# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1a5208e4-89bc-453d-90a8-afef2cd464d6/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 In4SnSe4 / Pa-3 (205) / materials id 628768](https://mdr.nims.go.jp/datasets/aabdc933-0921-4874-9485-1c5a591239da) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pa-3" number: 205 Hall_symbol: "-P 2ac 2ab 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 12.688731020000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.688731020000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.688731020000001 ] # c points: - symbol: In # 1 coordinates: [ 0.225921180000000, 0.531853440000000, 0.069343070000000 ] mass: 114.818000 - symbol: In # 2 coordinates: [ 0.430656930000000, 0.774078820000000, 0.031853440000000 ] mass: 114.818000 - symbol: In # 3 coordinates: [ 0.774078820000000, 0.468146560000000, 0.930656930000000 ] mass: 114.818000 - symbol: In # 4 coordinates: [ 0.930656930000000, 0.725921180000000, 0.968146560000000 ] mass: 114.818000 - symbol: In # 5 coordinates: [ 0.774574510000000, 0.225425490000000, 0.725425490000000 ] mass: 114.818000 - symbol: In # 6 coordinates: [ 0.725425490000000, 0.774574510000000, 0.225425490000000 ] mass: 114.818000 - symbol: In # 7 coordinates: [ 0.725921180000000, 0.531853440000000, 0.430656930000000 ] mass: 114.818000 - symbol: In # 8 coordinates: [ 0.031853440000000, 0.430656930000000, 0.774078820000000 ] mass: 114.818000 - symbol: In # 9 coordinates: [ 0.569343070000000, 0.274078820000000, 0.468146560000000 ] mass: 114.818000 - symbol: In # 10 coordinates: [ 0.468146560000000, 0.930656930000000, 0.774078820000000 ] mass: 114.818000 - symbol: In # 11 coordinates: [ 0.274574510000000, 0.274574510000000, 0.274574510000000 ] mass: 114.818000 - symbol: In # 12 coordinates: [ 0.069343070000000, 0.274078820000000, 0.031853440000000 ] mass: 114.818000 - symbol: In # 13 coordinates: [ 0.069343070000000, 0.225921180000000, 0.531853440000000 ] mass: 114.818000 - symbol: In # 14 coordinates: [ 0.274574510000000, 0.225425490000000, 0.774574510000000 ] mass: 114.818000 - symbol: In # 15 coordinates: [ 0.274078820000000, 0.031853440000000, 0.069343070000000 ] mass: 114.818000 - symbol: In # 16 coordinates: [ 0.274078820000000, 0.468146560000000, 0.569343070000000 ] mass: 114.818000 - symbol: In # 17 coordinates: [ 0.468146560000000, 0.569343070000000, 0.274078820000000 ] mass: 114.818000 - symbol: In # 18 coordinates: [ 0.725921180000000, 0.968146560000000, 0.930656930000000 ] mass: 114.818000 - symbol: In # 19 coordinates: [ 0.225921180000000, 0.968146560000000, 0.569343070000000 ] mass: 114.818000 - symbol: In # 20 coordinates: [ 0.225425490000000, 0.725425490000000, 0.774574510000000 ] mass: 114.818000 - symbol: In # 21 coordinates: [ 0.774078820000000, 0.031853440000000, 0.430656930000000 ] mass: 114.818000 - symbol: In # 22 coordinates: [ 0.225425490000000, 0.774574510000000, 0.274574510000000 ] mass: 114.818000 - symbol: In # 23 coordinates: [ 0.774574510000000, 0.274574510000000, 0.225425490000000 ] mass: 114.818000 - symbol: In # 24 coordinates: [ 0.725425490000000, 0.725425490000000, 0.725425490000000 ] mass: 114.818000 - symbol: In # 25 coordinates: [ 0.569343070000000, 0.225921180000000, 0.968146560000000 ] mass: 114.818000 - symbol: In # 26 coordinates: [ 0.930656930000000, 0.774078820000000, 0.468146560000000 ] mass: 114.818000 - symbol: In # 27 coordinates: [ 0.968146560000000, 0.930656930000000, 0.725921180000000 ] mass: 114.818000 - symbol: In # 28 coordinates: [ 0.531853440000000, 0.430656930000000, 0.725921180000000 ] mass: 114.818000 - symbol: In # 29 coordinates: [ 0.031853440000000, 0.069343070000000, 0.274078820000000 ] mass: 114.818000 - symbol: In # 30 coordinates: [ 0.968146560000000, 0.569343070000000, 0.225921180000000 ] mass: 114.818000 - symbol: In # 31 coordinates: [ 0.531853440000000, 0.069343070000000, 0.225921180000000 ] mass: 114.818000 - symbol: In # 32 coordinates: [ 0.430656930000000, 0.725921180000000, 0.531853440000000 ] mass: 114.818000 - symbol: Sn # 33 coordinates: [ 0.597786070000000, 0.902213930000000, 0.097786070000000 ] mass: 118.710000 - symbol: Sn # 34 coordinates: [ 0.902213930000000, 0.402213930000000, 0.097786070000000 ] mass: 118.710000 - symbol: Sn # 35 coordinates: [ 0.097786070000000, 0.597786070000000, 0.902213930000000 ] mass: 118.710000 - symbol: Sn # 36 coordinates: [ 0.402213930000000, 0.402213930000000, 0.402213930000000 ] mass: 118.710000 - symbol: Sn # 37 coordinates: [ 0.097786070000000, 0.902213930000000, 0.402213930000000 ] mass: 118.710000 - symbol: Sn # 38 coordinates: [ 0.902213930000000, 0.097786070000000, 0.597786070000000 ] mass: 118.710000 - symbol: Sn # 39 coordinates: [ 0.402213930000000, 0.097786070000000, 0.902213930000000 ] mass: 118.710000 - symbol: Sn # 40 coordinates: [ 0.597786070000000, 0.597786070000000, 0.597786070000000 ] mass: 118.710000 - symbol: Se # 41 coordinates: [ 0.767341670000000, 0.175242920000000, 0.930162330000000 ] mass: 78.960000 - symbol: Se # 42 coordinates: [ 0.175242920000000, 0.930162330000000, 0.767341670000000 ] mass: 78.960000 - symbol: Se # 43 coordinates: [ 0.232658330000000, 0.824757080000000, 0.069837670000000 ] mass: 78.960000 - symbol: Se # 44 coordinates: [ 0.267341670000000, 0.175242920000000, 0.569837670000000 ] mass: 78.960000 - symbol: Se # 45 coordinates: [ 0.572905830000000, 0.427094170000000, 0.927094170000000 ] mass: 78.960000 - symbol: Se # 46 coordinates: [ 0.430162330000000, 0.767341670000000, 0.324757080000000 ] mass: 78.960000 - symbol: Se # 47 coordinates: [ 0.767341670000000, 0.324757080000000, 0.430162330000000 ] mass: 78.960000 - symbol: Se # 48 coordinates: [ 0.569837670000000, 0.232658330000000, 0.675242920000000 ] mass: 78.960000 - symbol: Se # 49 coordinates: [ 0.732658330000000, 0.675242920000000, 0.930162330000000 ] mass: 78.960000 - symbol: Se # 50 coordinates: [ 0.930162330000000, 0.767341670000000, 0.175242920000000 ] mass: 78.960000 - symbol: Se # 51 coordinates: [ 0.675242920000000, 0.569837670000000, 0.232658330000000 ] mass: 78.960000 - symbol: Se # 52 coordinates: [ 0.069837670000000, 0.232658330000000, 0.824757080000000 ] mass: 78.960000 - symbol: Se # 53 coordinates: [ 0.427094170000000, 0.572905830000000, 0.072905830000000 ] mass: 78.960000 - symbol: Se # 54 coordinates: [ 0.572905830000000, 0.072905830000000, 0.427094170000000 ] mass: 78.960000 - symbol: Se # 55 coordinates: [ 0.569837670000000, 0.267341670000000, 0.175242920000000 ] mass: 78.960000 - symbol: Se # 56 coordinates: [ 0.324757080000000, 0.069837670000000, 0.267341670000000 ] mass: 78.960000 - symbol: Se # 57 coordinates: [ 0.675242920000000, 0.930162330000000, 0.732658330000000 ] mass: 78.960000 - symbol: Se # 58 coordinates: [ 0.175242920000000, 0.569837670000000, 0.267341670000000 ] mass: 78.960000 - symbol: Se # 59 coordinates: [ 0.072905830000000, 0.427094170000000, 0.572905830000000 ] mass: 78.960000 - symbol: Se # 60 coordinates: [ 0.267341670000000, 0.324757080000000, 0.069837670000000 ] mass: 78.960000 - symbol: Se # 61 coordinates: [ 0.069837670000000, 0.267341670000000, 0.324757080000000 ] mass: 78.960000 - symbol: Se # 62 coordinates: [ 0.430162330000000, 0.732658330000000, 0.824757080000000 ] mass: 78.960000 - symbol: Se # 63 coordinates: [ 0.927094170000000, 0.572905830000000, 0.427094170000000 ] mass: 78.960000 - symbol: Se # 64 coordinates: [ 0.824757080000000, 0.430162330000000, 0.732658330000000 ] mass: 78.960000 - symbol: Se # 65 coordinates: [ 0.072905830000000, 0.072905830000000, 0.072905830000000 ] mass: 78.960000 - symbol: Se # 66 coordinates: [ 0.930162330000000, 0.732658330000000, 0.675242920000000 ] mass: 78.960000 - symbol: Se # 67 coordinates: [ 0.232658330000000, 0.675242920000000, 0.569837670000000 ] mass: 78.960000 - symbol: Se # 68 coordinates: [ 0.824757080000000, 0.069837670000000, 0.232658330000000 ] mass: 78.960000 - symbol: Se # 69 coordinates: [ 0.427094170000000, 0.927094170000000, 0.572905830000000 ] mass: 78.960000 - symbol: Se # 70 coordinates: [ 0.927094170000000, 0.927094170000000, 0.927094170000000 ] mass: 78.960000 - symbol: Se # 71 coordinates: [ 0.324757080000000, 0.430162330000000, 0.767341670000000 ] mass: 78.960000 - symbol: Se # 72 coordinates: [ 0.732658330000000, 0.824757080000000, 0.430162330000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.078810087346307, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.078810087346307, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.078810087346307 ] # c*unit_cell: lattice: - [ 12.688731020000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.688731020000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.688731020000001 ] # c points: - symbol: In # 1 coordinates: [ 0.225921180000000, 0.531853440000000, 0.069343070000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 2 coordinates: [ 0.430656930000000, 0.774078820000000, 0.031853440000000 ] mass: 114.818000 reduced_to: 2 - symbol: In # 3 coordinates: [ 0.774078820000000, 0.468146560000000, 0.930656930000000 ] mass: 114.818000 reduced_to: 3 - symbol: In # 4 coordinates: [ 0.930656930000000, 0.725921180000000, 0.968146560000000 ] mass: 114.818000 reduced_to: 4 - symbol: In # 5 coordinates: [ 0.774574510000000, 0.225425490000000, 0.725425490000000 ] mass: 114.818000 reduced_to: 5 - symbol: In # 6 coordinates: [ 0.725425490000000, 0.774574510000000, 0.225425490000000 ] mass: 114.818000 reduced_to: 6 - symbol: In # 7 coordinates: [ 0.725921180000000, 0.531853440000000, 0.430656930000000 ] mass: 114.818000 reduced_to: 7 - symbol: In # 8 coordinates: [ 0.031853440000000, 0.430656930000000, 0.774078820000000 ] mass: 114.818000 reduced_to: 8 - symbol: In # 9 coordinates: [ 0.569343070000000, 0.274078820000000, 0.468146560000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 10 coordinates: [ 0.468146560000000, 0.930656930000000, 0.774078820000000 ] mass: 114.818000 reduced_to: 10 - symbol: In # 11 coordinates: [ 0.274574510000000, 0.274574510000000, 0.274574510000000 ] mass: 114.818000 reduced_to: 11 - symbol: In # 12 coordinates: [ 0.069343070000000, 0.274078820000000, 0.031853440000000 ] mass: 114.818000 reduced_to: 12 - symbol: In # 13 coordinates: [ 0.069343070000000, 0.225921180000000, 0.531853440000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 14 coordinates: [ 0.274574510000000, 0.225425490000000, 0.774574510000000 ] mass: 114.818000 reduced_to: 14 - symbol: In # 15 coordinates: [ 0.274078820000000, 0.031853440000000, 0.069343070000000 ] mass: 114.818000 reduced_to: 15 - symbol: In # 16 coordinates: [ 0.274078820000000, 0.468146560000000, 0.569343070000000 ] mass: 114.818000 reduced_to: 16 - symbol: In # 17 coordinates: [ 0.468146560000000, 0.569343070000000, 0.274078820000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 18 coordinates: [ 0.725921180000000, 0.968146560000000, 0.930656930000000 ] mass: 114.818000 reduced_to: 18 - symbol: In # 19 coordinates: [ 0.225921180000000, 0.968146560000000, 0.569343070000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 20 coordinates: [ 0.225425490000000, 0.725425490000000, 0.774574510000000 ] mass: 114.818000 reduced_to: 20 - symbol: In # 21 coordinates: [ 0.774078820000000, 0.031853440000000, 0.430656930000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 22 coordinates: [ 0.225425490000000, 0.774574510000000, 0.274574510000000 ] mass: 114.818000 reduced_to: 22 - symbol: In # 23 coordinates: [ 0.774574510000000, 0.274574510000000, 0.225425490000000 ] mass: 114.818000 reduced_to: 23 - symbol: In # 24 coordinates: [ 0.725425490000000, 0.725425490000000, 0.725425490000000 ] mass: 114.818000 reduced_to: 24 - symbol: In # 25 coordinates: [ 0.569343070000000, 0.225921180000000, 0.968146560000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 26 coordinates: [ 0.930656930000000, 0.774078820000000, 0.468146560000000 ] mass: 114.818000 reduced_to: 26 - symbol: In # 27 coordinates: [ 0.968146560000000, 0.930656930000000, 0.725921180000000 ] mass: 114.818000 reduced_to: 27 - symbol: In # 28 coordinates: [ 0.531853440000000, 0.430656930000000, 0.725921180000000 ] mass: 114.818000 reduced_to: 28 - symbol: In # 29 coordinates: [ 0.031853440000000, 0.069343070000000, 0.274078820000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 30 coordinates: [ 0.968146560000000, 0.569343070000000, 0.225921180000000 ] mass: 114.818000 reduced_to: 30 - symbol: In # 31 coordinates: [ 0.531853440000000, 0.069343070000000, 0.225921180000000 ] mass: 114.818000 reduced_to: 31 - symbol: In # 32 coordinates: [ 0.430656930000000, 0.725921180000000, 0.531853440000000 ] mass: 114.818000 reduced_to: 32 - symbol: Sn # 33 coordinates: [ 0.597786070000000, 0.902213930000000, 0.097786070000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 34 coordinates: [ 0.902213930000000, 0.402213930000000, 0.097786070000000 ] mass: 118.710000 reduced_to: 34 - symbol: Sn # 35 coordinates: [ 0.097786070000000, 0.597786070000000, 0.902213930000000 ] mass: 118.710000 reduced_to: 35 - symbol: Sn # 36 coordinates: [ 0.402213930000000, 0.402213930000000, 0.402213930000000 ] mass: 118.710000 reduced_to: 36 - symbol: Sn # 37 coordinates: [ 0.097786070000000, 0.902213930000000, 0.402213930000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 38 coordinates: [ 0.902213930000000, 0.097786070000000, 0.597786070000000 ] mass: 118.710000 reduced_to: 38 - symbol: Sn # 39 coordinates: [ 0.402213930000000, 0.097786070000000, 0.902213930000000 ] mass: 118.710000 reduced_to: 39 - symbol: Sn # 40 coordinates: [ 0.597786070000000, 0.597786070000000, 0.597786070000000 ] mass: 118.710000 reduced_to: 40 - symbol: Se # 41 coordinates: [ 