300000000, -0.0000356100000000 ] - [ -0.0016865100000000, 0.0007602800000000, -0.0010482100000000 ] - [ 0.0002973600000000, 0.0004125200000000, -0.0000022800000000 ] - [ 0.0002134500000000, -0.0001407900000000, -0.0000772600000000 ] - [ -0.0006797200000000, -0.0001679800000000, -0.0002967600000000 ] - [ -0.0004344000000000, -0.0003284600000000, -0.0000700900000000 ] - [ 0.0001736500000000, -0.0009111800000000, 0.0012499300000000 ] - [ -0.0004367200000000, 0.0003190900000000, -0.0000515500000000 ] - [ 0.0005125800000000, -0.0001622900000000, 0.0003022400000000 ] - [ 0.0006625800000000, 0.0000164900000000, -0.0001415300000000 ] - [ -0.0018430100000000, -0.0001955800000000, -0.0001744200000000 ] - [ 0.0002964400000000, 0.0001554000000000, -0.0005802600000000 ] - [ -0.0005193400000000, 0.0000384800000000, 0.0001234000000000 ] - [ 0.0007068500000000, -0.0005377900000000, 0.0002375100000000 ] - [ -0.0077640500000000, 0.0017689500000000, -0.0001717000000000 ] - [ 0.0005102800000000, -0.0012893600000000, -0.0005134200000000 ] - [ -0.0007884000000000, -0.0000587100000000, 0.0000202800000000 ] - [ -0.0013528700000000, -0.0003591800000000, -0.0001454300000000 ] - [ -0.0024627400000000, 0.0003564500000000, 0.0000448700000000 ] - [ -0.0008850500000000, 0.0000749400000000, 0.0002993700000000 ] - [ -0.0001913800000000, -0.0001512000000000, 0.0002610500000000 ] - [ -0.0034653800000000, -0.0019925900000000, -0.0024050400000000 ] - [ -0.0013579700000000, 0.0003874100000000, -0.0001470500000000 ] - [ -0.0011168400000000, -0.0000115300000000, -0.0001384000000000 ] - [ -0.0008903400000000, -0.0000965900000000, 0.0003037400000000 ] - [ -0.0018558100000000, 0.0001960900000000, -0.0001767000000000 ] - [ 0.0006023600000000, -0.0000530400000000, 0.0004187000000000 ] - [ -0.0004765500000000, -0.0005568400000000, 0.0000787200000000 ] - [ 0.0051097900000000, -0.0006309300000000, -0.0008033800000000 ] - [ -0.0012207300000000, -0.0002785300000000, 0.0000232500000000 ] - [ 0.0001850600000000, 0.0009041300000000, 0.0012431100000000 ] - [ -0.0008079500000000, 0.0000534800000000, 0.0000208100000000 ] - [ 0.0010291400000000, -0.0005654700000000, 0.0008464400000000 ] - [ 0.0795163000000000, 0.0479526800000000, 0.0267421300000000 ] - [ -0.0006561700000000, -0.0007389500000000, -0.0000059100000000 ] - [ 0.0003095600000000, -0.0001487000000000, -0.0005734200000000 ] - [ -0.0006603300000000, 0.0007493200000000, 0.0000149400000000 ] - [ -0.0007929500000000, 0.0006194800000000, 0.0005347500000000 ] - [ -0.0009921700000000, 0.0053007100000000, 0.0015933100000000 ] - [ -0.0052730500000000, 0.0021861800000000, 0.0064699300000000 ] - [ -0.0017500400000000, -0.0002943300000000, 0.0012452500000000 ] - [ -0.0032471600000000, 0.0008383000000000, -0.0000760300000000 ] - [ -0.0006903900000000, 0.0001699500000000, -0.0003173300000000 ] - [ -0.0012264100000000, 0.0002548300000000, 0.0000188400000000 ] - [ -0.0023540000000000, 0.0000234900000000, -0.0004675200000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0026799000000000, -0.0027249300000000, -0.0137047000000000 ] - [ 0.0137289000000000, -0.0026987900000000, -0.0026631400000000 ] - [ 0.0000000000000000, -0.0027658300000000, 0.0000000000000000 ] - [ 0.0008825000000000, -0.0011019400000000, 0.0009580700000000 ] - [ 0.0000000000000000, 0.0515085800000000, 0.0000000000000000 ] - [ 0.0012925700000000, 0.0041456200000000, -0.0020296400000000 ] - [ 0.0026799000000000, -0.0027249300000000, 0.0137047000000000 ] - [ 0.0000000000000000, -0.0027625900000000, 0.0000000000000000 ] - [ -0.0137289000000000, -0.0026987900000000, 0.0026631400000000 ] - [ 0.0000000000000000, 0.0000842300000000, 0.0000000000000000 ] - [ -0.0008825000000000, -0.0011019400000000, -0.0009580700000000 ] - [ -0.0012925700000000, 0.0041456200000000, 0.0020296400000000 ] - [ -0.0004666400000000, 0.0013209600000000, -0.0004345900000000 ] - [ 0.0004374400000000, 0.0013172500000000, -0.0004741300000000 ] - [ 0.0000000000000000, 0.0023303600000000, 0.0000000000000000 ] - [ 0.0020375300000000, 0.0041300700000000, 0.0012999100000000 ] - [ 0.0000000000000000, 0.0000734700000000, 0.0000000000000000 ] - [ 0.0009595200000000, -0.0011052700000000, -0.0008839400000000 ] - [ 0.0004666400000000, 0.0013209600000000, 0.0004345900000000 ] - [ 0.0000000000000000, 0.0023279300000000, 0.0000000000000000 ] - [ -0.0004374400000000, 0.0013172500000000, 0.0004741300000000 ] - [ 0.0000000000000000, 0.0523173700000000, 0.0000000000000000 ] - [ -0.0020375300000000, 0.0041300700000000, -0.0012999100000000 ] - [ -0.0009595200000000, -0.0011052700000000, 0.0008839400000000 ] - [ 0.0000000000000000, -0.3508567300000000, 0.0000000000000000 ] - [ -0.0002559900000000, 0.0010313800000000, 0.0001074000000000 ] - [ -0.0005241100000000, 0.0010611100000000, -0.0008468500000000 ] - [ -0.0041326200000000, 0.0008603100000000, -0.0158382200000000 ] - [ 0.0003080600000000, -0.0009804800000000, -0.0003162800000000 ] - [ 0.0051441500000000, -0.0038792900000000, 0.0023259700000000 ] - [ -0.0015732600000000, -0.0014485100000000, -0.0013047800000000 ] - [ 0.0023315900000000, -0.0039131200000000, -0.0051462300000000 ] - [ 0.0002559900000000, 0.0010313800000000, -0.0001074000000000 ] - [ 0.0000000000000000, 0.0001691400000000, 0.0000000000000000 ] - [ -0.0000839100000000, 0.0042732900000000, 0.0021944100000000 ] - [ 0.0000000000000000, 0.0064054500000000, 0.0000000000000000 ] - [ -0.0003154900000000, -0.0009830800000000, -0.0003060900000000 ] - [ 0.0021823700000000, 0.0042646000000000, 0.0000889400000000 ] - [ -0.0008459400000000, 0.0010637000000000, 0.0005224800000000 ] - [ 0.0015750600000000, 0.0029319200000000, 0.0012489300000000 ] - [ -0.0013102500000000, -0.0014512200000000, 0.0015786700000000 ] - [ 0.0041326200000000, 0.0008603100000000, 0.0158382200000000 ] - [ 0.0012556500000000, 0.0029317500000000, -0.0015786400000000 ] - [ 0.0000000000000000, 0.0004736600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0009253300000000, 0.0000000000000000 ] - [ -0.0158427700000000, 0.0008499200000000, 0.0041033000000000 ] - [ -0.0051441500000000, -0.0038792900000000, -0.0023259700000000 ] - [ -0.0001053600000000, 0.0010286900000000, -0.0002557700000000 ] - [ 0.0000839100000000, 0.0042732900000000, -0.0021944100000000 ] - [ 0.0005241100000000, 0.0010611100000000, 0.0008468500000000 ] - [ -0.0015750600000000, 0.0029319200000000, -0.0012489300000000 ] - [ 0.0008459400000000, 0.0010637000000000, -0.0005224800000000 ] - [ 0.0158427700000000, 0.0008499200000000, -0.0041033000000000 ] - [ 0.0000000000000000, 0.0001798600000000, 0.0000000000000000 ] - [ -0.0003080600000000, -0.0009804800000000, 0.0003162800000000 ] - [ 0.0000000000000000, -0.0010676800000000, 0.0000000000000000 ] - [ -0.0021823700000000, 0.0042646000000000, -0.0000889400000000 ] - [ 0.0003154900000000, -0.0009830800000000, 0.0003060900000000 ] - [ -0.0023315900000000, -0.0039131200000000, 0.0051462300000000 ] - [ 0.0015732600000000, -0.0014485100000000, 0.0013047800000000 ] - [ -0.0012556500000000, 0.0029317500000000, 0.0015786400000000 ] - [ 0.0001053600000000, 0.0010286900000000, 0.0002557700000000 ] - [ 0.0013102500000000, -0.0014512200000000, -0.0015786700000000 ] - [ 0.0000000000000000, 0.0004660500000000, 0.0000000000000000 ] - [ -0.0013021500000000, -0.0029328300000000, 0.0056474000000000 ] - [ 0.0226145200000000, 0.0635448300000000, -0.0457302700000000 ] - [ -0.0029646900000000, -0.0015808300000000, 0.0043570300000000 ] - [ -0.0483601300000000, 0.0653128200000000, -0.0239232800000000 ] - [ 0.0008724200000000, -0.0014111200000000, 0.0010624600000000 ] - [ 0.0043044600000000, -0.0015674900000000, 0.0029500500000000 ] - [ 0.0018094900000000, 0.0058306200000000, -0.0010175500000000 ] - [ -0.0039513100000000, 0.0049447300000000, -0.0023026400000000 ] - [ -0.0056149500000000, -0.0029281500000000, -0.0013262500000000 ] - [ -0.0010790400000000, -0.0014188100000000, 0.0008604800000000 ] - [ 0.0056149500000000, -0.0029281500000000, 0.0013262500000000 ] - [ -0.0010425200000000, 0.0007540400000000, 0.0003955700000000 ] - [ -0.0017420500000000, 0.0006659100000000, -0.0004396900000000 ] - [ 0.0013981600000000, -0.0044850200000000, 0.0040045700000000 ] - [ 0.0007982800000000, 0.0016854100000000, 0.0010632400000000 ] - [ -0.0226145200000000, 0.0635448300000000, 0.0457302700000000 ] - [ 0.0004202300000000, 0.0013927000000000, 0.0001180400000000 ] - [ 0.0000096700000000, -0.0010507900000000, 0.0001669500000000 ] - [ -0.0008889200000000, 0.0003096200000000, -0.0006156500000000 ] - [ -0.0009932700000000, 0.0058292600000000, -0.0018104200000000 ] - [ 0.0004422800000000, 0.0006909100000000, -0.0017351200000000 ] - [ 0.0002126400000000, -0.0012368800000000, -0.0008925400000000 ] - [ 0.0015626100000000, -0.0051084500000000, -0.0007617700000000 ] - [ -0.0023268000000000, 0.0049646000000000, 0.0039578200000000 ] - [ -0.0006208800000000, -0.0004763700000000, -0.0004587900000000 ] - [ -0.0004422800000000, 0.0006909100000000, 0.0017351200000000 ] - [ -0.0007737900000000, -0.0051002200000000, -0.0015689400000000 ] - [ -0.0015626100000000, -0.0051084500000000, 0.0007617700000000 ] - [ -0.0013981600000000, -0.0044850200000000, -0.0040045700000000 ] - [ 0.0010706800000000, 0.0016820200000000, -0.0008181600000000 ] - [ -0.0040198100000000, -0.0044801700000000, 0.0013732200000000 ] - [ 0.0001922700000000, -0.0002032200000000, -0.0002230700000000 ] - [ -0.0003922700000000, 0.0007284300000000, -0.0010374800000000 ] - [ 0.0010790400000000, -0.0014188100000000, -0.0008604800000000 ] - [ 0.0009932700000000, 0.0058292600000000, 0.0018104200000000 ] - [ 0.0000348700000000, 0.0006625400000000, 0.0001309300000000 ] - [ -0.0001578100000000, -0.0006042800000000, -0.0000226900000000 ] - [ -0.0001239300000000, 0.0014011700000000, 0.0004012500000000 ] - [ -0.0007982800000000, 0.0016854100000000, -0.0010632400000000 ] - [ 0.0001239300000000, 0.0014011700000000, -0.0004012500000000 ] - [ 0.0029646900000000, -0.0015808300000000, -0.0043570300000000 ] - [ 0.0004949200000000, -0.0001180200000000, -0.0003747100000000 ] - [ 0.0003664400000000, -0.0010714800000000, -0.0005391800000000 ] - [ -0.0004464400000000, -0.0024267800000000, 0.0005721000000000 ] - [ -0.0000315600000000, -0.0009336100000000, -0.0005594700000000 ] - [ 0.0039513100000000, 0.0049447300000000, 0.0023026400000000 ] - [ 0.0003922700000000, 0.0007284300000000, 0.0010374800000000 ] - [ -0.0001617100000000, -0.0024912100000000, -0.0001539500000000 ] - [ -0.0001922700000000, -0.0002032200000000, 0.0002230700000000 ] - [ -0.0000161000000000, -0.0005803700000000, 0.0001683500000000 ] - [ -0.0004573000000000, -0.0004693700000000, 0.0006441000000000 ] - [ 0.0001578100000000, -0.0006042800000000, 0.0000226900000000 ] - [ 0.0008889200000000, 0.0003096200000000, 0.0006156500000000 ] - [ 0.0006208800000000, -0.0004763700000000, 0.0004587900000000 ] - [ -0.0000096700000000, -0.0010507900000000, -0.0001669500000000 ] - [ -0.0005384100000000, -0.0010729400000000, -0.0003477500000000 ] - [ -0.0002273400000000, -0.0002053700000000, -0.0002121500000000 ] - [ -0.0006378900000000, 0.0003121100000000, 0.0008851600000000 ] - [ 0.0002273400000000, -0.0002053700000000, 0.0002121500000000 ] - [ 0.0000315600000000, -0.0009336100000000, 0.0005594700000000 ] - [ -0.0002126400000000, -0.0012368800000000, 0.0008925400000000 ] - [ 0.0003930800000000, -0.0001097100000000, 0.0004967000000000 ] - [ 0.0005451600000000, -0.0024188300000000, 0.0004334100000000 ] - [ 0.0000161000000000, -0.0005803700000000, -0.0001683500000000 ] - [ 0.0001617100000000, -0.0024912100000000, 0.0001539500000000 ] - [ -0.0018094900000000, 0.0058306200000000, 0.0010175500000000 ] - [ -0.0008724200000000, -0.0014111200000000, -0.0010624600000000 ] - [ -0.0001471400000000, -0.0010527500000000, 0.0000105700000000 ] - [ -0.0008799600000000, -0.0012142200000000, -0.0002061000000000 ] - [ 0.0017420500000000, 0.0006659100000000, 0.0004396900000000 ] - [ 0.0001357700000000, 0.0006436900000000, -0.0000320100000000 ] - [ -0.0003664400000000, -0.0010714800000000, 0.0005391800000000 ] - [ -0.0043044600000000, -0.0015674900000000, -0.0029500500000000 ] - [ 0.0008799600000000, -0.0012142200000000, 0.0002061000000000 ] - [ -0.0000348700000000, 0.0006625400000000, -0.0001309300000000 ] - [ -0.0001357700000000, 0.0006436900000000, 0.0000320100000000 ] - [ -0.0003930800000000, -0.0001097100000000, -0.0004967000000000 ] - [ 0.0004464400000000, -0.0024267800000000, -0.0005721000000000 ] - [ -0.0004949200000000, -0.0001180200000000, 0.0003747100000000 ] - [ 0.0013021500000000, -0.0029328300000000, -0.0056474000000000 ] - [ -0.0005546100000000, -0.0009504900000000, 0.0000382400000000 ] - [ 0.0006378900000000, 0.0003121100000000, -0.0008851600000000 ] - [ 0.0001471400000000, -0.0010527500000000, -0.0000105700000000 ] - [ 0.0007737900000000, -0.0051002200000000, 0.0015689400000000 ] - [ 0.0483601300000000, 0.0653128200000000, 0.0239232800000000 ] - [ -0.0001633900000000, -0.0024838700000000, 0.0001388300000000 ] - [ -0.0005451600000000, -0.0024188300000000, -0.0004334100000000 ] - [ 0.0001633900000000, -0.0024838700000000, -0.0001388300000000 ] - [ 0.0004573000000000, -0.0004693700000000, -0.0006441000000000 ] - [ 0.0040198100000000, -0.0044801700000000, -0.0013732200000000 ] - [ 0.0023268000000000, 0.0049646000000000, -0.0039578200000000 ] - [ -0.0010706800000000, 0.0016820200000000, 0.0008181600000000 ] - [ 0.0010425200000000, 0.0007540400000000, -0.0003955700000000 ] - [ 0.0005384100000000, -0.0010729400000000, 0.0003477500000000 ] - [ 0.0005546100000000, -0.0009504900000000, -0.0000382400000000 ] - [ -0.0004202300000000, 0.0013927000000000, -0.0001180400000000 ]- atom: 26 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0011157900000000, 0.0000654000000000, -0.0004261000000000 ] - [ 0.0016256500000000, -0.0000835400000000, -0.0000641100000000 ] - [ 0.0000054000000000, 0.0005038100000000, 0.0000626300000000 ] - [ 0.0046482800000000, 0.0000311400000000, 0.0002285700000000 ] - [ 0.0001317900000000, -0.0006541900000000, -0.0003410400000000 ] - [ 0.0040376600000000, -0.0003315400000000, 0.0030087300000000 ] - [ -0.0011347600000000, 0.0005540700000000, 0.0004398200000000 ] - [ -0.0004941000000000, -0.0032155600000000, -0.0001296200000000 ] - [ -0.0022589900000000, -0.0002650400000000, -0.0001084300000000 ] - [ 0.0208994100000000, 0.0210893300000000, 0.0035510700000000 ] - [ -0.0094100100000000, -0.0011500800000000, -0.0047781600000000 ] - [ -0.0080851300000000, 0.0029533900000000, -0.0191424100000000 ] - [ -0.0081526700000000, 0.0029635300000000, -0.0191961200000000 ] - [ -0.0094246000000000, -0.0010765100000000, -0.0048139200000000 ] - [ 0.0207013800000000, 0.0209031900000000, 0.0035582700000000 ] - [ -0.0022633300000000, -0.0002619000000000, -0.0001071300000000 ] - [ -0.0005012100000000, -0.0032312600000000, -0.0001324500000000 ] - [ -0.0011417400000000, 0.0005518600000000, 0.0004392500000000 ] - [ 0.0040405700000000, -0.0003353700000000, 0.0030236700000000 ] - [ 0.0001263700000000, -0.0006542400000000, -0.0003424000000000 ] - [ 0.0046483800000000, 0.0000253100000000, 0.0002252100000000 ] - [ 0.0000114200000000, 0.0005030500000000, 0.0000624400000000 ] - [ 0.0016257000000000, -0.0000851900000000, -0.0000638900000000 ] - [ 0.0011127500000000, 0.0000638000000000, -0.0004280100000000 ] - [ 0.0000151600000000, -0.0002553200000000, -0.0000794700000000 ] - [ -0.1760055400000000, -0.0092919500000000, 0.0093367200000000 ] - [ 0.0025420900000000, 0.0003342200000000, -0.0003036900000000 ] - [ 0.0006381700000000, -0.0011875400000000, 0.0025708100000000 ] - [ -0.0001404800000000, 0.0023616700000000, -0.0022266700000000 ] - [ 0.0012850000000000, 0.0001310200000000, 0.0001073900000000 ] - [ 0.0010289700000000, 0.0000783900000000, 0.0002754300000000 ] - [ -0.0009789300000000, 0.0001041500000000, -0.0002681300000000 ] - [ 0.0086175200000000, 0.0002792200000000, -0.0013975700000000 ] - [ 0.0004225800000000, 0.0021879400000000, 0.0000871700000000 ] - [ 0.0006402000000000, 0.0021042000000000, 0.0020217500000000 ] - [ 0.0002820200000000, 0.0003157900000000, -0.0000725800000000 ] - [ 0.0016572200000000, -0.0001276200000000, 0.0000572500000000 ] - [ 0.0014616300000000, -0.0000883300000000, -0.0001278200000000 ] - [ 0.0008274200000000, -0.0005141400000000, 0.0094787600000000 ] - [ 0.0042708700000000, -0.0008298900000000, -0.0022732100000000 ] - [ -0.0073153800000000, 0.0010294100000000, 0.0041041800000000 ] - [ 0.0002149800000000, -0.0021101500000000, -0.0025748900000000 ] - [ -0.0012769700000000, -0.0001052400000000, -0.0000900600000000 ] - [ 0.0176453600000000, -0.0157987300000000, 0.0059987200000000 ] - [ 0.0178207100000000, -0.0158833500000000, 0.0059648400000000 ] - [ 0.0006968000000000, 0.0000595200000000, -0.0000587400000000 ] - [ -0.0012787100000000, -0.0001122800000000, -0.0000828900000000 ] - [ 0.0006325100000000, -0.0011878000000000, 0.0025878200000000 ] - [ -0.0001313700000000, 0.0023564800000000, -0.0022231300000000 ] - [ -0.0073473300000000, 0.0010604600000000, 0.0041325700000000 ] - [ 0.0008841300000000, -0.0004966600000000, 0.0094512000000000 ] - [ 0.0042667400000000, -0.0008357100000000, -0.0022736900000000 ] - [ -0.0006772200000000, 0.0000582600000000, 0.0000893100000000 ] - [ 0.0002785800000000, 0.0003158100000000, -0.0000710900000000 ] - [ 0.0006307500000000, 0.0021157800000000, 0.0020262300000000 ] - [ 0.0004115700000000, 0.0021877800000000, 0.0000858900000000 ] - [ -0.0020895100000000, -0.0003589500000000, 0.0002788100000000 ] - [ -0.0011102900000000, 0.0013971900000000, -0.0003592900000000 ] - [ 0.0010305500000000, 0.0000780800000000, 0.0002736000000000 ] - [ -0.0009837300000000, 0.0001029600000000, -0.0002663700000000 ] - [ 0.0012841800000000, 0.0001304700000000, 0.0001049000000000 ] - [ 0.0002114800000000, -0.0021113300000000, -0.0025818500000000 ] - [ 0.0025412700000000, 0.0003407700000000, -0.0003088600000000 ] - [ 0.0000123500000000, -0.0002555600000000, -0.0000797500000000 ] - [ 0.0000907400000000, -0.0003209700000000, 0.0004817600000000 ] - [ -0.0003274100000000, 0.0003469000000000, -0.0001524800000000 ] - [ -0.0016630300000000, 0.0005991700000000, -0.0005730600000000 ] - [ -0.0003676200000000, 0.0000029800000000, 0.0001039400000000 ] - [ -0.0014052600000000, -0.0006498100000000, 0.0003567300000000 ] - [ -0.0007049100000000, -0.0000397100000000, 0.0000044000000000 ] - [ -0.0005607600000000, -0.0000086500000000, -0.0000379200000000 ] - [ -0.0012662800000000, 0.0002647100000000, 0.0005337800000000 ] - [ -0.0008507700000000, 0.0001255400000000, 0.0001457100000000 ] - [ -0.0019076700000000, 0.0001202700000000, 0.0002281000000000 ] - [ 0.0009091700000000, 0.0001512300000000, -0.0001784600000000 ] - [ 0.0003600800000000, -0.0000105700000000, -0.0000947100000000 ] - [ -0.0004014400000000, -0.0005729700000000, 0.0006659200000000 ] - [ -0.0002183700000000, 0.0005988500000000, -0.0011669500000000 ] - [ -0.0010717800000000, -0.0001052100000000, -0.0000533200000000 ] - [ 0.0002776400000000, 0.0004345500000000, 0.0004396000000000 ] - [ -0.0001769500000000, -0.0003902500000000, -0.0004904800000000 ] - [ -0.0043591500000000, -0.0005784500000000, 0.0003153100000000 ] - [ -0.0016960400000000, -0.0004850100000000, -0.0004410500000000 ] - [ 0.0003854500000000, 0.0007862700000000, 0.0004644900000000 ] - [ 0.0010094500000000, -0.0006876000000000, -0.0000513300000000 ] - [ -0.0017806700000000, -0.0031173600000000, -0.0019520400000000 ] - [ 0.0002999700000000, -0.0001286900000000, 0.0017158100000000 ] - [ 0.0007621100000000, -0.0000466900000000, -0.0000116300000000 ] - [ -0.0036055600000000, -0.0000909700000000, -0.0000030900000000 ] - [ -0.0010417200000000, -0.0002327800000000, 0.0001537800000000 ] - [ 0.0003646100000000, -0.0004780200000000, -0.0006853800000000 ] - [ -0.0007535800000000, 0.0000165100000000, -0.0004410400000000 ] - [ -0.0004315800000000, 0.0005195800000000, 0.0019730900000000 ] - [ 0.0011501500000000, -0.0013608400000000, -0.0018046700000000 ] - [ 0.0005549300000000, 0.0000379300000000, 0.0001105100000000 ] - [ -0.0018667300000000, -0.0012957700000000, -0.0041289700000000 ] - [ -0.0041702300000000, 0.0056055900000000, 0.0016421700000000 ] - [ 0.0028080500000000, -0.0004655400000000, -0.0012900800000000 ] - [ -0.0004736600000000, 0.0008730700000000, -0.0006879100000000 ] - [ 0.0005043700000000, -0.0028351500000000, 0.0015670300000000 ] - [ -0.0092203000000000, -0.0000539900000000, -0.0037258900000000 ] - [ -0.0014237700000000, -0.0000276300000000, -0.0002916500000000 ] - [ 0.0009749400000000, -0.0004637400000000, 0.0000573500000000 ] - [ 0.0033054000000000, -0.0029341100000000, 0.0004060400000000 ] - [ 0.0037162200000000, 0.0029559200000000, 0.0017834200000000 ] - [ 0.0231926100000000, 0.0038803000000000, 0.0015819400000000 ] - [ 0.0228872700000000, 0.0000504400000000, 0.0021425600000000 ] - [ 0.0025007400000000, -0.0000722600000000, 0.0003976500000000 ] - [ 0.0280430300000000, -0.0058407400000000, -0.0021671200000000 ] - [ 0.0017596800000000, 0.0002366300000000, 0.0000330000000000 ] - [ -0.0003146200000000, 0.0057370200000000, -0.0038771800000000 ] - [ -0.0029211100000000, -0.0028310800000000, 0.0046180200000000 ] - [ -0.0029075000000000, -0.0028199500000000, 0.0046308600000000 ] - [ -0.0003113600000000, 0.0057892700000000, -0.0038982700000000 ] - [ 0.0017759200000000, 0.0002324200000000, 0.0000576800000000 ] - [ 0.0314247500000000, -0.0065884700000000, -0.0033098800000000 ] - [ 0.0025232300000000, -0.0000679700000000, 0.0003707700000000 ] - [ 0.0229027000000000, 0.0000230700000000, 0.0022565000000000 ] - [ 0.0231353800000000, 0.0037372400000000, 0.0015474400000000 ] - [ 0.0037416500000000, 0.0029657500000000, 0.0018135700000000 ] - [ 0.0033223200000000, -0.0029507900000000, 0.0003829600000000 ] - [ 0.0009519700000000, -0.0004721700000000, 0.0000539100000000 ] - [ -0.0014222900000000, -0.0000306000000000, -0.0002704900000000 ] - [ -0.0092053300000000, -0.0000313900000000, -0.0037368700000000 ] - [ 0.0004843300000000, -0.0028502900000000, 0.0015776100000000 ] - [ -0.0004505600000000, 0.0008849600000000, -0.0006890700000000 ] - [ 0.0027902000000000, -0.0004793100000000, -0.0013179700000000 ] - [ -0.0041779800000000, 0.0056269900000000, 0.0016437300000000 ] - [ -0.0018534100000000, -0.0012933200000000, -0.0041096600000000 ] - [ 0.0005555500000000, 0.0000446600000000, 0.0001303900000000 ] - [ 0.0011384900000000, -0.0013668200000000, -0.0017991600000000 ] - [ -0.0004062700000000, 0.0005127800000000, 0.0019722000000000 ] - [ -0.0007463100000000, 0.0000386200000000, -0.0004419800000000 ] - [ 0.0003671500000000, -0.0005000700000000, -0.0006929400000000 ] - [ -0.0010336200000000, -0.0002533400000000, 0.0001552800000000 ] - [ -0.0036242200000000, -0.0000895900000000, 0.0000078800000000 ] - [ 0.0007841500000000, -0.0000485500000000, -0.0000190400000000 ] - [ 0.0002972700000000, -0.0001083900000000, 0.0017205300000000 ] - [ -0.0017765200000000, -0.0031112000000000, -0.0019520300000000 ] - [ 0.0010104100000000, -0.0007074900000000, -0.0000502300000000 ] - [ 0.0003673000000000, 0.0007944100000000, 0.0004624500000000 ] - [ -0.0016877400000000, -0.0004845900000000, -0.0004594500000000 ] - [ -0.0043632700000000, -0.0005901400000000, 0.0002960200000000 ] - [ -0.0002016500000000, -0.0003835700000000, -0.0004882700000000 ] - [ 0.0002817600000000, 0.0004133700000000, 0.0004467500000000 ] - [ -0.0010506600000000, -0.0001040600000000, -0.0000461900000000 ] - [ -0.0002210400000000, 0.0005922200000000, -0.0011676000000000 ] - [ -0.0004029900000000, -0.0005506300000000, 0.0006590700000000 ] - [ 0.0003639900000000, -0.0000314200000000, -0.0000953900000000 ] - [ 0.0009101100000000, 0.0001545800000000, -0.0001984900000000 ] - [ -0.0018867000000000, 0.0001217500000000, 0.0002304100000000 ] - [ -0.0008464800000000, 0.0001323400000000, 0.0001680400000000 ] - [ -0.0012703500000000, 0.0002675800000000, 0.0005148000000000 ] - [ -0.0005630700000000, -0.0000137500000000, -0.0000164300000000 ] - [ -0.0006834300000000, -0.0000384700000000, -0.0000016300000000 ] - [ -0.0014091600000000, -0.0006523400000000, 0.0003798500000000 ] - [ -0.0003604900000000, 0.0000240800000000, 0.0001036200000000 ] - [ -0.0016695400000000, 0.0006002600000000, -0.0005993100000000 ] - [ -0.0003249800000000, 0.0003256900000000, -0.0001587100000000 ] - [ 0.0000732700000000, -0.0003246900000000, 0.0004816000000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0231926000000000, 0.0079030400000000, -0.0000552500000000 ] - [ -0.0003837500000000, -0.0005730900000000, 0.0006705500000000 ] - [ -0.0024774400000000, 0.0004000500000000, -0.0003769800000000 ] - [ -0.0004738900000000, -0.0024212500000000, -0.0012778300000000 ] - [ 0.0013742800000000, 0.0001145200000000, -0.0001918800000000 ] - [ 0.0004564600000000, 0.0001216000000000, 0.0003077700000000 ] - [ 0.0014748300000000, 0.0001318400000000, -0.0002533300000000 ] - [ 0.0025913600000000, -0.0005401200000000, -0.0000815400000000 ] - [ 0.0001456000000000, 0.0041735400000000, -0.0007478100000000 ] - [ -0.0010106900000000, -0.0000337800000000, -0.0000626300000000 ] - [ 0.0000132200000000, 0.0003993800000000, 0.0004720300000000 ] - [ 0.0022694100000000, -0.0022652100000000, 0.0002001200000000 ] - [ -0.0005329000000000, -0.0002117600000000, -0.0000816400000000 ] - [ -0.0023788700000000, -0.0042955500000000, 0.0044647600000000 ] - [ 0.0019667500000000, -0.0002569300000000, -0.0000806100000000 ] - [ -0.0002497600000000, -0.0016416800000000, -0.0028786800000000 ] - [ -0.0028170300000000, -0.0002080400000000, 0.0002570800000000 ] - [ -0.0087567500000000, 0.0007613300000000, 0.0002938500000000 ] - [ -0.0014792400000000, 0.0007197000000000, -0.0000160000000000 ] - [ -0.0019027300000000, -0.0000860400000000, 0.0000817900000000 ] - [ -0.0001478600000000, 0.0003367800000000, -0.0009548200000000 ] - [ 0.0132925900000000, -0.0000838800000000, 0.0008974000000000 ] - [ -0.0048541700000000, 0.0036226600000000, 0.0042897400000000 ] - [ -0.0012684000000000, -0.0000253500000000, 0.0000156400000000 ] - [ 0.0051225600000000, -0.0013151200000000, 0.0004229700000000 ] - [ 0.0000843800000000, -0.0003648600000000, 0.0005611800000000 ] - [ -0.0034994200000000, 0.0021550200000000, -0.0043283500000000 ] - [ 0.0007727400000000, 0.0000273600000000, 0.0002809500000000 ] - [ -0.0006944300000000, 0.0000143200000000, -0.0000265600000000 ] - [ -0.0012873700000000, -0.0012353000000000, 0.0008023600000000 ] - [ -0.0050930100000000, -0.0000418400000000, 0.0005776100000000 ] - [ 0.0653024700000000, -0.0478236300000000, -0.0250968200000000 ] - [ -0.0001925500000000, 0.0005241600000000, -0.0003357400000000 ] - [ 0.0035862500000000, 0.0009874300000000, -0.0001925900000000 ] - [ 0.0009639200000000, 0.0001208700000000, 0.0003082500000000 ] - [ 0.0026870100000000, 0.0014004200000000, 0.0015817000000000 ] - [ -0.0004230600000000, 0.0000426400000000, -0.0031036300000000 ] - [ -0.0004656200000000, 0.0004536300000000, 0.0004243800000000 ] - [ -0.0012221000000000, -0.0003716500000000, -0.0000267100000000 ] - [ 0.0007369100000000, 0.0008429500000000, -0.0003469100000000 ] - [ 0.0001826800000000, 0.0010354100000000, 0.0006285500000000 ] - [ 0.0027890900000000, 0.0000348500000000, -0.0003853100000000 ] - [ -0.0052947900000000, -0.0050655100000000, -0.0023193500000000 ] - [ 0.0006968400000000, -0.0001472100000000, -0.0000047600000000 ] - [ -0.0009607200000000, -0.0002035200000000, 0.0000609200000000 ] - [ -0.0029174200000000, -0.0003835800000000, 0.0028323100000000 ] - [ 0.0003069100000000, 0.0005448800000000, -0.0006343500000000 ] - [ -0.0036145900000000, -0.0007007100000000, 0.0001888800000000 ] - [ 0.0229052000000000, -0.0061167300000000, 0.0015380300000000 ] - [ 0.0003066200000000, -0.0004282400000000, 0.0005563700000000 ] - [ 0.0006539200000000, -0.0000841800000000, -0.0000224500000000 ] - [ -0.0005924600000000, 0.0000254600000000, 0.0000288800000000 ] - [ -0.0018571600000000, 0.0017949300000000, -0.0057735300000000 ] - [ -0.0007980600000000, 0.0001588100000000, -0.0000700600000000 ] - [ -0.0018968800000000, 0.0002456500000000, 0.0001207800000000 ] - [ -0.0018483100000000, 0.0003855500000000, 0.0000892900000000 ] - [ 0.0003783700000000, -0.0005837400000000, -0.0004881300000000 ] - [ -0.0002172400000000, 0.0018014800000000, 0.0056241700000000 ] - [ 0.0006721800000000, -0.0002172000000000, 0.0003636800000000 ] - [ -0.0009412200000000, 0.0001733400000000, -0.0002666900000000 ] - [ -0.0005335800000000, 0.0005250800000000, 0.0010718000000000 ] - [ -0.0010614000000000, 0.0000212100000000, -0.0001561800000000 ] - [ -0.0001811500000000, -0.0003057300000000, -0.0003553200000000 ] - [ -0.0023425800000000, -0.0004132800000000, -0.0000576200000000 ] - [ -0.1527798900000000, 0.0620978500000000, 0.0240805300000000 ] - [ -0.0008304100000000, 0.0006717200000000, -0.0005433900000000 ] - [ -0.0002176700000000, 0.0000980800000000, -0.0000287300000000 ] - [ 0.0009083700000000, 0.0068524800000000, -0.0084591300000000 ] - [ 0.0183784800000000, -0.0134967500000000, 0.0105714000000000 ] - [ 0.0040168300000000, -0.0004527900000000, -0.0019788800000000 ] - [ 0.0014234100000000, 0.0008287100000000, -0.0006212900000000 ] - [ -0.0006934400000000, 0.0040872900000000, -0.0002026100000000 ] - [ -0.0000846500000000, 0.0002840000000000, -0.0004031100000000 ] - [ 0.0002270100000000, -0.0000407100000000, -0.0002208200000000 ] - [ -0.0005282200000000, -0.0003817300000000, 0.0004062800000000 ] - [ 0.0025927900000000, 0.0000878500000000, 0.0010870800000000 ] - [ 0.0006116500000000, -0.0000463700000000, 0.0001006200000000 ] - [ -0.0005284700000000, 0.0000669600000000, -0.0000781500000000 ] - [ 0.0075552200000000, 0.0014704600000000, 0.0052551300000000 ] - [ -0.0020441900000000, -0.0002633600000000, 0.0003377200000000 ] - [ 0.0026594500000000, -0.0000889000000000, -0.0001061600000000 ] - [ -0.0001274200000000, -0.0012914800000000, 0.0015822000000000 ] - [ 0.0010153300000000, 0.0002220700000000, -0.0000223000000000 ] - [ -0.0080446200000000, -0.0013805900000000, -0.0004224000000000 ] - [ -0.0018676100000000, -0.0002158800000000, -0.0009375700000000 ] - [ -0.0008974300000000, -0.0002382500000000, -0.0002038700000000 ] - [ -0.0014883100000000, -0.0000906600000000, 0.0004522900000000 ] - [ 0.0096464200000000, -0.0101852000000000, 0.0029803900000000 ] - [ 0.0000038300000000, 0.0001069300000000, 0.0001172900000000 ] - [ -0.0019765200000000, 0.0003437500000000, 0.0036743500000000 ] - [ -0.0017027000000000, -0.0002150700000000, -0.0006699800000000 ] - [ -0.0003568900000000, -0.0008669800000000, -0.0006867900000000 ] - [ -0.0012343700000000, 0.0002085600000000, 0.0000665300000000 ] - [ 0.0012028700000000, -0.0013945000000000, -0.0006748700000000 ] - [ 0.0051353900000000, 0.0032354700000000, 0.0100427100000000 ] - [ 0.0008985900000000, -0.0000846900000000, -0.0000466700000000 ] - [ -0.0008991600000000, -0.0000318800000000, 0.0002187900000000 ] - [ 0.0001678400000000, -0.0002183900000000, 0.0000204500000000 ] - [ -0.0007783400000000, 0.0000319900000000, -0.0000585700000000 ] - [ 0.0005067000000000, -0.0001436300000000, -0.0000441800000000 ] - [ 0.0006730900000000, -0.0001350700000000, 0.0001823700000000 ] - [ -0.0003473800000000, 0.0007101000000000, 0.0008097300000000 ] - [ -0.0000010500000000, -0.0002624800000000, -0.0002693200000000 ] - [ -0.0007176000000000, -0.0012906600000000, -0.0009148700000000 ] - [ -0.0007236200000000, -0.0000331100000000, -0.0002401500000000 ] - [ 0.0002556700000000, -0.0002062900000000, -0.0003264700000000 ] - [ 0.0005496800000000, 0.0011443300000000, -0.0005358200000000 ] - [ 0.0022441800000000, 0.0122754900000000, -0.0014380500000000 ] - [ -0.0006727900000000, 0.0000908500000000, -0.0001985100000000 ] - [ -0.0005295400000000, -0.0002109300000000, 0.0001608900000000 ] - [ -0.0005438200000000, 0.0000219600000000, 0.0000546400000000 ] - [ -0.0023377500000000, -0.0009965600000000, 0.0004730900000000 ] - [ 0.0004479700000000, 0.0000044400000000, 0.0000258100000000 ] - [ 0.0014408100000000, 0.0002835000000000, -0.0002998800000000 ] - [ 0.0029177100000000, 0.0010555300000000, -0.0002621100000000 ] - [ 0.0004971700000000, 0.0001226600000000, -0.0001084200000000 ] - [ 0.0002904700000000, -0.0001347900000000, 0.0001432400000000 ] - [ -0.0001451800000000, 0.0000335600000000, -0.0000986300000000 ] - [ -0.0005327000000000, 0.0005526700000000, -0.0006213200000000 ] - [ 0.0006808900000000, 0.0002702100000000, 0.0003030000000000 ] - [ 0.0008545400000000, 0.0007351400000000, -0.0017648800000000 ] - [ 0.0096383800000000, -0.0039893400000000, -0.0113510100000000 ] - [ 0.0015602900000000, -0.0001651100000000, 0.0017580200000000 ] - [ -0.0005950300000000, -0.0000155200000000, 0.0000266800000000 ] - [ -0.0048065400000000, 0.0014099600000000, -0.0022673600000000 ] - [ 0.0030173200000000, 0.0000227400000000, -0.0001226800000000 ] - [ -0.0003226800000000, 0.0003978700000000, 0.0002402300000000 ] - [ 0.0007558600000000, -0.0000281000000000, -0.0000522700000000 ] - [ -0.0005049800000000, -0.0000146100000000, -0.0001323700000000 ] - [ 0.0006684800000000, -0.0010796200000000, 0.0015908000000000 ] - [ -0.0008637200000000, 0.0000437500000000, 0.0000049000000000 ] - [ 0.0005758900000000, 0.0000675700000000, -0.0000183100000000 ] - [ 0.0007522900000000, -0.0000796000000000, -0.0001336100000000 ] - [ 0.0008969000000000, -0.0001900700000000, 0.0001519400000000 ] - [ 0.0015291900000000, 0.0000144200000000, 0.0006980000000000 ] - [ 0.0002265800000000, -0.0001905000000000, 0.0002403800000000 ] - [ 0.0003380800000000, -0.0005815900000000, 0.0013509900000000 ] - [ 0.0005536200000000, 0.0001337200000000, 0.0001368800000000 ] - [ 0.0012973400000000, 0.0002996900000000, 0.0000963600000000 ] - [ 0.0027414600000000, -0.0008620200000000, -0.0014695500000000 ] - [ 0.0008216100000000, -0.0000940400000000, -0.0000099300000000 ] - [ -0.0003395800000000, -0.0001917500000000, -0.0002832100000000 ] - [ 0.0003431400000000, 0.0002858500000000, 0.0003160500000000 ] - [ -0.0005267100000000, 0.0002869500000000, -0.0010765700000000 ] - [ 0.0009931100000000, 0.0001622300000000, 0.0001494600000000 ] - [ 0.0001713100000000, 0.0000066000000000, 0.0004412500000000 ] - [ 0.0013406700000000, 0.0001354200000000, -0.0000947400000000 ] - [ -0.0016932600000000, -0.0106589700000000, -0.0069764500000000 ] - [ -0.0030382800000000, -0.0003290900000000, 0.0014487000000000 ] - [ 0.0010226600000000, 0.0014875400000000, 0.0009111600000000 ] - [ 0.0003448000000000, -0.0010964300000000, 0.0000173100000000 ] - [ 0.0008660300000000, -0.0008049300000000, -0.0008120100000000 ] - [ 0.0007046700000000, -0.0000760500000000, -0.0001895000000000 ] - [ 0.0002303700000000, -0.0005450100000000, -0.0016779500000000 ] - [ 0.0005551000000000, 0.0002420600000000, -0.0010507900000000 ] - [ 0.0004721300000000, 0.0001248500000000, 0.0000448100000000 ] - [ 0.0015791900000000, 0.0000946400000000, -0.0003753900000000 ] - [ 0.0034706500000000, -0.0013468700000000, -0.0000321000000000 ] - [ 0.0020602100000000, -0.0000030300000000, -0.0002696600000000 ] - [ 0.0007363500000000, -0.0000257200000000, 0.0001491700000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0244512100000000, -0.0088934700000000, -0.0004048300000000 ] - [ 0.0003815400000000, 0.0005742600000000, -0.0006727300000000 ] - [ 0.0024754200000000, -0.0003973000000000, 0.0003699800000000 ] - [ 0.0004721900000000, 0.0024445000000000, 0.0012915700000000 ] - [ -0.0013756100000000, -0.0001038900000000, 0.0001876600000000 ] - [ -0.0004645800000000, -0.0001170000000000, -0.0003072200000000 ] - [ -0.0014637600000000, -0.0001360600000000, 0.0002544900000000 ] - [ -0.0025993100000000, 0.0005446500000000, 0.0000720500000000 ] - [ -0.0001409900000000, -0.0041552000000000, 0.0007465000000000 ] - [ 0.0010136500000000, 0.0000435800000000, 0.0000640300000000 ] - [ -0.0000088900000000, -0.0003981900000000, -0.0004715000000000 ] - [ -0.0022713400000000, 0.0022889600000000, -0.0001993500000000 ] - [ 0.0005386900000000, 0.0002143000000000, 0.0000806000000000 ] - [ 0.0024128300000000, 0.0042639300000000, -0.0044593300000000 ] - [ -0.0019835500000000, 0.0002830400000000, 0.0000681500000000 ] - [ 0.0002560100000000, 0.0016372600000000, 0.0028808500000000 ] - [ 0.0028228700000000, 0.0001988100000000, -0.0002498100000000 ] - [ 0.0087367100000000, -0.0007592900000000, -0.0002915400000000 ] - [ 0.0014765700000000, -0.0007186900000000, 0.0000169200000000 ] - [ 0.0019070900000000, 0.0000856600000000, -0.0000865200000000 ] - [ 0.0001393600000000, -0.0003400200000000, 0.0009639600000000 ] - [ -0.0132847500000000, 0.0000417900000000, -0.0008321600000000 ] - [ 0.0048429500000000, -0.0036610600000000, -0.0043202500000000 ] - [ 0.0012670200000000, 0.0000240700000000, -0.0000129500000000 ] - [ -0.0051314800000000, 0.0013108100000000, -0.0004294400000000 ] - [ -0.0000802900000000, 0.0003703600000000, -0.0005628100000000 ] - [ 0.0034957800000000, -0.0021575600000000, 0.0043315600000000 ] - [ -0.0007746500000000, -0.0000274100000000, -0.0002820800000000 ] - [ 0.0006943000000000, -0.0000131000000000, 0.0000270000000000 ] - [ 0.0012965600000000, 0.0012452400000000, -0.0008157300000000 ] - [ 0.0051194300000000, 0.0000388200000000, -0.0005838400000000 ] - [ -0.0635529300000000, 0.0449667800000000, 0.0237068500000000 ] - [ 0.0001879800000000, -0.0005234000000000, 0.0003366700000000 ] - [ -0.0036086300000000, -0.0010241300000000, 0.0001644300000000 ] - [ -0.0009631000000000, -0.0001159000000000, -0.0003025900000000 ] - [ -0.0026744500000000, -0.0013704900000000, -0.0015605800000000 ] - [ 0.0004153900000000, -0.0000475600000000, 0.0031269200000000 ] - [ 0.0004591200000000, -0.0004468700000000, -0.0004250900000000 ] - [ 0.0012296100000000, 0.0003750200000000, 0.0000282400000000 ] - [ -0.0007461300000000, -0.0008333000000000, 0.0003463000000000 ] - [ -0.0001759300000000, -0.0010303100000000, -0.0006258900000000 ] - [ -0.0028109900000000, -0.0000490700000000, 0.0004042900000000 ] - [ 0.0053037200000000, 0.0050123700000000, 0.0023102400000000 ] - [ -0.0006964700000000, 0.0001536600000000, 0.0000043700000000 ] - [ 0.0009621900000000, 0.0002009300000000, -0.0000597800000000 ] - [ 0.0029115500000000, 0.0003845500000000, -0.0028541800000000 ] - [ -0.0003028600000000, -0.0005430100000000, 0.0006314000000000 ] - [ 0.0036170700000000, 0.0006945900000000, -0.0001877300000000 ] - [ -0.0228850100000000, 0.0062997500000000, -0.0015941600000000 ] - [ -0.0002993400000000, 0.0004259300000000, -0.0005601800000000 ] - [ -0.0006513100000000, 0.0000880200000000, 0.0000222100000000 ] - [ 0.0005918500000000, -0.0000243300000000, -0.0000284900000000 ] - [ 0.0018612900000000, -0.0018010000000000, 0.0057519400000000 ] - [ 0.0007986400000000, -0.0001554200000000, 0.0000673700000000 ] - [ 0.0018983900000000, -0.0002399000000000, -0.0001206900000000 ] - [ 0.0018527200000000, -0.0003822200000000, -0.0000837100000000 ] - [ -0.0003734000000000, 0.0005892200000000, 0.0004895500000000 ] - [ 0.0002215500000000, -0.0018024500000000, -0.0056091300000000 ] - [ -0.0006846500000000, 0.0002074600000000, -0.0003602500000000 ] - [ 0.0009439400000000, -0.0001746300000000, 0.0002660100000000 ] - [ 0.0005265600000000, -0.0005266500000000, -0.0010699000000000 ] - [ 0.0010616200000000, -0.0000216000000000, 0.0001572400000000 ] - [ 0.0001788500000000, 0.0003082100000000, 0.0003587500000000 ] - [ 0.0023445600000000, 0.0004078900000000, 0.0000513300000000 ] - [ 0.1523821900000000, -0.0584422300000000, -0.0221175900000000 ] - [ 0.0008350100000000, -0.0006561100000000, 0.0005534000000000 ] - [ 0.0002266000000000, -0.0000991200000000, 0.0000477700000000 ] - [ -0.0008797600000000, -0.0069190200000000, 0.0085354100000000 ] - [ -0.0185996000000000, 0.0137195200000000, -0.0107633000000000 ] - [ -0.0040608100000000, 0.0004661000000000, 0.0020122400000000 ] - [ -0.0014209200000000, -0.0008229600000000, 0.0006088900000000 ] - [ 0.0007100000000000, -0.0041381200000000, 0.0002322900000000 ] - [ 0.0000839100000000, -0.0002982900000000, 0.0003890400000000 ] - [ -0.0002426700000000, 0.0000383100000000, 0.0002157500000000 ] - [ 0.0005272000000000, 0.0003708900000000, -0.0003857000000000 ] - [ -0.0025974000000000, -0.0000651000000000, -0.0010803900000000 ] - [ -0.0006127900000000, 0.0000256200000000, -0.0000920300000000 ] - [ 0.0005475500000000, -0.0000629800000000, 0.0000804700000000 ] - [ -0.0076505800000000, -0.0014728400000000, -0.0053144700000000 ] - [ 0.0020442300000000, 0.0002771200000000, -0.0003441900000000 ] - [ -0.0026458200000000, 0.0000753100000000, 0.0001069600000000 ] - [ 0.0001328500000000, 0.0013048600000000, -0.0015736300000000 ] - [ -0.0010264300000000, -0.0002264100000000, 0.0000413500000000 ] - [ 0.0081002200000000, 0.0014658200000000, 0.0004324200000000 ] - [ 0.0018681000000000, 0.0002421700000000, 0.0009351700000000 ] - [ 0.0009086400000000, 0.0002208600000000, 0.0002041700000000 ] - [ 0.0014918100000000, 0.0000625600000000, -0.0004528100000000 ] - [ -0.0095889500000000, 0.0100822600000000, -0.0029385800000000 ] - [ 0.0000193700000000, -0.0001131000000000, -0.0001223800000000 ] - [ 0.0019931000000000, -0.0003122000000000, -0.0036970400000000 ] - [ 0.0016918100000000, 0.0002201400000000, 0.0006636300000000 ] - [ 0.0003552600000000, 0.0008376800000000, 0.0006817200000000 ] - [ 0.0012215200000000, -0.0002131400000000, -0.0000672800000000 ] - [ -0.0011983000000000, 0.0013876800000000, 0.0006526800000000 ] - [ -0.0051120200000000, -0.0032085200000000, -0.0099666900000000 ] - [ -0.0009194800000000, 0.0000870200000000, 0.0000464800000000 ] - [ 0.0009105800000000, 0.0000174900000000, -0.0002106800000000 ] - [ -0.0001526100000000, 0.0002096800000000, -0.0000152400000000 ] - [ 0.0007611800000000, -0.0000338500000000, 0.0000559200000000 ] - [ -0.0005087900000000, 0.0001600900000000, 0.0000350900000000 ] - [ -0.0006637500000000, 0.0001154700000000, -0.0001871700000000 ] - [ 0.0003519000000000, -0.0007056000000000, -0.0008353600000000 ] - [ 0.0000149700000000, 0.0002646500000000, 0.0002736500000000 ] - [ 0.0007138000000000, 0.0012929600000000, 0.0009299800000000 ] - [ 0.0007109900000000, 0.0000338500000000, 0.0002191800000000 ] - [ -0.0002593100000000, 0.0001965100000000, 0.0003447800000000 ] - [ -0.0005381500000000, -0.0011482900000000, 0.0005322200000000 ] - [ -0.0023124000000000, -0.0122339500000000, 0.0014546800000000 ] - [ 0.0006781900000000, -0.0000781300000000, 0.0001973500000000 ] - [ 0.0005205300000000, 0.0002106000000000, -0.0001798000000000 ] - [ 0.0005422900000000, -0.0000415000000000, -0.0000607300000000 ] - [ 0.0023299000000000, 0.0009746500000000, -0.0004687100000000 ] - [ -0.0004300200000000, 0.0000003000000000, -0.0000272700000000 ] - [ -0.0014464500000000, -0.0002625600000000, 0.0003041800000000 ] - [ -0.0029133400000000, -0.0010403100000000, 0.0002788200000000 ] - [ -0.0005092600000000, -0.0001430800000000, 0.0001111900000000 ] - [ -0.0002867900000000, 0.0001325700000000, -0.0001605800000000 ] - [ 0.0001241800000000, -0.0000374500000000, 0.0001062100000000 ] - [ 0.0005231400000000, -0.0005530100000000, 0.0006081500000000 ] - [ -0.0006792800000000, -0.0002692800000000, -0.0002832800000000 ] - [ -0.0008605800000000, -0.0007341200000000, 0.0017430100000000 ] - [ -0.0095967900000000, 0.0039469100000000, 0.0112246600000000 ] - [ -0.0015616800000000, 0.0001627500000000, -0.0017500400000000 ] - [ 0.0005923400000000, 0.0000296800000000, -0.0000229600000000 ] - [ 0.0047891700000000, -0.0014823700000000, 0.0023843400000000 ] - [ -0.0030038400000000, -0.0000061900000000, 0.0001233500000000 ] - [ 0.0003001900000000, -0.0003981600000000, -0.0002482000000000 ] - [ -0.0007580900000000, 0.0000486600000000, 0.0000421000000000 ] - [ 0.0005239900000000, 0.0000040400000000, 0.0001322700000000 ] - [ -0.0006702900000000, 0.0010831500000000, -0.0015649100000000 ] - [ 0.0008501600000000, -0.0000430600000000, 0.0000118400000000 ] - [ -0.0005579600000000, -0.0000722500000000, 0.0000187800000000 ] - [ -0.0007463200000000, 0.0000965200000000, 0.0001345900000000 ] - [ -0.0008983900000000, 0.0001686500000000, -0.0001554200000000 ] - [ -0.0015247900000000, -0.0000312200000000, -0.0007063500000000 ] - [ -0.0002427300000000, 0.0001895800000000, -0.0002379700000000 ] - [ -0.0003243200000000, 0.0005830700000000, -0.0013555100000000 ] - [ -0.0005619300000000, -0.0001168700000000, -0.0001388700000000 ] - [ -0.0013016700000000, -0.0002868900000000, -0.0000927000000000 ] - [ -0.0027445000000000, 0.0008426200000000, 0.0014635400000000 ] - [ -0.0008419600000000, 0.0001018900000000, 0.0000070300000000 ] - [ 0.0003548900000000, 0.0001883900000000, 0.0002631000000000 ] - [ -0.0003424300000000, -0.0002945000000000, -0.0003380500000000 ] - [ 0.0005132500000000, -0.0002674600000000, 0.0010384000000000 ] - [ -0.0009925200000000, -0.0001786100000000, -0.0001392000000000 ] - [ -0.0001483000000000, -0.0000029400000000, -0.0004407300000000 ] - [ -0.0013621200000000, -0.0001403800000000, 0.0000947500000000 ] - [ 0.0017759600000000, 0.0106739100000000, 0.0069521900000000 ] - [ 0.0030352300000000, 0.0003262700000000, -0.0014445100000000 ] - [ -0.0010309300000000, -0.0014809000000000, -0.0009336700000000 ] - [ -0.0003180400000000, 0.0010947000000000, -0.0000080700000000 ] - [ -0.0008598100000000, 0.0008148600000000, 0.0008330200000000 ] - [ -0.0007085600000000, 0.0000790800000000, 0.0001697400000000 ] - [ -0.0002127000000000, 0.0005459900000000, 0.0017024600000000 ] - [ -0.0005326100000000, -0.0002375900000000, 0.0010453800000000 ] - [ -0.0004786600000000, -0.0001262700000000, -0.0000270500000000 ] - [ -0.0015730600000000, -0.0000746100000000, 0.0003801200000000 ] - [ -0.0034891500000000, 0.0013541700000000, 0.0000173600000000 ] - [ -0.0020599900000000, -0.0000094700000000, 0.0002673500000000 ] - [ -0.0007557100000000, 0.0000194700000000, -0.0001465400000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000481300000000, 0.0225951600000000, 0.0002639800000000 ] - [ -0.0002712200000000, -0.0010974500000000, 0.0004996100000000 ] - [ 0.0002466800000000, -0.0000141100000000, 0.0006804700000000 ] - [ -0.0014764700000000, -0.0026806700000000, -0.0010191800000000 ] - [ -0.0002980100000000, -0.0038893000000000, 0.0004084900000000 ] - [ 0.0002472300000000, -0.0010992000000000, -0.0005703500000000 ] - [ -0.0000701400000000, 0.0014889800000000, 0.0002704800000000 ] - [ -0.0004529300000000, 0.0000463400000000, -0.0069757000000000 ] - [ 0.0014653300000000, -0.0043661500000000, 0.0011430300000000 ] - [ -0.0001192800000000, -0.0012148200000000, -0.0001148700000000 ] - [ 0.0004723300000000, -0.0008291600000000, -0.0006275700000000 ] - [ -0.0002437600000000, -0.0069923600000000, 0.0006336800000000 ] - [ -0.0002192400000000, -0.0007570600000000, -0.0001172200000000 ] - [ -0.0050381800000000, 0.0031785600000000, 0.0041713800000000 ] - [ 0.0009299100000000, -0.0030331300000000, 0.0026174600000000 ] - [ -0.0009993600000000, 0.0003618500000000, -0.0012854500000000 ] - [ -0.0000361600000000, 0.0015327600000000, -0.0002051400000000 ] - [ 0.0034165000000000, 0.0026676500000000, -0.0011340000000000 ] - [ 0.0005457900000000, -0.0017823100000000, 0.0003544300000000 ] - [ -0.0001333900000000, -0.0003318300000000, -0.0003281200000000 ] - [ 0.0007011300000000, 0.0007179500000000, 0.0002808600000000 ] - [ -0.0002158100000000, 0.0167442100000000, -0.0033208300000000 ] - [ 0.0065043600000000, 0.0015847000000000, -0.0019732300000000 ] - [ -0.0002241800000000, 0.0007891500000000, -0.0000063900000000 ] - [ 0.0006427100000000, -0.0029331400000000, 0.0043162800000000 ] - [ -0.0003232800000000, -0.0014062600000000, 0.0006656300000000 ] - [ 0.0024010900000000, -0.0001912500000000, 0.0029507000000000 ] - [ 0.0000157100000000, -0.0007508900000000, -0.0000277800000000 ] - [ -0.0000015400000000, -0.0003645500000000, 0.0000121300000000 ] - [ -0.0011553300000000, -0.0017487000000000, 0.0010666000000000 ] - [ -0.0015664400000000, 0.0014864700000000, 0.0008523100000000 ] - [ -0.0455629100000000, 0.0771481600000000, 0.0263363400000000 ] - [ 0.0003868300000000, -0.0012670800000000, 0.0001559300000000 ] - [ 0.0016481900000000, 0.0058276500000000, 0.0017555900000000 ] - [ 0.0000555300000000, 0.0003019300000000, -0.0005823500000000 ] - [ -0.0027877300000000, -0.0044793900000000, -0.0053080400000000 ] - [ -0.0005172500000000, 0.0017678800000000, -0.0019532600000000 ] - [ 0.0008814700000000, -0.0016931400000000, -0.0004437300000000 ] - [ -0.0008880300000000, -0.0013564600000000, -0.0001447900000000 ] - [ 0.0010450100000000, -0.0032548500000000, 0.0003945500000000 ] - [ 0.0012413700000000, -0.0016894200000000, -0.0008853800000000 ] - [ -0.0012974700000000, -0.0091989200000000, 0.0029355900000000 ] - [ -0.0065082100000000, 0.0018986500000000, -0.0039678900000000 ] - [ 0.0005340200000000, -0.0024863000000000, -0.0007404200000000 ] - [ -0.0001014800000000, -0.0002036700000000, 0.0003243600000000 ] - [ -0.0028314900000000, 0.0025137700000000, 0.0015744100000000 ] - [ 0.0000050500000000, -0.0007893200000000, 0.0004574000000000 ] - [ -0.0000021800000000, 0.0010119700000000, 0.0001537300000000 ] - [ -0.0026112500000000, 0.0314714000000000, -0.0044750900000000 ] - [ -0.0005770000000000, 0.0006031200000000, 0.0004404200000000 ] - [ -0.0001347900000000, -0.0008863800000000, -0.0001424900000000 ] - [ 0.0001646100000000, -0.0004585400000000, -0.0001273700000000 ] - [ 0.0013009000000000, 0.0037214500000000, 0.0038932200000000 ] - [ 0.0000568200000000, -0.0010526100000000, 0.0001434800000000 ] - [ 0.0002288900000000, -0.0010394400000000, 0.0000408100000000 ] - [ -0.0001953700000000, -0.0001165900000000, -0.0005555500000000 ] - [ -0.0007931200000000, -0.0016649800000000, -0.0006923200000000 ] - [ 0.0005944300000000, 0.0011398600000000, -0.0016536300000000 ] - [ 0.0004387200000000, 0.0014606700000000, 0.0000457500000000 ] - [ -0.0000338200000000, 0.0005164800000000, -0.0000199000000000 ] - [ 0.0007190400000000, 0.0005147600000000, -0.0008680500000000 ] - [ -0.0000490700000000, 0.0003648600000000, -0.0001283200000000 ] - [ -0.0002580800000000, -0.0006844400000000, -0.0005378900000000 ] - [ 0.0000313100000000, 0.0013990700000000, 0.0000318300000000 ] - [ 0.0595096900000000, -0.2041479500000000, -0.0280509700000000 ] - [ 0.0000531800000000, 0.0012148700000000, -0.0008094900000000 ] - [ 0.0000225900000000, 0.0006586900000000, 0.0000570000000000 ] - [ 0.0078291500000000, 0.0009060000000000, -0.0087409000000000 ] - [ -0.0160100100000000, 0.0014015900000000, -0.0069920500000000 ] - [ 0.0019860200000000, -0.0031008000000000, -0.0012333500000000 ] - [ 0.0009751800000000, 0.0006442500000000, -0.0005630900000000 ] - [ 0.0020782400000000, 0.0027059600000000, -0.0006542700000000 ] - [ -0.0000139300000000, 0.0014011900000000, -0.0003860700000000 ] - [ -0.0002505600000000, 0.0006942600000000, 0.0001025300000000 ] - [ 0.0000912700000000, 0.0014012300000000, -0.0002794800000000 ] - [ -0.0008143400000000, -0.0014777800000000, -0.0008206500000000 ] - [ 0.0000570300000000, 0.0004656800000000, -0.0001451200000000 ] - [ 0.0000760400000000, 0.0009502300000000, 0.0000993300000000 ] - [ 0.0052682400000000, 0.0008599200000000, 0.0039865600000000 ] - [ -0.0001581400000000, 0.0029240700000000, -0.0019446900000000 ] - [ 0.0000916600000000, 0.0000894500000000, -0.0003228600000000 ] - [ -0.0007479000000000, 0.0006379800000000, -0.0010710700000000 ] - [ 0.0006584100000000, 0.0011409600000000, -0.0000468800000000 ] - [ 0.0014345000000000, 0.0234176900000000, 0.0147607200000000 ] - [ -0.0002004700000000, -0.0018537800000000, 0.0004543000000000 ] - [ -0.0008553300000000, -0.0007288200000000, -0.0010992700000000 ] - [ 0.0008152600000000, 0.0025864300000000, 0.0010557300000000 ] - [ -0.0112697500000000, 0.0040325100000000, -0.0023221500000000 ] - [ -0.0002630300000000, 0.0015312300000000, -0.0004063600000000 ] - [ 0.0002559100000000, -0.0030188400000000, 0.0024311600000000 ] - [ 0.0007067000000000, -0.0007054900000000, 0.0020864500000000 ] - [ -0.0004120700000000, 0.0027375400000000, 0.0015341900000000 ] - [ -0.0002230800000000, 0.0027887200000000, 0.0000634000000000 ] - [ -0.0008083900000000, 0.0008370500000000, 0.0005389700000000 ] - [ 0.0032654700000000, -0.0032268900000000, 0.0031988900000000 ] - [ 0.0000757100000000, 0.0010844600000000, -0.0000386700000000 ] - [ 0.0011684200000000, 0.0034627500000000, 0.0020420500000000 ] - [ 0.0004539000000000, 0.0018683800000000, 0.0002806800000000 ] - [ 0.0000223300000000, -0.0006409800000000, 0.0009733600000000 ] - [ -0.0000592200000000, 0.0003006600000000, 0.0001603700000000 ] - [ -0.0001264500000000, 0.0005467600000000, -0.0001972200000000 ] - [ 0.0004362000000000, 0.0003315800000000, 0.0007986700000000 ] - [ -0.0001096500000000, -0.0003822100000000, 0.0004051900000000 ] - [ -0.0013167600000000, 0.0003733300000000, 0.0014920200000000 ] - [ -0.0010927100000000, 0.0035665400000000, -0.0002132100000000 ] - [ -0.0001011100000000, 0.0011257100000000, 0.0002108600000000 ] - [ 0.0010609500000000, 0.0014574200000000, -0.0011193200000000 ] - [ 0.0128365900000000, 0.0154718600000000, -0.0023322000000000 ] - [ -0.0000152800000000, 0.0015851500000000, -0.0004190200000000 ] - [ -0.0001075900000000, 0.0001803400000000, -0.0001555100000000 ] - [ -0.0002551500000000, 0.0010103600000000, 0.0006578000000000 ] - [ -0.0009999700000000, 0.0037922400000000, -0.0015685400000000 ] - [ 0.0000124900000000, 0.0005010100000000, 0.0000658300000000 ] - [ 0.0005692500000000, -0.0003383900000000, -0.0003757000000000 ] - [ 0.0019518800000000, -0.0021245200000000, -0.0003297600000000 ] - [ 0.0002848200000000, 0.0004926200000000, -0.0001847900000000 ] - [ -0.0001607800000000, 0.0004962300000000, -0.0000501400000000 ] - [ 0.0000924900000000, 0.0007328300000000, 0.0000110200000000 ] - [ 0.0007280900000000, 0.0006394200000000, -0.0008361600000000 ] - [ 0.0003333900000000, -0.0000404700000000, 0.0001035700000000 ] - [ 0.0002588400000000, -0.0015261300000000, -0.0001742000000000 ] - [ -0.0029866800000000, -0.0040024300000000, 0.0023469600000000 ] - [ -0.0004883600000000, -0.0015231900000000, -0.0007254100000000 ] - [ -0.0003291000000000, 0.0015362600000000, 0.0000368900000000 ] - [ 0.0011729200000000, 0.0022509500000000, -0.0127649200000000 ] - [ 0.0000247200000000, -0.0016662200000000, 0.0000323200000000 ] - [ 0.0002339100000000, 0.0005368200000000, 0.0003875300000000 ] - [ -0.0001114800000000, -0.0002121900000000, -0.0000238100000000 ] - [ 0.0000203500000000, 0.0005072500000000, -0.0002029700000000 ] - [ -0.0004728700000000, 0.0006427700000000, -0.0012874700000000 ] - [ 0.0002581200000000, -0.0006981800000000, 0.0002773700000000 ] - [ -0.0000598400000000, 0.0001685600000000, 0.0001710600000000 ] - [ -0.0002708700000000, 0.0007606500000000, 0.0000731900000000 ] - [ -0.0003090200000000, 0.0006975700000000, -0.0002807200000000 ] - [ 0.0003273400000000, -0.0006025600000000, 0.0006849600000000 ] - [ -0.0002288700000000, 0.0003410300000000, -0.0001026600000000 ] - [ 0.0000211500000000, -0.0010640400000000, 0.0002193700000000 ] - [ 0.0001279600000000, 0.0006782500000000, 0.0001141500000000 ] - [ 0.0004271200000000, 0.0006916900000000, 0.0003354600000000 ] - [ -0.0004148700000000, -0.0003639800000000, 0.0006041700000000 ] - [ 0.0000869800000000, -0.0005410100000000, 0.0000573900000000 ] - [ -0.0003737900000000, 0.0000218500000000, 0.0002918900000000 ] - [ 0.0001313000000000, 0.0009063200000000, 0.0002790800000000 ] - [ -0.0002854500000000, -0.0016077200000000, 