0.767341670000000, 0.175242920000000, 0.930162330000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.175242920000000, 0.930162330000000, 0.767341670000000 ] mass: 78.960000 reduced_to: 42 - symbol: Se # 43 coordinates: [ 0.232658330000000, 0.824757080000000, 0.069837670000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.267341670000000, 0.175242920000000, 0.569837670000000 ] mass: 78.960000 reduced_to: 44 - symbol: Se # 45 coordinates: [ 0.572905830000000, 0.427094170000000, 0.927094170000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.430162330000000, 0.767341670000000, 0.324757080000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 47 coordinates: [ 0.767341670000000, 0.324757080000000, 0.430162330000000 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 48 coordinates: [ 0.569837670000000, 0.232658330000000, 0.675242920000000 ] mass: 78.960000 reduced_to: 48 - symbol: Se # 49 coordinates: [ 0.732658330000000, 0.675242920000000, 0.930162330000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.930162330000000, 0.767341670000000, 0.175242920000000 ] mass: 78.960000 reduced_to: 50 - symbol: Se # 51 coordinates: [ 0.675242920000000, 0.569837670000000, 0.232658330000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 52 coordinates: [ 0.069837670000000, 0.232658330000000, 0.824757080000000 ] mass: 78.960000 reduced_to: 52 - symbol: Se # 53 coordinates: [ 0.427094170000000, 0.572905830000000, 0.072905830000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.572905830000000, 0.072905830000000, 0.427094170000000 ] mass: 78.960000 reduced_to: 54 - symbol: Se # 55 coordinates: [ 0.569837670000000, 0.267341670000000, 0.175242920000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.324757080000000, 0.069837670000000, 0.267341670000000 ] mass: 78.960000 reduced_to: 56 - symbol: Se # 57 coordinates: [ 0.675242920000000, 0.930162330000000, 0.732658330000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.175242920000000, 0.569837670000000, 0.267341670000000 ] mass: 78.960000 reduced_to: 58 - symbol: Se # 59 coordinates: [ 0.072905830000000, 0.427094170000000, 0.572905830000000 ] mass: 78.960000 reduced_to: 59 - symbol: Se # 60 coordinates: [ 0.267341670000000, 0.324757080000000, 0.069837670000000 ] mass: 78.960000 reduced_to: 60 - symbol: Se # 61 coordinates: [ 0.069837670000000, 0.267341670000000, 0.324757080000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.430162330000000, 0.732658330000000, 0.824757080000000 ] mass: 78.960000 reduced_to: 62 - symbol: Se # 63 coordinates: [ 0.927094170000000, 0.572905830000000, 0.427094170000000 ] mass: 78.960000 reduced_to: 63 - symbol: Se # 64 coordinates: [ 0.824757080000000, 0.430162330000000, 0.732658330000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 65 coordinates: [ 0.072905830000000, 0.072905830000000, 0.072905830000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.930162330000000, 0.732658330000000, 0.675242920000000 ] mass: 78.960000 reduced_to: 66 - symbol: Se # 67 coordinates: [ 0.232658330000000, 0.675242920000000, 0.569837670000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 68 coordinates: [ 0.824757080000000, 0.069837670000000, 0.232658330000000 ] mass: 78.960000 reduced_to: 68 - symbol: Se # 69 coordinates: [ 0.427094170000000, 0.927094170000000, 0.572905830000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.927094170000000, 0.927094170000000, 0.927094170000000 ] mass: 78.960000 reduced_to: 70 - symbol: Se # 71 coordinates: [ 0.324757080000000, 0.430162330000000, 0.767341670000000 ] mass: 78.960000 reduced_to: 71 - symbol: Se # 72 coordinates: [ 0.732658330000000, 0.824757080000000, 0.430162330000000 ] mass: 78.960000 reduced_to: 72supercell: lattice: - [ 12.688731020000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.688731020000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.688731020000001 ] # c points: - symbol: In # 1 coordinates: [ 0.225921180000000, 0.531853440000000, 0.069343070000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 2 coordinates: [ 0.430656930000000, 0.774078820000000, 0.031853440000000 ] mass: 114.818000 reduced_to: 2 - symbol: In # 3 coordinates: [ 0.774078820000000, 0.468146560000000, 0.930656930000000 ] mass: 114.818000 reduced_to: 3 - symbol: In # 4 coordinates: [ 0.930656930000000, 0.725921180000000, 0.968146560000000 ] mass: 114.818000 reduced_to: 4 - symbol: In # 5 coordinates: [ 0.774574510000000, 0.225425490000000, 0.725425490000000 ] mass: 114.818000 reduced_to: 5 - symbol: In # 6 coordinates: [ 0.725425490000000, 0.774574510000000, 0.225425490000000 ] mass: 114.818000 reduced_to: 6 - symbol: In # 7 coordinates: [ 0.725921180000000, 0.531853440000000, 0.430656930000000 ] mass: 114.818000 reduced_to: 7 - symbol: In # 8 coordinates: [ 0.031853440000000, 0.430656930000000, 0.774078820000000 ] mass: 114.818000 reduced_to: 8 - symbol: In # 9 coordinates: [ 0.569343070000000, 0.274078820000000, 0.468146560000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 10 coordinates: [ 0.468146560000000, 0.930656930000000, 0.774078820000000 ] mass: 114.818000 reduced_to: 10 - symbol: In # 11 coordinates: [ 0.274574510000000, 0.274574510000000, 0.274574510000000 ] mass: 114.818000 reduced_to: 11 - symbol: In # 12 coordinates: [ 0.069343070000000, 0.274078820000000, 0.031853440000000 ] mass: 114.818000 reduced_to: 12 - symbol: In # 13 coordinates: [ 0.069343070000000, 0.225921180000000, 0.531853440000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 14 coordinates: [ 0.274574510000000, 0.225425490000000, 0.774574510000000 ] mass: 114.818000 reduced_to: 14 - symbol: In # 15 coordinates: [ 0.274078820000000, 0.031853440000000, 0.069343070000000 ] mass: 114.818000 reduced_to: 15 - symbol: In # 16 coordinates: [ 0.274078820000000, 0.468146560000000, 0.569343070000000 ] mass: 114.818000 reduced_to: 16 - symbol: In # 17 coordinates: [ 0.468146560000000, 0.569343070000000, 0.274078820000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 18 coordinates: [ 0.725921180000000, 0.968146560000000, 0.930656930000000 ] mass: 114.818000 reduced_to: 18 - symbol: In # 19 coordinates: [ 0.225921180000000, 0.968146560000000, 0.569343070000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 20 coordinates: [ 0.225425490000000, 0.725425490000000, 0.774574510000000 ] mass: 114.818000 reduced_to: 20 - symbol: In # 21 coordinates: [ 0.774078820000000, 0.031853440000000, 0.430656930000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 22 coordinates: [ 0.225425490000000, 0.774574510000000, 0.274574510000000 ] mass: 114.818000 reduced_to: 22 - symbol: In # 23 coordinates: [ 0.774574510000000, 0.274574510000000, 0.225425490000000 ] mass: 114.818000 reduced_to: 23 - symbol: In # 24 coordinates: [ 0.725425490000000, 0.725425490000000, 0.725425490000000 ] mass: 114.818000 