0.0017866700000000 ] - [ 0.0002709700000000, -0.0005361900000000, 0.0001084800000000 ] - [ 0.0000287200000000, -0.0008462400000000, 0.0002775600000000 ] - [ 0.0001279600000000, 0.0004033000000000, 0.0000905800000000 ] - [ -0.0103837500000000, 0.0186298600000000, 0.0160969200000000 ] - [ -0.0002569400000000, -0.0019878900000000, -0.0025648600000000 ] - [ 0.0011171700000000, 0.0003646400000000, 0.0012856000000000 ] - [ -0.0013462800000000, 0.0016501800000000, -0.0002228500000000 ] - [ -0.0007333500000000, 0.0003290300000000, 0.0007197600000000 ] - [ -0.0002812600000000, -0.0004836700000000, 0.0001429200000000 ] - [ -0.0010319100000000, -0.0025235500000000, 0.0005563900000000 ] - [ 0.0005452400000000, -0.0004211700000000, -0.0011152700000000 ] - [ 0.0001446400000000, 0.0001463000000000, 0.0001063100000000 ] - [ -0.0000162100000000, -0.0006644400000000, -0.0002902400000000 ] - [ -0.0020452100000000, 0.0007183400000000, -0.0002254900000000 ] - [ -0.0005741100000000, -0.0008681600000000, 0.0002599300000000 ] - [ -0.0000334400000000, -0.0001545000000000, -0.0001623700000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004365100000000, -0.0228078700000000, -0.0004399600000000 ] - [ 0.0002712700000000, 0.0010923100000000, -0.0004970500000000 ] - [ -0.0002485200000000, 0.0000100300000000, -0.0006803600000000 ] - [ 0.0014823400000000, 0.0026795000000000, 0.0010170800000000 ] - [ 0.0003006100000000, 0.0038847200000000, -0.0004176900000000 ] - [ -0.0002496100000000, 0.0011013700000000, 0.0005667100000000 ] - [ 0.0000734300000000, -0.0014920500000000, -0.0002639700000000 ] - [ 0.0004598200000000, -0.0000566300000000, 0.0070119900000000 ] - [ -0.0014729500000000, 0.0043569200000000, -0.0011485300000000 ] - [ 0.0001191100000000, 0.0012196100000000, 0.0001152700000000 ] - [ -0.0004741100000000, 0.0008272600000000, 0.0006314700000000 ] - [ 0.0002409800000000, 0.0069799200000000, -0.0006300800000000 ] - [ 0.0002216900000000, 0.0007605100000000, 0.0001169900000000 ] - [ 0.0050393600000000, -0.0031482700000000, -0.0041559300000000 ] - [ -0.0009317500000000, 0.0030448600000000, -0.0026114700000000 ] - [ 0.0010033100000000, -0.0003531800000000, 0.0012976200000000 ] - [ 0.0000393700000000, -0.0015325700000000, 0.0002051900000000 ] - [ -0.0033995900000000, -0.0026724900000000, 0.0011385300000000 ] - [ -0.0005436600000000, 0.0017841300000000, -0.0003510500000000 ] - [ 0.0001372500000000, 0.0003361300000000, 0.0003243500000000 ] - [ -0.0007014200000000, -0.0007166300000000, -0.0002779900000000 ] - [ 0.0002143900000000, -0.0166943500000000, 0.0033149200000000 ] - [ -0.0064921000000000, -0.0015681200000000, 0.0019769100000000 ] - [ 0.0002256800000000, -0.0007894300000000, 0.0000090800000000 ] - [ -0.0006262500000000, 0.0029242300000000, -0.0043408800000000 ] - [ 0.0003215500000000, 0.0014079900000000, -0.0006601400000000 ] - [ -0.0024114900000000, 0.0001949300000000, -0.0029614900000000 ] - [ -0.0000158000000000, 0.0007489200000000, 0.0000322200000000 ] - [ 0.0000012800000000, 0.0003627700000000, -0.0000108800000000 ] - [ 0.0011565800000000, 0.0017447000000000, -0.0010703900000000 ] - [ 0.0015702300000000, -0.0014864900000000, -0.0008531800000000 ] - [ 0.0485402400000000, -0.0794477600000000, -0.0280253500000000 ] - [ -0.0003853800000000, 0.0012706300000000, -0.0001549300000000 ] - [ -0.0016502800000000, -0.0058344400000000, -0.0017720200000000 ] - [ -0.0000551500000000, -0.0002947800000000, 0.0005874800000000 ] - [ 0.0027722400000000, 0.0044807300000000, 0.0052889700000000 ] - [ 0.0005159900000000, -0.0017705800000000, 0.0019527400000000 ] - [ -0.0008761400000000, 0.0016915000000000, 0.0004418200000000 ] - [ 0.0008819500000000, 0.0013550200000000, 0.0001443600000000 ] - [ -0.0010369500000000, 0.0032527100000000, -0.0003926600000000 ] - [ -0.0012520500000000, 0.0016890200000000, 0.0008888600000000 ] - [ 0.0013105000000000, 0.0092273100000000, -0.0029500800000000 ] - [ 0.0064971300000000, -0.0018609200000000, 0.0039396600000000 ] - [ -0.0005336200000000, 0.0024923400000000, 0.0007466200000000 ] - [ 0.0001002100000000, 0.0002048100000000, -0.0003234100000000 ] - [ 0.0028206000000000, -0.0025125500000000, -0.0015706600000000 ] - [ -0.0000050500000000, 0.0007862000000000, -0.0004581600000000 ] - [ 0.0000032000000000, -0.0010084400000000, -0.0001520000000000 ] - [ 0.0018036600000000, -0.0279907800000000, 0.0031715400000000 ] - [ 0.0005761100000000, -0.0006000700000000, -0.0004395800000000 ] - [ 0.0001344600000000, 0.0008891800000000, 0.0001436300000000 ] - [ -0.0001633600000000, 0.0004596600000000, 0.0001271700000000 ] - [ -0.0012871400000000, -0.0037385400000000, -0.0038832900000000 ] - [ -0.0000566500000000, 0.0010517700000000, -0.0001451900000000 ] - [ -0.0002293900000000, 0.0010355200000000, -0.0000413900000000 ] - [ 0.0001973500000000, 0.0001129900000000, 0.0005557100000000 ] - [ 0.0007885500000000, 0.0016672500000000, 0.0006864300000000 ] - [ -0.0005976800000000, -0.0011514200000000, 0.0016338000000000 ] - [ -0.0004435300000000, -0.0014681000000000, -0.0000413000000000 ] - [ 0.0000355300000000, -0.0005177800000000, 0.0000215400000000 ] - [ -0.0007181400000000, -0.0005084600000000, 0.0008663400000000 ] - [ 0.0000501600000000, -0.0003620100000000, 0.0001293100000000 ] - [ 0.0002592600000000, 0.0006840100000000, 0.0005406800000000 ] - [ -0.0000277400000000, -0.0013977300000000, -0.0000338000000000 ] - [ -0.0610667500000000, 0.2029468600000000, 0.0313968100000000 ] - [ -0.0000530100000000, -0.0011894400000000, 0.0008163200000000 ] - [ -0.0000164800000000, -0.0006570200000000, -0.0000390200000000 ] - [ -0.0078817600000000, -0.0008801900000000, 0.0087774200000000 ] - [ 0.0159620500000000, -0.0014390200000000, 0.0069391500000000 ] - [ -0.0020033900000000, 0.0030999200000000, 0.0012472900000000 ] - [ -0.0009713500000000, -0.0006334100000000, 0.0005449000000000 ] - [ -0.0020857700000000, -0.0026974600000000, 0.0006770100000000 ] - [ 0.0000101900000000, -0.0014063300000000, 0.0003685700000000 ] - [ 0.0002311200000000, -0.0006938200000000, -0.0001073500000000 ] - [ -0.0000876500000000, -0.0014061200000000, 0.0003007700000000 ] - [ 0.0008052500000000, 0.0015001800000000, 0.0008215800000000 ] - [ -0.0000580900000000, -0.0004827300000000, 0.0001520900000000 ] - [ -0.0000559600000000, -0.0009421000000000, -0.0000962000000000 ] - [ -0.0052993800000000, -0.0008763100000000, -0.0040070900000000 ] - [ 0.0001582900000000, -0.0029100900000000, 0.0019509400000000 ] - [ -0.0000743500000000, -0.0000954000000000, 0.0003210700000000 ] - [ 0.0007474000000000, -0.0006347300000000, 0.0010894500000000 ] - [ -0.0006674200000000, -0.0011392800000000, 0.0000663000000000 ] - [ -0.0014139200000000, -0.0237704700000000, -0.0150573800000000 ] - [ 0.0002084800000000, 0.0018783100000000, -0.0004557500000000 ] - [ 0.0008560000000000, 0.0007081500000000, 0.0010901600000000 ] - [ -0.0008032900000000, -0.0026015700000000, -0.0010475000000000 ] - [ 0.0113071400000000, -0.0040068900000000, 0.0023429900000000 ] - [ 0.0002783200000000, -0.0015321400000000, 0.0003996000000000 ] - [ -0.0002618700000000, 0.0030521500000000, -0.0024264300000000 ] - [ -0.0007064300000000, 0.0006967300000000, -0.0020775400000000 ] - [ 0.0004041000000000, -0.0027455600000000, -0.0015238100000000 ] - [ 0.0002015100000000, -0.0027818600000000, -0.0000598800000000 ] - [ 0.0008168600000000, -0.0008325700000000, -0.0005562600000000 ] - [ -0.0032996000000000, 0.0031814200000000, -0.0032423400000000 ] - [ -0.0000934500000000, -0.0010764500000000, 0.0000390700000000 ] - [ -0.0011783200000000, -0.0034954900000000, -0.0020444700000000 ] - [ -0.0004309500000000, -0.0018664400000000, -0.0002696000000000 ] - [ -0.0000414900000000, 0.0006415300000000, -0.0009841200000000 ] - [ 0.0000596400000000, -0.0002799600000000, -0.0001681100000000 ] - [ 0.0001363400000000, -0.0005671400000000, 0.0001929200000000 ] - [ -0.0004397800000000, -0.0003208800000000, -0.0008192400000000 ] - [ 0.0001273800000000, 0.0003864700000000, -0.0004002400000000 ] - [ 0.0013281300000000, -0.0003591200000000, -0.0014792000000000 ] - [ 0.0010975200000000, -0.0035718800000000, 0.0001975700000000 ] - [ 0.0001019400000000, -0.0011316400000000, -0.0001941200000000 ] - [ -0.0010369800000000, -0.0014533500000000, 0.0011033900000000 ] - [ -0.0126638200000000, -0.0152754900000000, 0.0023188100000000 ] - [ 0.0000239100000000, -0.0015694000000000, 0.0004125500000000 ] - [ 0.0001006200000000, -0.0001781100000000, 0.0001346100000000 ] - [ 0.0002566900000000, -0.0010297400000000, -0.0006680300000000 ] - [ 0.0009733400000000, -0.0037869200000000, 0.0015572100000000 ] - [ 0.0000059800000000, -0.0004941900000000, -0.0000668900000000 ] - [ -0.0005684600000000, 0.0003539700000000, 0.0003824800000000 ] - [ -0.0019437300000000, 0.0021139900000000, 0.0003498300000000 ] - [ -0.0002924900000000, -0.0005125400000000, 0.0001853700000000 ] - [ 0.0001672900000000, -0.0004956400000000, 0.0000315300000000 ] - [ -0.0001102800000000, -0.0007345500000000, -0.0000056200000000 ] - [ -0.0007298900000000, -0.0006381200000000, 0.0008173100000000 ] - [ -0.0003314200000000, 0.0000388500000000, -0.0000875400000000 ] - [ -0.0002612500000000, 0.0015124000000000, 0.0001562000000000 ] - [ 0.0029340900000000, 0.0040323500000000, -0.0023176000000000 ] - [ 0.0004879700000000, 0.0015159800000000, 0.0007420500000000 ] - [ 0.0003191900000000, -0.0015206900000000, -0.0000364300000000 ] - [ -0.0011711900000000, -0.0023046500000000, 0.0127349900000000 ] - [ -0.0000064600000000, 0.0016747300000000, -0.0000302100000000 ] - [ -0.0002528200000000, -0.0005391600000000, -0.0003937700000000 ] - [ 0.0001088400000000, 0.0002297600000000, 0.0000149900000000 ] - [ -0.0000007000000000, -0.0005170200000000, 0.0002007900000000 ] - [ 0.0004717700000000, -0.0006310500000000, 0.0013063500000000 ] - [ -0.0002662500000000, 0.0006966900000000, -0.0002624100000000 ] - [ 0.0000774400000000, -0.0001746900000000, -0.0001703700000000 ] - [ 0.0002753200000000, -0.0007411200000000, -0.0000721000000000 ] - [ 0.0003090600000000, -0.0007136800000000, 0.0002761300000000 ] - [ -0.0003214200000000, 0.0005861700000000, -0.0006847700000000 ] - [ 0.0002101700000000, -0.0003428000000000, 0.0001070100000000 ] - [ -0.0000061400000000, 0.0010673700000000, -0.0002309500000000 ] - [ -0.0001342000000000, -0.0006601000000000, -0.0001151600000000 ] - [ -0.0004297100000000, -0.0006714300000000, -0.0003289900000000 ] - [ 0.0004013200000000, 0.0003501300000000, -0.0005999900000000 ] - [ -0.0001066000000000, 0.0005477300000000, -0.0000589900000000 ] - [ 0.0003846700000000, -0.0000269300000000, -0.0003097800000000 ] - [ -0.0001324100000000, -0.0009111500000000, -0.0002988900000000 ] - [ 0.0002719200000000, 0.0016240100000000, -0.0018133400000000 ] - [ -0.0002707500000000, 0.0005156400000000, -0.0000993700000000 ] - [ -0.0000089900000000, 0.0008485300000000, -0.0002735200000000 ] - [ -0.0001451000000000, -0.0004135200000000, -0.0000905800000000 ] - [ 0.0101951100000000, -0.0183513100000000, -0.0158775800000000 ] - [ 0.0002612900000000, 0.0019836200000000, 