reduced_to: 24 - symbol: In # 25 coordinates: [ 0.569343070000000, 0.225921180000000, 0.968146560000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 26 coordinates: [ 0.930656930000000, 0.774078820000000, 0.468146560000000 ] mass: 114.818000 reduced_to: 26 - symbol: In # 27 coordinates: [ 0.968146560000000, 0.930656930000000, 0.725921180000000 ] mass: 114.818000 reduced_to: 27 - symbol: In # 28 coordinates: [ 0.531853440000000, 0.430656930000000, 0.725921180000000 ] mass: 114.818000 reduced_to: 28 - symbol: In # 29 coordinates: [ 0.031853440000000, 0.069343070000000, 0.274078820000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 30 coordinates: [ 0.968146560000000, 0.569343070000000, 0.225921180000000 ] mass: 114.818000 reduced_to: 30 - symbol: In # 31 coordinates: [ 0.531853440000000, 0.069343070000000, 0.225921180000000 ] mass: 114.818000 reduced_to: 31 - symbol: In # 32 coordinates: [ 0.430656930000000, 0.725921180000000, 0.531853440000000 ] mass: 114.818000 reduced_to: 32 - symbol: Sn # 33 coordinates: [ 0.597786070000000, 0.902213930000000, 0.097786070000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 34 coordinates: [ 0.902213930000000, 0.402213930000000, 0.097786070000000 ] mass: 118.710000 reduced_to: 34 - symbol: Sn # 35 coordinates: [ 0.097786070000000, 0.597786070000000, 0.902213930000000 ] mass: 118.710000 reduced_to: 35 - symbol: Sn # 36 coordinates: [ 0.402213930000000, 0.402213930000000, 0.402213930000000 ] mass: 118.710000 reduced_to: 36 - symbol: Sn # 37 coordinates: [ 0.097786070000000, 0.902213930000000, 0.402213930000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 38 coordinates: [ 0.902213930000000, 0.097786070000000, 0.597786070000000 ] mass: 118.710000 reduced_to: 38 - symbol: Sn # 39 coordinates: [ 0.402213930000000, 0.097786070000000, 0.902213930000000 ] mass: 118.710000 reduced_to: 39 - symbol: Sn # 40 coordinates: [ 0.597786070000000, 0.597786070000000, 0.597786070000000 ] mass: 118.710000 reduced_to: 40 - symbol: Se # 41 coordinates: [ 0.767341670000000, 0.175242920000000, 0.930162330000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.175242920000000, 0.930162330000000, 0.767341670000000 ] mass: 78.960000 reduced_to: 42 - symbol: Se # 43 coordinates: [ 0.232658330000000, 0.824757080000000, 0.069837670000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.267341670000000, 0.175242920000000, 0.569837670000000 ] mass: 78.960000 reduced_to: 44 - symbol: Se # 45 coordinates: [ 0.572905830000000, 0.427094170000000, 0.927094170000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.430162330000000, 0.767341670000000, 0.324757080000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 47 coordinates: [ 0.767341670000000, 0.324757080000000, 0.430162330000000 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 48 coordinates: [ 0.569837670000000, 0.232658330000000, 0.675242920000000 ] mass: 78.960000 reduced_to: 48 - symbol: Se # 49 coordinates: [ 0.732658330000000, 0.675242920000000, 0.930162330000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.930162330000000, 0.767341670000000, 0.175242920000000 ] mass: 78.960000 reduced_to: 50 - symbol: Se # 51 coordinates: [ 0.675242920000000, 0.569837670000000, 0.232658330000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 52 coordinates: [ 0.069837670000000, 0.232658330000000, 0.824757080000000 ] mass: 78.960000 reduced_to: 52 - symbol: Se # 53 coordinates: [ 0.427094170000000, 0.572905830000000, 0.072905830000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.572905830000000, 0.072905830000000, 0.427094170000000 ] mass: 78.960000 reduced_to: 54 - symbol: Se # 55 coordinates: [ 0.569837670000000, 0.267341670000000, 0.175242920000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.324757080000000, 0.069837670000000, 0.267341670000000 ] mass: 78.960000 reduced_to: 56 - symbol: Se # 57 coordinates: [ 0.675242920000000, 0.930162330000000, 0.732658330000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.175242920000000, 0.569837670000000, 0.267341670000000 ] mass: 78.960000 reduced_to: 58 - symbol: Se # 59 coordinates: [ 0.072905830000000, 0.427094170000000, 0.572905830000000 ] mass: 78.960000 reduced_to: 59 - symbol: Se # 60 coordinates: [ 0.267341670000000, 0.324757080000000, 0.069837670000000 ] mass: 78.960000 reduced_to: 60 - symbol: Se # 61 coordinates: [ 0.069837670000000, 0.267341670000000, 0.324757080000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.430162330000000, 0.732658330000000, 0.824757080000000 ] mass: 78.960000 reduced_to: 62 - symbol: Se # 63 coordinates: [ 0.927094170000000, 0.572905830000000, 0.427094170000000 ] mass: 78.960000 reduced_to: 63 - symbol: Se # 64 coordinates: [ 0.824757080000000, 0.430162330000000, 0.732658330000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 65 coordinates: [ 0.072905830000000, 0.072905830000000, 0.072905830000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.930162330000000, 0.732658330000000, 0.675242920000000 ] mass: 78.960000 reduced_to: 66 - symbol: Se # 67 coordinates: [ 0.232658330000000, 0.675242920000000, 0.569837670000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 68 coordinates: [ 0.824757080000000, 0.069837670000000, 0.232658330000000 ] mass: 78.960000 reduced_to: 68 - symbol: Se # 69 coordinates: [ 0.427094170000000, 0.927094170000000, 0.572905830000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.927094170000000, 0.927094170000000, 0.927094170000000 ] mass: 78.960000 reduced_to: 70 - symbol: Se # 71 coordinates: [ 0.324757080000000, 0.430162330000000, 0.767341670000000 ] mass: 78.960000 reduced_to: 71 - symbol: Se # 72 coordinates: [ 0.732658330000000, 0.824757080000000, 0.430162330000000 ] mass: 78.960000 reduced_to: 72displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0863183000000000, 0.0063102400000000, -0.0135405700000000 ] - [ -0.0013019500000000, 0.0074327900000000, -0.0027745500000000 ] - [ 0.0006634800000000, -0.0001939600000000, -0.0000424100000000 ] - [ 0.0010108500000000, -0.0003723500000000, 0.0001926200000000 ] - [ 0.0002355300000000, 0.0002086300000000, -0.0002077900000000 ] - [ 0.0009338700000000, 0.0005235700000000, 0.0001299600000000 ] - [ 0.0006571900000000, -0.0001669200000000, 0.0005286400000000 ] - [ 0.0006926200000000, 0.0010706300000000, 0.0003723400000000 ] - [ 0.0006654900000000, -0.0001775700000000, -0.0001330800000000 ] - [ 0.0001012300000000, 0.0001436800000000, -0.0002109300000000 ] - [ -0.0000778000000000, -0.0001842600000000, 0.0005208600000000 ] - [ -0.0009109500000000, 0.0025142400000000, -0.0001177400000000 ] - [ 0.0001757900000000, 0.0004714900000000, 0.0000823200000000 ] - [ -0.0003645600000000, -0.0002423500000000, -0.0001018200000000 ] - [ 0.0000964600000000, -0.0001451200000000, 0.0001372800000000 ] - [ -0.0010970600000000, 0.0009926900000000, -0.0002015300000000 ] - [ 0.0025494300000000, 0.0004065600000000, 0.0074349700000000 ] - [ 0.0005621300000000, -0.0000590500000000, -0.0007662900000000 ] - [ -0.0003643300000000, -0.0001307200000000, 0.0005787100000000 ] - [ -0.0029805300000000, -0.0011435100000000, -0.0000139400000000 ] - [ 0.0000499700000000, 0.0000227100000000, -0.0001739900000000 ] - [ -0.0019897400000000, -0.0028367800000000, 0.0010289900000000 ] - [ 0.0004685000000000, 0.0003023900000000, -0.0005237100000000 ] - [ 0.0003318000000000, 0.0000526800000000, -0.0001229900000000 ] - [ 0.0001640000000000, -0.0001270000000000, 0.0001051000000000 ] - [ 0.0000090600000000, -0.0002106000000000, 0.0000672600000000 ] - [ 0.0003055400000000, -0.0003026600000000, 0.0001774600000000 ] - [ -0.0000998000000000, -0.0001948700000000, -0.0001275200000000 ] - [ 0.0001293900000000, 0.0001004500000000, 0.0003303600000000 ] - [ 0.0040295300000000, -0.0007127300000000, -0.0024995600000000 ] - [ -0.0005073100000000, 0.0004978300000000, 0.0004719500000000 ] - [ -0.0009651400000000, -0.0003313600000000, 0.0005866000000000 ] - [ 0.0007234600000000, -0.0005218900000000, 0.0005472100000000 ] - [ 0.0002435300000000, 0.0002630400000000, 0.0004286900000000 ] - [ 0.0192993900000000, -0.0089551900000000, 0.0223515300000000 ] - [ -0.0006207300000000, -0.0005341400000000, -0.0001697600000000 ] - [ 0.0002539300000000, 0.0001316300000000, -0.0002140100000000 ] - [ 0.0000203400000000, -0.0000532200000000, 0.0000629000000000 ] - [ -0.0000632900000000, 0.0000674900000000, -0.0000699000000000 ] - [ 0.0000107100000000, 0.0001183200000000, 0.0000127600000000 ] - [ -0.0002885900000000, -0.0001905900000000, -0.0001146200000000 ] - [ 0.0001303400000000, 0.0010267400000000, -0.0006486700000000 ] - [ 0.0009773100000000, -0.0003754600000000, -0.0001726700000000 ] - [ 0.0002457700000000, 0.0003085300000000, 0.0002321200000000 ] - [ -0.0002893900000000, 0.0000141700000000, -0.0000511100000000 ] - [ 0.0005799500000000, -0.0003641000000000, -0.0017491900000000 ] - [ -0.0002145100000000, 0.0001774900000000, -0.0001707100000000 ] - [ 0.0000159400000000, 0.0000712600000000, -0.0000308200000000 ] - [ -0.0006264000000000, -0.0000299800000000, -0.0003811500000000 ] - [ -0.0012490300000000, 0.0003258100000000, 0.0002965200000000 ] - [ -0.0012211300000000, 0.0002180400000000, -0.0010876900000000 ] - [ 0.0006739300000000, -0.0005379800000000, 0.0001345200000000 ] - [ 0.0559528600000000, 0.0065583700000000, -0.0013674100000000 ] - [ -0.0007375300000000, -0.0006392100000000, 0.0003795900000000 ] - [ 0.0000076700000000, -0.0003175400000000, -0.0000999700000000 ] - [ 0.0001063800000000, 0.0002645700000000, 0.0000495200000000 ] - [ -0.0001724700000000, -0.0002756300000000, 0.0001020100000000 ] - [ 0.0036873200000000, 0.0007257100000000, -0.0079700700000000 ] - [ -0.0001729200000000, 0.0000894900000000, -0.0013134500000000 ] - [ 0.0038326200000000, -0.0104109300000000, 0.0005442600000000 ] - [ 0.0004660400000000, -0.0000768400000000, -0.0002640100000000 ] - [ 0.0006341500000000, -0.0003910000000000, 0.0009417900000000 ] - [ 0.0003498900000000, -0.0005647900000000, 0.0006565500000000 ] - [ -0.0007578600000000, -0.0006421500000000, -0.0001350200000000 ] - [ 0.0002794800000000, -0.0001241300000000, -0.0009035100000000 ] - [ -0.0006653500000000, 0.0000118300000000, -0.0001034200000000 ] - [ 0.0011710700000000, -0.0001157000000000, -0.0007869600000000 ] - [ -0.0002785100000000, 0.0000858400000000, 0.0000013100000000 ] - [ 0.0008443000000000, 0.0003627600000000, -0.0006103100000000 ] - [ 0.0000576700000000, 0.0009753300000000, 0.0007362000000000 ] - [ 0.0002360700000000, -0.0001812800000000, 0.0001906800000000 ] - [ -0.0002968100000000, -0.0000134700000000, -0.0004407200000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0846722400000000, -0.0070076100000000, 0.0142824500000000 ] - [ 0.0009594100000000, -0.0078129700000000, 0.0028726700000000 ] - [ -0.0010728300000000, 0.0000917200000000, -0.0003141300000000 ] - [ -0.0013727100000000, 0.0007830400000000, -0.0003170500000000 ] - [ -0.0002378300000000, -0.0002077400000000, 0.0002078100000000 ] - [ -0.0009362400000000, -0.0005277700000000, -0.0001276100000000 ] - [ -0.0002535500000000, 0.0002791100000000, -0.0008815400000000 ] - [ -0.0005893900000000, -0.0014169200000000, -0.0007827600000000 ] - [ -0.0003145000000000, -0.0002280200000000, 0.0000255300000000 ] - [ -0.0002119400000000, -0.0004900100000000, -0.0001939900000000 ] - [ 0.0000723100000000, 0.0001874600000000, -0.0005410900000000 ] - [ 0.0012775300000000, -0.0029241500000000, 0.0002246100000000 ] - [ 0.0001729900000000, -0.0000651200000000, 0.0000252700000000 ] - [ 0.0003658400000000, 0.0002421500000000, 0.0001050600000000 ] - [ -0.0005002000000000, 0.0002601800000000, 0.0002150700000000 ] - [ 0.0006893100000000, -0.0011007900000000, 0.0005498600000000 ] - [ -0.0026274300000000, -0.0000521000000000, -0.0078108300000000 ] - [ -0.0001551800000000, -0.0000510400000000, 0.0004121100000000 ] - [ 0.0007674600000000, 0.0000215100000000, -0.0002291000000000 ] - [ 0.0029809600000000, 0.0011469000000000, 0.0000119500000000 ] - [ -0.0004585300000000, 0.0000865900000000, -0.0001752400000000 ] - [ 0.0019781700000000, 0.0028238500000000, -0.0010336400000000 ] - [ -0.0004739600000000, -0.0003069900000000, 0.0005322700000000 ] - [ -0.0003301300000000, -0.0000519600000000, 0.0001240000000000 ] - [ 0.0001828400000000, 0.0005310300000000, -0.0002173100000000 ] - [ -0.0003624300000000, -0.0001933900000000, -0.0001747000000000 ] - [ -0.0004175000000000, -0.0000501600000000, 0.0002286200000000 ] - [ 0.0002070200000000, -0.0001566300000000, 0.0005307500000000 ] - [ -0.0000189100000000, 0.0002533200000000, -0.0007344200000000 ] - [ -0.0041636300000000, 0.0010808000000000, 0.0029402200000000 ] - [ 0.0006107300000000, -0.0001476300000000, -0.0000650100000000 ] - [ 0.0006121200000000, 0.0007344900000000, -0.0004739500000000 ] - [ -0.0007246300000000, 0.0005269500000000, -0.0005459300000000 ] - [ -0.0002462800000000, -0.0002615400000000, -0.0004375000000000 ] - [ -0.0194348200000000, 0.0091091600000000, -0.0227699900000000 ] - [ 0.0006172700000000, 0.0005337100000000, 0.0001731000000000 ] - [ -0.0002628100000000, -0.0001227900000000, 0.0002192700000000 ] - [ -0.0000149900000000, 0.0000466500000000, -0.0000677900000000 ] - [ 0.0000612500000000, -0.0000686200000000, 0.0000747000000000 ] - [ -0.0000195100000000, -0.0001261700000000, -0.0000178700000000 ] - [ 0.0002614200000000, 0.0000498800000000, -0.0004229700000000 ] - [ -0.0002742500000000, -0.0015626900000000, 0.0006254800000000 ] - [ -0.0009529100000000, 0.0005151500000000, 0.0007129600000000 ] - [ -0.0002731200000000, -0.0004480900000000, 0.0003062600000000 ] - [ -0.0008710000000000, 0.0011415600000000, 0.0012096400000000 ] - [ -0.0011200900000000, 0.0003365200000000, 