0.0025671300000000 ] - [ -0.0011170800000000, -0.0003669500000000, -0.0012964100000000 ] - [ 0.0013580200000000, -0.0016468400000000, 0.0002275000000000 ] - [ 0.0007321900000000, -0.0003225500000000, -0.0006987400000000 ] - [ 0.0002750100000000, 0.0004840700000000, -0.0001622700000000 ] - [ 0.0010427800000000, 0.0025093000000000, -0.0005364700000000 ] - [ -0.0005251100000000, 0.0004249000000000, 0.0011078600000000 ] - [ -0.0001526300000000, -0.0001454500000000, -0.0000883200000000 ] - [ 0.0000229900000000, 0.0006838700000000, 0.0002895700000000 ] - [ 0.0020413400000000, -0.0007199400000000, 0.0002064400000000 ] - [ 0.0005727400000000, 0.0008484600000000, -0.0002647400000000 ] - [ 0.0000142700000000, 0.0001493000000000, 0.0001632700000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0010945300000000, 0.0028459200000000, 0.0144125700000000 ] - [ 0.0006301100000000, 0.0008003500000000, -0.0006163500000000 ] - [ -0.0001741900000000, 0.0004001900000000, 0.0004047600000000 ] - [ -0.0008972700000000, -0.0009091800000000, 0.0000168100000000 ] - [ -0.0000765700000000, -0.0001416400000000, 0.0006398200000000 ] - [ 0.0001615400000000, -0.0003433800000000, -0.0015449000000000 ] - [ -0.0015957800000000, 0.0010888300000000, -0.0046319500000000 ] - [ -0.0000550200000000, -0.0022020700000000, -0.0041649000000000 ] - [ -0.0000862500000000, 0.0011032600000000, 0.0015269200000000 ] - [ -0.0000135200000000, -0.0000508800000000, -0.0002990600000000 ] - [ 0.0002078600000000, -0.0001177000000000, -0.0015429100000000 ] - [ 0.0000821300000000, 0.0003998100000000, 0.0016810500000000 ] - [ -0.0001930600000000, -0.0002686700000000, -0.0008146300000000 ] - [ 0.0050712300000000, 0.0035459800000000, 0.0004626200000000 ] - [ -0.0016936900000000, 0.0043043100000000, -0.0025846900000000 ] - [ -0.0026535300000000, -0.0018692500000000, -0.0031553600000000 ] - [ 0.0004204900000000, 0.0002576200000000, -0.0007982200000000 ] - [ 0.0015758500000000, -0.0013806600000000, 0.0037084200000000 ] - [ 0.0000508300000000, 0.0001190000000000, 0.0007836400000000 ] - [ -0.0002491000000000, -0.0003407500000000, 0.0004403300000000 ] - [ -0.0003790200000000, 0.0000855900000000, -0.0020847900000000 ] - [ -0.0000964700000000, 0.0001791500000000, 0.0028168200000000 ] - [ 0.0029704000000000, 0.0001802900000000, 0.0050896600000000 ] - [ 0.0005057800000000, -0.0000214100000000, -0.0012642000000000 ] - [ -0.0008070500000000, 0.0056517600000000, -0.0006334400000000 ] - [ 0.0004803100000000, 0.0006497000000000, -0.0004069200000000 ] - [ -0.0019955100000000, 0.0011087500000000, -0.0015851600000000 ] - [ -0.0000487200000000, 0.0004446900000000, -0.0014250300000000 ] - [ 0.0000394000000000, 0.0001038400000000, -0.0005632700000000 ] - [ -0.0001641700000000, 0.0002986000000000, 0.0016897300000000 ] - [ -0.0007706900000000, 0.0000726300000000, 0.0010373700000000 ] - [ -0.0230172500000000, 0.0256065400000000, 0.0358025900000000 ] - [ -0.0004881600000000, 0.0002664100000000, -0.0003304600000000 ] - [ -0.0016795100000000, -0.0018141700000000, -0.0077292300000000 ] - [ 0.0004686900000000, -0.0017329900000000, -0.0043781600000000 ] - [ -0.0009775000000000, -0.0040217100000000, -0.0009622800000000 ] - [ -0.0019656600000000, -0.0002323800000000, -0.0017903600000000 ] - [ 0.0006900300000000, -0.0004853400000000, 0.0002817500000000 ] - [ 0.0002111700000000, 0.0001464300000000, 0.0006638300000000 ] - [ -0.0003967000000000, -0.0000752600000000, 0.0014008000000000 ] - [ 0.0009090000000000, -0.0007580500000000, 0.0003072600000000 ] - [ -0.0004748400000000, -0.0037441400000000, 0.0033251300000000 ] - [ -0.0021830400000000, -0.0035670000000000, 0.0049845800000000 ] - [ 0.0002369400000000, -0.0001587900000000, -0.0006627500000000 ] - [ 0.0000954800000000, 0.0002244300000000, -0.0004385300000000 ] - [ 0.0046390500000000, 0.0000740300000000, 0.0004999900000000 ] - [ -0.0004143800000000, 0.0006245600000000, -0.0004704600000000 ] - [ -0.0000888200000000, 0.0000516700000000, 0.0009117000000000 ] - [ -0.0000952400000000, -0.0024952500000000, 0.0231689700000000 ] - [ 0.0001478800000000, -0.0000536000000000, -0.0024290800000000 ] - [ -0.0000347300000000, -0.0003046300000000, -0.0011178400000000 ] - [ 0.0000197300000000, -0.0000373000000000, -0.0005183200000000 ] - [ -0.0041334600000000, 0.0029689800000000, -0.0002915400000000 ] - [ -0.0000205800000000, 0.0000096400000000, 0.0002145400000000 ] - [ -0.0001195300000000, -0.0001565200000000, 0.0005564700000000 ] - [ 0.0001751200000000, -0.0004957900000000, -0.0004778300000000 ] - [ -0.0004635700000000, -0.0006012500000000, 0.0003702600000000 ] - [ 0.0011655000000000, -0.0013649300000000, -0.0041844200000000 ] - [ 0.0017518700000000, 0.0017077100000000, -0.0024709600000000 ] - [ -0.0005607100000000, 0.0003008800000000, -0.0012273200000000 ] - [ 0.0013225800000000, -0.0012994900000000, -0.0014180900000000 ] - [ -0.0001054200000000, -0.0000956000000000, -0.0008500500000000 ] - [ -0.0001502800000000, -0.0001696500000000, -0.0010761000000000 ] - [ -0.0004622900000000, -0.0001217000000000, 0.0004531400000000 ] - [ 0.0230510000000000, -0.0297636600000000, -0.1014342100000000 ] - [ -0.0000991800000000, -0.0013870000000000, 0.0008386900000000 ] - [ -0.0001080500000000, -0.0000860600000000, 0.0007691200000000 ] - [ -0.0088099800000000, -0.0085603500000000, 0.0031217500000000 ] - [ 0.0103098800000000, -0.0061004600000000, -0.0017154800000000 ] - [ 0.0004494000000000, -0.0006567800000000, -0.0031084200000000 ] - [ -0.0010463600000000, -0.0007284900000000, -0.0005413400000000 ] - [ 0.0007124800000000, 0.0013962700000000, -0.0016937800000000 ] - [ -0.0001850600000000, 0.0000858200000000, -0.0005408500000000 ] - [ -0.0002009600000000, 0.0000110300000000, 0.0003388200000000 ] - [ 0.0001856600000000, 0.0000089300000000, -0.0000765800000000 ] - [ 0.0010479800000000, -0.0004447800000000, -0.0008374800000000 ] - [ -0.0001135700000000, -0.0001361300000000, 0.0001483600000000 ] - [ 0.0000902600000000, -0.0000943300000000, 0.0005669700000000 ] - [ 0.0014836600000000, 0.0004176800000000, 0.0008825000000000 ] - [ 0.0001203900000000, -0.0010414000000000, -0.0021299700000000 ] - [ -0.0000956500000000, 0.0003186600000000, -0.0007227100000000 ] - [ 0.0006811700000000, -0.0004710500000000, 0.0006854100000000 ] - [ 0.0002531500000000, 0.0001406800000000, -0.0005341800000000 ] - [ 0.0004387300000000, 0.0149010600000000, -0.0012655700000000 ] - [ -0.0004505500000000, 0.0009445400000000, 0.0029570900000000 ] - [ 0.0008965900000000, -0.0000410100000000, 0.0035712500000000 ] - [ 0.0008267300000000, 0.0010746200000000, -0.0008381400000000 ] - [ 0.0039422700000000, -0.0029585500000000, -0.0040287000000000 ] - [ 0.0002748100000000, 0.0001009300000000, -0.0003864800000000 ] - [ 0.0025492900000000, 0.0014495800000000, 0.0030906700000000 ] - [ 0.0014041100000000, 0.0041551900000000, 0.0027106400000000 ] - [ -0.0006064700000000, 0.0014586800000000, 0.0007086700000000 ] - [ -0.0000762100000000, 0.0000638400000000, -0.0010075100000000 ] - [ -0.0000518400000000, 0.0001010400000000, -0.0008417300000000 ] - [ 0.0100612900000000, 0.0032944000000000, 0.0051185100000000 ] - [ -0.0000576000000000, 0.0000423300000000, -0.0002226500000000 ] - [ 0.0006435400000000, 0.0013449100000000, 0.0007275200000000 ] - [ 0.0000139400000000, -0.0000273800000000, -0.0008468700000000 ] - [ 0.0000467200000000, -0.0009902100000000, 0.0017956300000000 ] - [ -0.0000549200000000, 0.0001438200000000, 0.0004941700000000 ] - [ 0.0001186300000000, -0.0001490400000000, 0.0000267700000000 ] - [ 0.0005356700000000, 0.0007350600000000, 0.0008562200000000 ] - [ 0.0001233500000000, -0.0001014000000000, 0.0015392100000000 ] - [ -0.0006397200000000, 0.0011204900000000, 0.0010421400000000 ] - [ -0.0008597500000000, 0.0008997300000000, -0.0009140400000000 ] - [ -0.0002417700000000, 0.0000984900000000, 0.0002704700000000 ] - [ -0.0002319500000000, -0.0005957000000000, -0.0004215900000000 ] - [ -0.0012040100000000, -0.0017518800000000, -0.0047806700000000 ] - [ -0.0002854400000000, -0.0003664200000000, -0.0000718100000000 ] - [ 0.0002699600000000, -0.0006796600000000, 0.0009847900000000 ] - [ -0.0001399500000000, 0.0002132600000000, 0.0011408600000000 ] - [ 0.0004628000000000, -0.0015702300000000, -0.0018347600000000 ] - [ 0.0000368100000000, 0.0000697800000000, 0.0003825100000000 ] - [ -0.0005817200000000, -0.0001806800000000, 0.0000292800000000 ] - [ -0.0001599500000000, -0.0001170400000000, -0.0020358000000000 ] - [ -0.0001885600000000, -0.0001202900000000, 0.0004142600000000 ] - [ 0.0000627800000000, -0.0000558900000000, 0.0004980200000000 ] - [ -0.0000451600000000, -0.0000652200000000, 0.0007387000000000 ] - [ -0.0010402200000000, -0.0009691700000000, 0.0014148700000000 ] - [ 0.0004330800000000, 0.0001802700000000, 0.0013119300000000 ] - [ -0.0007053100000000, -0.0004920400000000, 0.0015558400000000 ] - [ -0.0101142800000000, 0.0029710200000000, 0.0040245800000000 ] - [ 0.0007059500000000, -0.0002635900000000, 0.0008740900000000 ] - [ 0.0006793700000000, -0.0006890500000000, 0.0007906700000000 ] - [ -0.0016890200000000, -0.0121855300000000, 0.0152982300000000 ] - [ 0.0001334900000000, -0.0000285900000000, -0.0003778400000000 ] - [ 0.0003905800000000, 0.0007811000000000, 0.0005345500000000 ] - [ 0.0000841700000000, -0.0000883200000000, 0.0006568500000000 ] - [ -0.0001217400000000, 0.0002016300000000, 0.0017027100000000 ] - [ 0.0006842900000000, -0.0007454700000000, -0.0001261100000000 ] - [ 0.0005758000000000, 0.0001787200000000, 0.0020753400000000 ] - [ 0.0000285600000000, 0.0001688900000000, 0.0002916200000000 ] - [ -0.0000701900000000, 0.0001449600000000, -0.0003214300000000 ] - [ 0.0001131900000000, -0.0000878000000000, -0.0004890800000000 ] - [ -0.0000332500000000, 0.0000138400000000, 0.0007922800000000 ] - [ 0.0000287500000000, -0.0000110000000000, 0.0006982600000000 ] - [ 0.0011110200000000, -0.0005118500000000, 0.0016468900000000 ] - [ 0.0001925400000000, 0.0001955200000000, 0.0000251600000000 ] - [ 0.0001794400000000, 0.0002816900000000, -0.0000349300000000 ] - [ -0.0015322300000000, 0.0006737800000000, 0.0007138800000000 ] - [ -0.0000017400000000, 0.0000612900000000, 0.0007860100000000 ] - [ -0.0005697300000000, 0.0005852300000000, 0.0014371200000000 ] - [ 0.0002228300000000, 0.0001298800000000, 0.0003344900000000 ] - [ -0.0010740600000000, -0.0018124400000000, 0.0083818000000000 ] - [ 0.0006777600000000, 0.0002008300000000, 0.0001815800000000 ] - [ -0.0002092900000000, -0.0000275500000000, 0.0018748200000000 ] - [ 0.0000838300000000, -0.0000950500000000, -0.0005814500000000 ] - [ -0.0061029000000000, 0.0136532100000000, 0.0013703200000000 ] - [ 0.0024507500000000, -0.0037213600000000, 0.0031088100000000 ] - [ 0.0006383100000000, 0.0013290100000000, -0.0007327500000000 ] - [ -0.0005727500000000, 0.0005123700000000, -0.0010661300000000 ] - [ -0.0005381800000000, 0.0004450900000000, -0.0003425000000000 ] - [ -0.0003149300000000, 0.0001155500000000, 0.0008897900000000 ] - [ -0.0041394300000000, 0.0010408000000000, 0.0002273200000000 ] - [ -0.0011413300000000, -0.0005962400000000, 