0.0018765800000000 ] - [ 0.0001887500000000, -0.0000362600000000, -0.0003704400000000 ] - [ 0.0005200900000000, -0.0000477100000000, -0.0001118700000000 ] - [ 0.0006452200000000, -0.0001118500000000, -0.0001563300000000 ] - [ 0.0007091000000000, -0.0003533000000000, -0.0004401600000000 ] - [ 0.0010847900000000, 0.0003199900000000, 0.0011217900000000 ] - [ -0.0001396300000000, 0.0005644400000000, 0.0000107200000000 ] - [ -0.0525034400000000, -0.0071506800000000, 0.0002717500000000 ] - [ -0.0004199200000000, -0.0005162600000000, 0.0007756600000000 ] - [ 0.0005333700000000, 0.0002975600000000, -0.0000421100000000 ] - [ 0.0000366200000000, 0.0002692600000000, -0.0000721500000000 ] - [ 0.0000290700000000, -0.0002637500000000, -0.0000753400000000 ] - [ -0.0037356400000000, -0.0001898400000000, 0.0078990400000000 ] - [ -0.0009837400000000, 0.0010654200000000, 0.0001560300000000 ] - [ -0.0039289400000000, 0.0106039300000000, 0.0000029700000000 ] - [ 0.0000696200000000, 0.0000521600000000, 0.0004066500000000 ] - [ -0.0011783300000000, 0.0004038100000000, -0.0007944000000000 ] - [ 0.0008046700000000, -0.0005947700000000, 0.0004955200000000 ] - [ 0.0008926300000000, 0.0001013600000000, 0.0001618700000000 ] - [ -0.0014413000000000, -0.0010287000000000, -0.0002519700000000 ] - [ 0.0001249000000000, 0.0000131400000000, -0.0000431000000000 ] - [ -0.0011476400000000, -0.0000281800000000, 0.0013249300000000 ] - [ 0.0004161900000000, 0.0004555100000000, 0.0000214700000000 ] - [ 0.0003090500000000, 0.0007908200000000, -0.0005466900000000 ] - [ 0.0010935600000000, 0.0001840400000000, 0.0004196900000000 ] - [ -0.0000963000000000, -0.0003562000000000, -0.0002158800000000 ] - [ 0.0003196900000000, 0.0001552000000000, -0.0000994400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0067111000000000, -0.0530941100000000, 0.0039568800000000 ] - [ 0.0031721100000000, 0.0023789000000000, -0.0009063400000000 ] - [ -0.0003460700000000, -0.0000409700000000, 0.0006578300000000 ] - [ -0.0005837200000000, 0.0008428100000000, -0.0004609800000000 ] - [ 0.0000875000000000, -0.0006650700000000, 0.0000527900000000 ] - [ -0.0002256300000000, 0.0001577600000000, 0.0000625800000000 ] - [ -0.0000191700000000, -0.0004067400000000, 0.0000071300000000 ] - [ 0.0004555900000000, -0.0027816800000000, 0.0000492900000000 ] - [ 0.0001498000000000, 0.0001573600000000, -0.0001611000000000 ] - [ 0.0000426000000000, 0.0005493600000000, -0.0000825200000000 ] - [ -0.0005624400000000, 0.0023692900000000, -0.0078653200000000 ] - [ 0.0077377200000000, 0.0038724400000000, 0.0024753200000000 ] - [ -0.0000380200000000, -0.0003560200000000, -0.0006101300000000 ] - [ -0.0001958100000000, 0.0001854100000000, 0.0010163300000000 ] - [ 0.0000036600000000, 0.0053620100000000, 0.0004969400000000 ] - [ 0.0008419100000000, -0.0001935700000000, 0.0006526900000000 ] - [ 0.0008967700000000, -0.0001220200000000, 0.0026069300000000 ] - [ 0.0002071000000000, -0.0000654300000000, -0.0003636000000000 ] - [ 0.0002800700000000, 0.0000828900000000, 0.0000998500000000 ] - [ -0.0003276200000000, 0.0006552200000000, -0.0008102000000000 ] - [ -0.0001722100000000, 0.0003091100000000, -0.0002209700000000 ] - [ -0.0002640400000000, 0.0024620100000000, 0.0035970100000000 ] - [ -0.0002098400000000, 0.0003022900000000, -0.0002736600000000 ] - [ -0.0000016900000000, 0.0002480400000000, -0.0000734400000000 ] - [ -0.0004623800000000, 0.0000491100000000, 0.0005216000000000 ] - [ -0.0000809200000000, -0.0000486200000000, 0.0000428000000000 ] - [ -0.0001609200000000, -0.0000578800000000, 0.0002821800000000 ] - [ -0.0005203300000000, -0.0001666400000000, 0.0000405700000000 ] - [ 0.0003855300000000, 0.0005397400000000, -0.0007324800000000 ] - [ -0.0024709500000000, -0.0002480800000000, 0.0000318200000000 ] - [ -0.0006106600000000, 0.0004232100000000, 0.0002308600000000 ] - [ -0.0002332700000000, 0.0002767200000000, 0.0003861300000000 ] - [ 0.0000782300000000, 0.0003987000000000, 0.0001011200000000 ] - [ 0.0002628500000000, -0.0012145400000000, -0.0005991100000000 ] - [ -0.0087281900000000, 0.0060447000000000, -0.0112745900000000 ] - [ -0.0004662200000000, -0.0009496000000000, 0.0001010700000000 ] - [ -0.0000280000000000, 0.0003512500000000, -0.0000851400000000 ] - [ 0.0001347600000000, 0.0000923000000000, 0.0000671600000000 ] - [ -0.0003047200000000, -0.0001133800000000, 0.0001019300000000 ] - [ 0.0001101000000000, -0.0000061200000000, 0.0000540700000000 ] - [ 0.0000558000000000, 0.0001280400000000, -0.0002561100000000 ] - [ 0.0000368100000000, -0.0002945000000000, 0.0000123900000000 ] - [ -0.0009483900000000, -0.0029481600000000, 0.0002220300000000 ] - [ -0.0000577400000000, -0.0000341600000000, 0.0001340800000000 ] - [ -0.0003871200000000, 0.0007468700000000, 0.0006283400000000 ] - [ -0.0005887700000000, -0.0000908900000000, -0.0007310300000000 ] - [ -0.0000041600000000, 0.0002431800000000, -0.0000296500000000 ] - [ 0.0004302700000000, 0.0002239500000000, 0.0002566300000000 ] - [ 0.0001926800000000, 0.0000206100000000, -0.0003414900000000 ] - [ 0.0001782200000000, 0.0000497400000000, -0.0001515000000000 ] - [ -0.0005805200000000, 0.0002740700000000, -0.0005137600000000 ] - [ -0.0003679400000000, 0.0005182300000000, -0.0009647400000000 ] - [ 0.0073877500000000, 0.0005076300000000, -0.0025792800000000 ] - [ -0.0005431000000000, -0.0005454900000000, 0.0006596800000000 ] - [ 0.0004633100000000, -0.0001081600000000, -0.0000776100000000 ] - [ 0.0006719900000000, -0.0016693100000000, 0.0005303100000000 ] - [ 0.0000955900000000, -0.0005144200000000, -0.0000637100000000 ] - [ -0.0003537400000000, 0.0032963700000000, 0.0055125300000000 ] - [ -0.0008027200000000, 0.0014234300000000, 0.0002756700000000 ] - [ -0.0101033300000000, 0.0344204100000000, 0.0024438500000000 ] - [ -0.0001898000000000, -0.0003258100000000, 0.0016482600000000 ] - [ -0.0006549100000000, -0.0007351100000000, 0.0003742800000000 ] - [ 0.0008418900000000, -0.0006315900000000, 0.0003310800000000 ] - [ 0.0009627700000000, 0.0005573000000000, 0.0002286900000000 ] - [ -0.0012168500000000, -0.0026200700000000, 0.0000734800000000 ] - [ -0.0003323200000000, -0.0002300600000000, -0.0002204600000000 ] - [ -0.0000813000000000, 0.0001338800000000, 0.0003663800000000 ] - [ 0.0000162400000000, 0.0002051200000000, 0.0000648200000000 ] - [ 0.0005725600000000, 0.0002280700000000, -0.0008583500000000 ] - [ 0.0005199200000000, 0.0005408800000000, 0.0005765600000000 ] - [ 0.0002272200000000, -0.0002035000000000, -0.0003541300000000 ] - [ 0.0000151100000000, -0.0001466700000000, -0.0003704900000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0066429500000000, 0.0554799200000000, -0.0035297100000000 ] - [ -0.0034679100000000, -0.0027982300000000, 0.0010091800000000 ] - [ -0.0000600200000000, -0.0000700900000000, -0.0010107500000000 ] - [ 0.0002281700000000, -0.0004403900000000, 0.0003452100000000 ] - [ -0.0000872500000000, 0.0006619300000000, -0.0000532900000000 ] - [ 0.0002248500000000, -0.0001640200000000, -0.0000619600000000 ] - [ 0.0004273700000000, 0.0005169300000000, -0.0003600800000000 ] - [ -0.0003493100000000, 0.0024303500000000, -0.0004601600000000 ] - [ 0.0002007000000000, -0.0005672400000000, 0.0000509100000000 ] - [ -0.0001530800000000, -0.0009024100000000, -0.0003243900000000 ] - [ 0.0005685700000000, -0.0023979100000000, 0.0078878300000000 ] - [ -0.0074285500000000, -0.0043227200000000, -0.0023820500000000 ] - [ 0.0003893700000000, 0.0007600500000000, 0.0007221200000000 ] - [ 0.0001981900000000, -0.0001897500000000, -0.0010176600000000 ] - [ -0.0004005800000000, -0.0051907000000000, -0.0001461900000000 ] - [ -0.0012506500000000, 0.0000829100000000, -0.0003070900000000 ] - [ -0.0010173500000000, 0.0004700000000000, -0.0030386000000000 ] - [ 0.0001997400000000, -0.0000469900000000, 0.0000108100000000 ] - [ 0.0001284900000000, -0.0001956700000000, 0.0002508000000000 ] - [ 0.0003253600000000, -0.0006595000000000, 0.0008007300000000 ] - [ -0.0002349100000000, -0.0002028200000000, -0.0001298500000000 ] - [ 0.0002615400000000, -0.0024711800000000, -0.0035449700000000 ] - [ 0.0002110700000000, -0.0003033300000000, 0.0002717500000000 ] - [ 0.0000028200000000, -0.0002503000000000, 0.0000731600000000 ] - [ 0.0008143700000000, 0.0003542000000000, -0.0006281400000000 ] - [ -0.0002711700000000, -0.0003632800000000, -0.0001533200000000 ] - [ 0.0000515700000000, -0.0002977800000000, 0.0001243800000000 ] - [ 0.0006300200000000, -0.0001853300000000, 0.0003632400000000 ] - [ -0.0002782400000000, -0.0001922800000000, 0.0003289400000000 ] - [ 0.0023869600000000, 0.0005932300000000, 0.0003738100000000 ] - [ 0.0007218700000000, -0.0000758900000000, 0.0001736100000000 ] - [ -0.0001200600000000, 0.0001268300000000, -0.0002782900000000 ] - [ -0.0000816700000000, -0.0003943900000000, -0.0001009400000000 ] - [ -0.0002662300000000, 0.0012219500000000, 0.0006068600000000 ] - [ 0.0087214700000000, -0.0061459200000000, 0.0112752700000000 ] - [ 0.0004723400000000, 0.0009567100000000, -0.0001013900000000 ] - [ 0.0000255300000000, -0.0003491500000000, 0.0000845500000000 ] - [ -0.0001345600000000, -0.0000964900000000, -0.0000676300000000 ] - [ 0.0003064700000000, 0.0001057600000000, -0.0001043900000000 ] - [ -0.0001122300000000, 0.0000013400000000, -0.0000559700000000 ] - [ -0.0000822900000000, -0.0002730700000000, -0.0002838100000000 ] - [ -0.0001782700000000, -0.0002425700000000, -0.0000390700000000 ] - [ 0.0009437300000000, 0.0030486000000000, 0.0003088500000000 ] - [ 0.0000328200000000, -0.0001096200000000, 0.0004045900000000 ] - [ -0.0007759500000000, 0.0004097200000000, 0.0005341100000000 ] - [ 0.0000498300000000, 0.0000684300000000, 0.0008708300000000 ] - [ -0.0000218000000000, -0.0001047300000000, -0.0005095400000000 ] - [ 0.0001073200000000, -0.0002038500000000, -0.0003956500000000 ] - [ -0.0001697500000000, -0.0001650500000000, -0.0001968200000000 ] - [ -0.0007187200000000, -0.0000743200000000, 0.0000079200000000 ] - [ 0.0004457900000000, 0.0002613800000000, 0.0005447400000000 ] - [ 0.0009098200000000, -0.0004939900000000, 0.0011133900000000 ] - [ -0.0063235900000000, -0.0017470500000000, 0.0014313800000000 ] - [ -0.0006123200000000, -0.0006130700000000, 0.0004960200000000 ] - [ 0.0000738400000000, 0.0000829100000000, -0.0000643700000000 ] - [ -0.0005302800000000, 0.0021851700000000, -0.0005536200000000 ] - [ -0.0002355100000000, -0.0000271000000000, 0.0000891200000000 ] - [ 0.0002308200000000, -0.0028210400000000, -0.0056313300000000 ] - [ -0.0003526600000000, -0.0002713800000000, -0.0014347900000000 ] - [ 0.0105127100000000, -0.0360755300000000, -0.0018880500000000 ] - [ 0.0007292100000000, 0.0003034700000000, -0.0015160500000000 ] - [ 0.0001138100000000, 0.0007573700000000, -0.0002301300000000 ] - [ 0.0003102300000000, -0.0005261800000000, 0.0008263700000000 ] - [ -0.0008244900000000, -0.0010989900000000, -0.0002042000000000 ] - [ 0.0000600100000000, 0.0014514600000000, -0.0012278800000000 ] - [ -0.0002058100000000, 0.0002525900000000, 0.0000770700000000 ] - [ 0.0001082200000000, -0.0002795800000000, 0.0001723400000000 ] - [ 0.0001253600000000, 0.0003306900000000, -0.0000396400000000 ] - [ 0.0005815500000000, 0.0009249700000000, -0.0002979800000000 ] - [ 0.0006333100000000, 0.0006152700000000, 0.0005779400000000 ] - [ -0.0000873900000000, -0.0003397700000000, 0.0003304300000000 ] - [ 0.0000103200000000, 0.0002864900000000, -0.0001685200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0129431300000000, 0.0033585100000000, -0.0829083600000000 ] - [ -0.0004054400000000, -0.0004384500000000, -0.0002383000000000 ] - [ -0.0000680400000000, 0.0007799000000000, -0.0005339400000000 ] - [ 0.0010449900000000, -0.0010397400000000, -0.0026671800000000 ] - [ 0.0000233200000000, 0.0003888700000000, -0.0000190500000000 ] - [ -0.0002410300000000, -0.0002549800000000, 0.0002053000000000 ] - [ -0.0005011300000000, -0.0001293400000000, -0.0008052700000000 ] - [ 0.0004555000000000, 0.0010525700000000, 0.0009824200000000 ] - [ 0.0003168200000000, -0.0003306300000000, 0.0000644000000000 ] - [ 0.0000402400000000, -0.0005617800000000, -0.0000174800000000 ] - [ 0.0006515700000000, -0.0024921900000000, -0.0013664900000000 ] - [ 0.0003344400000000, 0.0006985000000000, -0.0003622600000000 ] - [ 0.0001637800000000, 0.0005272900000000, 0.0003030100000000 ] - [ -0.0000856100000000, 0.0005682100000000, -0.0000697400000000 ] - [ -0.0001656500000000, 0.0003788100000000, 0.0007888800000000 ] - [ 0.0001664200000000, -0.0005301700000000, 0.0013376900000000 ] - [ 0.0032749400000000, 0.0004074600000000, -0.0013310300000000 ] - [ 0.0007923900000000, -0.0002419100000000, -0.0002262800000000 ] - [ 0.0006080900000000, 0.0000196900000000, 0.0007533800000000 ] - [ -0.0008661000000000, -0.0010765300000000, 0.0018011900000000 ] - [ -0.0002031100000000, 0.0001000400000000, -0.0000469500000000 ] - [ 0.0026895100000000, 0.0074761800000000, 0.0000861700000000 ] - [ -0.0000932100000000, 0.0001747400000000, 0.0001086900000000 ] - [ 0.0000887600000000, -0.0000818200000000, 0.0004770700000000 ] - [ 0.0002067900000000, 0.0002217700000000, -0.0000456900000000 ] - [ -0.0005644900000000, 0.0001130600000000, 0.0006733200000000 ] - [ -0.0000302500000000, -0.0003171100000000, 0.0006929200000000 ] - [ -0.0005781500000000, -0.0002077500000000, 0.0001938800000000 ] - [ 0.0001105100000000, 0.0003203900000000, -0.0009950100000000 ] - [ -0.0076559800000000, 0.0003273600000000, -0.0008940200000000 ] - [ -0.0001589000000000, 0.0001652800000000, 0.0002040000000000 ] - [ -0.0003211800000000, 0.0001260600000000, 0.0004201900000000 ] - [ 0.0000815500000000, 0.0000919000000000, -0.0001849600000000 ] - [ 