0.0014542700000000 ] - [ -0.0000616700000000, -0.0001135600000000, 0.0006242400000000 ] - [ -0.0004163200000000, -0.0001891300000000, -0.0000763100000000 ] - [ 0.0011739400000000, -0.0006434600000000, -0.0009172600000000 ] - [ -0.0001776800000000, 0.0000336900000000, -0.0007039300000000 ] - [ 0.0001376600000000, -0.0001673800000000, 0.0003617300000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0012162200000000, -0.0028932900000000, -0.0143692200000000 ] - [ -0.0006245800000000, -0.0007942400000000, 0.0006186700000000 ] - [ 0.0001758700000000, -0.0003988200000000, -0.0003967300000000 ] - [ 0.0008937800000000, 0.0008977400000000, -0.0000248800000000 ] - [ 0.0000747300000000, 0.0001441100000000, -0.0006330500000000 ] - [ -0.0001605800000000, 0.0003362700000000, 0.0015406000000000 ] - [ 0.0015682000000000, -0.0010681400000000, 0.0046003500000000 ] - [ 0.0000518300000000, 0.0022174500000000, 0.0041296500000000 ] - [ 0.0000873900000000, -0.0011193700000000, -0.0015137100000000 ] - [ 0.0000139900000000, 0.0000546800000000, 0.0002923800000000 ] - [ -0.0002088600000000, 0.0001189500000000, 0.0015318200000000 ] - [ -0.0000909700000000, -0.0003758800000000, -0.0016800400000000 ] - [ 0.0001927100000000, 0.0002661700000000, 0.0008110200000000 ] - [ -0.0050623700000000, -0.0035481300000000, -0.0005011600000000 ] - [ 0.0016973700000000, -0.0043141500000000, 0.0025688800000000 ] - [ 0.0026236200000000, 0.0018547400000000, 0.0031536000000000 ] - [ -0.0004211200000000, -0.0002579500000000, 0.0007894200000000 ] - [ -0.0015537200000000, 0.0013841900000000, -0.0037142800000000 ] - [ -0.0000507900000000, -0.0001175300000000, -0.0007787400000000 ] - [ 0.0002532600000000, 0.0003394300000000, -0.0004362300000000 ] - [ 0.0003885400000000, -0.0000903200000000, 0.0020700400000000 ] - [ -0.0001474800000000, -0.0000111000000000, -0.0014170200000000 ] - [ -0.0029697800000000, -0.0001878100000000, -0.0050500200000000 ] - [ -0.0004945500000000, 0.0000246300000000, 0.0012592600000000 ] - [ 0.0008109000000000, -0.0056067400000000, 0.0006392300000000 ] - [ -0.0004827500000000, -0.0006510700000000, 0.0003976700000000 ] - [ 0.0019812000000000, -0.0010997700000000, 0.0015630900000000 ] - [ 0.0000481100000000, -0.0004374000000000, 0.0014198300000000 ] - [ -0.0000392200000000, -0.0001034800000000, 0.0005618000000000 ] - [ 0.0001630800000000, -0.0002965400000000, -0.0016781400000000 ] - [ 0.0007629100000000, -0.0000680600000000, -0.0010232900000000 ] - [ 0.0234985000000000, -0.0261488700000000, -0.0355529300000000 ] - [ 0.0004887800000000, -0.0002655800000000, 0.0003230300000000 ] - [ 0.0016828800000000, 0.0018053600000000, 0.0077371400000000 ] - [ -0.0004667100000000, 0.0017051400000000, 0.0043461600000000 ] - [ 0.0009894800000000, 0.0040040200000000, 0.0009943700000000 ] - [ 0.0019791400000000, 0.0002393300000000, 0.0017655200000000 ] - [ -0.0006886800000000, 0.0004841100000000, -0.0002762600000000 ] - [ -0.0002050500000000, -0.0001433000000000, -0.0006626300000000 ] - [ 0.0003935900000000, 0.0000778700000000, -0.0013957300000000 ] - [ -0.0009045100000000, 0.0007538400000000, -0.0003138100000000 ] - [ 0.0004706000000000, 0.0037156300000000, -0.0033031300000000 ] - [ 0.0022182000000000, 0.0035610700000000, -0.0049259200000000 ] - [ -0.0002347900000000, 0.0001566600000000, 0.0006540200000000 ] - [ -0.0000958500000000, -0.0002260000000000, 0.0004332700000000 ] - [ -0.0046106400000000, -0.0000653000000000, -0.0004902000000000 ] - [ 0.0004091000000000, -0.0006198300000000, 0.0004737900000000 ] - [ 0.0000923100000000, -0.0000492500000000, -0.0009077400000000 ] - [ -0.0000220300000000, 0.0029474600000000, -0.0231571900000000 ] - [ -0.0001568600000000, 0.0000524300000000, 0.0024164600000000 ] - [ 0.0000318900000000, 0.0002974900000000, 0.0011138900000000 ] - [ -0.0000175600000000, 0.0000358800000000, 0.0005163900000000 ] - [ 0.0041058600000000, -0.0029523600000000, 0.0003332200000000 ] - [ 0.0000219800000000, -0.0000102000000000, -0.0002119700000000 ] - [ 0.0001204000000000, 0.0001526400000000, -0.0005539000000000 ] - [ -0.0001766700000000, 0.0004940600000000, 0.0004712300000000 ] - [ 0.0004619700000000, 0.0005989900000000, -0.0003607200000000 ] - [ -0.0011695600000000, 0.0013634400000000, 0.0041631800000000 ] - [ -0.0017273700000000, -0.0016811600000000, 0.0024558800000000 ] - [ 0.0005540000000000, -0.0002981600000000, 0.0012219100000000 ] - [ -0.0013068700000000, 0.0012823800000000, 0.0014121400000000 ] - [ 0.0001056200000000, 0.0000953800000000, 0.0008468800000000 ] - [ 0.0001511300000000, 0.0001693200000000, 0.0010695400000000 ] - [ 0.0004645000000000, 0.0001218000000000, -0.0004478000000000 ] - [ -0.0231458700000000, 0.0296866300000000, 0.0996588300000000 ] - [ 0.0000998500000000, 0.0013946100000000, -0.0008301000000000 ] - [ 0.0001124800000000, 0.0000859300000000, -0.0007466000000000 ] - [ 0.0087086300000000, 0.0084364700000000, -0.0031149500000000 ] - [ -0.0102671400000000, 0.0060786600000000, 0.0017548700000000 ] - [ -0.0004665700000000, 0.0006585300000000, 0.0030924100000000 ] - [ 0.0010406100000000, 0.0007315500000000, 0.0005158200000000 ] - [ -0.0006992200000000, -0.0013877900000000, 0.0016988700000000 ] - [ 0.0001823800000000, -0.0000944800000000, 0.0005157100000000 ] - [ 0.0001810400000000, -0.0000114300000000, -0.0003452000000000 ] - [ -0.0001821200000000, -0.0000154600000000, 0.0000900000000000 ] - [ -0.0010566300000000, 0.0004586400000000, 0.0008272400000000 ] - [ 0.0001103200000000, 0.0001158300000000, -0.0001425300000000 ] - [ -0.0000702600000000, 0.0001017900000000, -0.0005652400000000 ] - [ -0.0014555100000000, -0.0004078700000000, -0.0008531700000000 ] - [ -0.0001160300000000, 0.0010532000000000, 0.0021077900000000 ] - [ 0.0001152100000000, -0.0003264200000000, 0.0007136500000000 ] - [ -0.0006823900000000, 0.0004728700000000, -0.0006557300000000 ] - [ -0.0002596600000000, -0.0001385700000000, 0.0005498900000000 ] - [ -0.0004175400000000, -0.0149150100000000, 0.0013407600000000 ] - [ 0.0004583800000000, -0.0009305100000000, -0.0029460700000000 ] - [ -0.0009001000000000, 0.0000280700000000, -0.0035666600000000 ] - [ -0.0008153200000000, -0.0010915000000000, 0.0008263600000000 ] - [ -0.0039923700000000, 0.0029984800000000, 0.0040070400000000 ] - [ -0.0002536400000000, -0.0001010500000000, 0.0003815000000000 ] - [ -0.0025834900000000, -0.0014459400000000, -0.0030985700000000 ] - [ -0.0013810000000000, -0.0040725400000000, -0.0026928200000000 ] - [ 0.0005975900000000, -0.0014732200000000, -0.0007147300000000 ] - [ 0.0000601600000000, -0.0000601200000000, 0.0010016800000000 ] - [ 0.0000542900000000, -0.0000974300000000, 0.0008251800000000 ] - [ -0.0099414000000000, -0.0032716900000000, -0.0051281000000000 ] - [ 0.0000370300000000, -0.0000353100000000, 0.0002234400000000 ] - [ -0.0006369400000000, -0.0013540100000000, -0.0007099700000000 ] - [ 0.0000032500000000, 0.0000259100000000, 0.0008484100000000 ] - [ -0.0000659000000000, 0.0009668000000000, -0.0017850700000000 ] - [ 0.0000560000000000, -0.0001249400000000, -0.0004976900000000 ] - [ -0.0001079500000000, 0.0001289900000000, -0.0000285100000000 ] - [ -0.0005388700000000, -0.0007296000000000, -0.0008676600000000 ] - [ -0.0000989900000000, 0.0001001200000000, -0.0015231000000000 ] - [ 0.0006383500000000, -0.0011118800000000, -0.0010134500000000 ] - [ 0.0008514400000000, -0.0008965900000000, 0.0008933500000000 ] - [ 0.0002405900000000, -0.0001050100000000, -0.0002463200000000 ] - [ 0.0002458100000000, 0.0005905000000000, 0.0004240500000000 ] - [ 0.0011389000000000, 0.0016572400000000, 0.0048134700000000 ] - [ 0.0002949500000000, 0.0003869400000000, 0.0000762100000000 ] - [ -0.0002721700000000, 0.0006692000000000, -0.0009996900000000 ] - [ 0.0001392300000000, -0.0002334200000000, -0.0011397700000000 ] - [ -0.0004775100000000, 0.0015549600000000, 0.0018412900000000 ] - [ -0.0000178400000000, -0.0000628600000000, -0.0003813000000000 ] - [ 0.0005807600000000, 0.0001983800000000, -0.0000186400000000 ] - [ 0.0001559100000000, 0.0001187000000000, 0.0020500100000000 ] - [ 0.0001797000000000, 0.0001014000000000, -0.0004074000000000 ] - [ -0.0000560500000000, 0.0000554700000000, -0.0005161200000000 ] - [ 0.0000277200000000, 0.0000649100000000, -0.0007281700000000 ] - [ 0.0010458200000000, 0.0009766800000000, -0.0014273300000000 ] - [ -0.0004233300000000, -0.0001780000000000, -0.0012889600000000 ] - [ 0.0007045600000000, 0.0004832400000000, -0.0015641400000000 ] - [ 0.0101535600000000, -0.0029854700000000, -0.0040151100000000 ] - [ -0.0007038200000000, 0.0002560300000000, -0.0008430200000000 ] - [ -0.0006917400000000, 0.0007137500000000, -0.0007834200000000 ] - [ 0.0017204000000000, 0.0123256600000000, -0.0154463800000000 ] - [ -0.0001144100000000, 0.0000350200000000, 0.0003799800000000 ] - [ -0.0004038500000000, -0.0007724300000000, -0.0005424100000000 ] - [ -0.0000880000000000, 0.0001074900000000, -0.0006604800000000 ] - [ 0.0001411100000000, -0.0002025800000000, -0.0016961100000000 ] - [ -0.0006800800000000, 0.0007503100000000, 0.0001321800000000 ] - [ -0.0005708300000000, -0.0001754500000000, -0.0020474600000000 ] - [ -0.0000102300000000, -0.0001719200000000, -0.0002914200000000 ] - [ 0.0000747200000000, -0.0001247400000000, 0.0003178800000000 ] - [ -0.0001156700000000, 0.0000693100000000, 0.0004785700000000 ] - [ 0.0000405100000000, -0.0000335800000000, -0.0007819300000000 ] - [ -0.0000488300000000, 0.0000121100000000, -0.0006901000000000 ] - [ -0.0010828900000000, 0.0005113200000000, -0.0016506700000000 ] - [ -0.0001985600000000, -0.0001757300000000, -0.0000303800000000 ] - [ -0.0001781600000000, -0.0002593600000000, 0.0000442000000000 ] - [ 0.0015249700000000, -0.0006929200000000, -0.0007091600000000 ] - [ -0.0000169700000000, -0.0000544900000000, -0.0007830100000000 ] - [ 0.0005694300000000, -0.0005774500000000, -0.0014489200000000 ] - [ -0.0002231900000000, -0.0001337200000000, -0.0003494300000000 ] - [ 0.0010430100000000, 0.0017883300000000, -0.0082616900000000 ] - [ -0.0006703900000000, -0.0002189800000000, -0.0001754600000000 ] - [ 0.0002159400000000, 0.0000270100000000, -0.0018603000000000 ] - [ -0.0001041700000000, 0.0000856100000000, 0.0005766000000000 ] - [ 0.0060771000000000, -0.0135633200000000, -0.0014712500000000 ] - [ -0.0024069600000000, 0.0036528100000000, -0.0030811500000000 ] - [ -0.0006408400000000, -0.0013154000000000, 0.0006994100000000 ] - [ 0.0005909100000000, -0.0005098400000000, 0.0010664600000000 ] - [ 0.0005371800000000, -0.0004300000000000, 0.0003553500000000 ] - [ 0.0003030900000000, -0.0001129100000000, -0.0009044200000000 ] - [ 0.0040911000000000, -0.0010353400000000, -0.0002173700000000 ] - [ 0.0011497800000000, 0.0005899400000000, -0.0014577400000000 ] - [ 0.0000530900000000, 0.0001109200000000, -0.0006021400000000 ] - [ 0.0004155800000000, 0.0002053300000000, 0.0000718600000000 ] - [ -0.0011720300000000, 0.0006376500000000, 0.0008945600000000 ] - [ 0.0001760300000000, -0.0000517000000000, 0.0006913500000000 ] - [ -0.0001563200000000, 0.0001578100000000, -0.0003605300000000 ]