0.0004843000000000, -0.0006639000000000, -0.0004499600000000 ] - [ 0.0216299700000000, -0.0112790300000000, 0.0305509800000000 ] - [ -0.0001154100000000, -0.0000278500000000, 0.0003496300000000 ] - [ -0.0006093800000000, -0.0003976100000000, 0.0004380900000000 ] - [ 0.0000345200000000, -0.0000647800000000, 0.0000516500000000 ] - [ 0.0000239100000000, -0.0000428200000000, -0.0001622300000000 ] - [ 0.0002208900000000, 0.0000527000000000, 0.0001938000000000 ] - [ -0.0002128600000000, 0.0002606000000000, -0.0002651400000000 ] - [ -0.0000463900000000, 0.0004220000000000, -0.0007214500000000 ] - [ -0.0003238500000000, -0.0005817500000000, 0.0006860300000000 ] - [ -0.0000709800000000, -0.0003706500000000, 0.0000135700000000 ] - [ -0.0005766000000000, 0.0008106600000000, 0.0007434900000000 ] - [ -0.0012165500000000, -0.0002755800000000, -0.0001452500000000 ] - [ -0.0001028600000000, 0.0001198200000000, -0.0001371400000000 ] - [ 0.0002433700000000, -0.0000670900000000, -0.0002529500000000 ] - [ -0.0016739900000000, -0.0000623800000000, -0.0003600500000000 ] - [ 0.0006125400000000, -0.0002314500000000, 0.0008083700000000 ] - [ 0.0006166800000000, 0.0002462500000000, 0.0009390000000000 ] - [ 0.0003543500000000, -0.0005812000000000, 0.0001705100000000 ] - [ 0.0013198500000000, -0.0014520300000000, 0.0021372800000000 ] - [ -0.0006024700000000, -0.0004294900000000, 0.0006323000000000 ] - [ 0.0003942900000000, -0.0000071700000000, -0.0000240800000000 ] - [ 0.0002803700000000, -0.0002592100000000, 0.0005536500000000 ] - [ -0.0001491100000000, -0.0001079100000000, -0.0000044700000000 ] - [ -0.0091296300000000, 0.0046406400000000, 0.0480789000000000 ] - [ -0.0004447300000000, 0.0000112700000000, -0.0013087100000000 ] - [ 0.0003464800000000, 0.0004003800000000, 0.0042875800000000 ] - [ 0.0001491000000000, -0.0001129500000000, 0.0001900500000000 ] - [ 0.0002318500000000, 0.0005278700000000, 0.0000846200000000 ] - [ 0.0024336700000000, -0.0004920500000000, 0.0003004500000000 ] - [ -0.0006905500000000, -0.0009188700000000, -0.0001024200000000 ] - [ -0.0005870600000000, -0.0007771900000000, -0.0005122000000000 ] - [ -0.0001292900000000, -0.0000160100000000, -0.0008083900000000 ] - [ 0.0004275400000000, -0.0001152500000000, -0.0008451400000000 ] - [ 0.0002640500000000, 0.0001881800000000, 0.0000234000000000 ] - [ 0.0005365300000000, 0.0005795000000000, -0.0006996700000000 ] - [ -0.0003648900000000, 0.0017305100000000, 0.0004321000000000 ] - [ 0.0002536200000000, -0.0003005800000000, -0.0009101500000000 ] - [ 0.0000204800000000, 0.0000502400000000, -0.0003365500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0148524400000000, -0.0041263100000000, 0.0821388200000000 ] - [ 0.0000543400000000, 0.0000210900000000, 0.0003541100000000 ] - [ -0.0003386100000000, -0.0008893000000000, 0.0001792700000000 ] - [ -0.0013986400000000, 0.0014480900000000, 0.0025442500000000 ] - [ -0.0000216000000000, -0.0003870300000000, 0.0000181100000000 ] - [ 0.0002380500000000, 0.0002542400000000, -0.0002040700000000 ] - [ 0.0009097600000000, 0.0002386700000000, 0.0004529500000000 ] - [ -0.0003549700000000, -0.0013917400000000, -0.0014026700000000 ] - [ 0.0000382300000000, -0.0000776400000000, -0.0001763800000000 ] - [ -0.0001503100000000, 0.0002125000000000, -0.0003913900000000 ] - [ -0.0006539000000000, 0.0024738800000000, 0.0013623600000000 ] - [ 0.0000281500000000, -0.0010942200000000, 0.0004790600000000 ] - [ 0.0001861400000000, -0.0001182900000000, -0.0001956900000000 ] - [ 0.0000828400000000, -0.0005791400000000, 0.0000719200000000 ] - [ -0.0002423400000000, -0.0002636000000000, -0.0004402100000000 ] - [ -0.0005836700000000, 0.0004293100000000, -0.0010023900000000 ] - [ -0.0033658000000000, -0.0000513000000000, 0.0009287500000000 ] - [ -0.0003850700000000, 0.0001317800000000, -0.0001277300000000 ] - [ -0.0001994800000000, -0.0001314700000000, -0.0004024800000000 ] - [ 0.0008580300000000, 0.0010846000000000, -0.0018225400000000 ] - [ -0.0002035700000000, 0.0000097600000000, -0.0003069300000000 ] - [ -0.0026807100000000, -0.0074464200000000, -0.0000735400000000 ] - [ 0.0000932600000000, -0.0001719700000000, -0.0001128600000000 ] - [ -0.0000837100000000, 0.0000838500000000, -0.0004801000000000 ] - [ 0.0001432700000000, 0.0001832600000000, -0.0000652400000000 ] - [ 0.0002107200000000, -0.0005203800000000, -0.0007796100000000 ] - [ -0.0000803600000000, -0.0000379000000000, -0.0002893500000000 ] - [ 0.0006993200000000, -0.0001437500000000, 0.0002112300000000 ] - [ -0.0000002800000000, 0.0000334700000000, 0.0005811300000000 ] - [ 0.0075108900000000, 0.0000210000000000, 0.0012918600000000 ] - [ 0.0002692000000000, 0.0001870200000000, 0.0001991900000000 ] - [ -0.0000342600000000, 0.0002792000000000, -0.0003110200000000 ] - [ -0.0000843300000000, -0.0000891200000000, 0.0001810800000000 ] - [ -0.0004791200000000, 0.0006596400000000, 0.0004463500000000 ] - [ -0.0222657100000000, 0.0115873900000000, -0.0311144600000000 ] - [ 0.0001181800000000, 0.0000287800000000, -0.0003453100000000 ] - [ 0.0006025700000000, 0.0003985200000000, -0.0004379300000000 ] - [ -0.0000328800000000, 0.0000621900000000, -0.0000545200000000 ] - [ -0.0000241000000000, 0.0000426600000000, 0.0001628700000000 ] - [ -0.0002248600000000, -0.0000530500000000, -0.0001983400000000 ] - [ 0.0001876600000000, -0.0004017300000000, -0.0002768400000000 ] - [ -0.0000948000000000, -0.0009577100000000, 0.0006936600000000 ] - [ 0.0003501000000000, 0.0007189800000000, -0.0001496600000000 ] - [ 0.0000468100000000, 0.0002325400000000, 0.0005227900000000 ] - [ -0.0005817400000000, 0.0003475300000000, 0.0004106200000000 ] - [ 0.0006745800000000, 0.0002484900000000, 0.0002814100000000 ] - [ 0.0000743600000000, 0.0000218000000000, -0.0004031000000000 ] - [ 0.0002903800000000, 0.0000916500000000, 0.0001084100000000 ] - [ 0.0016967400000000, -0.0000802400000000, -0.0001799200000000 ] - [ -0.0011405100000000, 0.0002023100000000, -0.0009550300000000 ] - [ -0.0007600200000000, 0.0002910500000000, -0.0009158000000000 ] - [ 0.0001865200000000, 0.0006076200000000, -0.0000310300000000 ] - [ -0.0004149500000000, 0.0002450100000000, -0.0033312200000000 ] - [ -0.0005537000000000, -0.0007253100000000, 0.0005220300000000 ] - [ 0.0001437800000000, -0.0000171300000000, -0.0001186000000000 ] - [ -0.0001376200000000, 0.0007959600000000, -0.0005784500000000 ] - [ 0.0000068600000000, -0.0004318000000000, 0.0000283300000000 ] - [ 0.0084425000000000, -0.0036792800000000, -0.0462113400000000 ] - [ -0.0007077400000000, 0.0011402300000000, 0.0001444800000000 ] - [ -0.0004079700000000, -0.0000857800000000, -0.0037663800000000 ] - [ 0.0003891800000000, 0.0000900000000000, -0.0000502500000000 ] - [ -0.0007716200000000, -0.0005076500000000, 0.0000554200000000 ] - [ -0.0012767900000000, -0.0006630200000000, 0.0008542800000000 ] - [ 0.0008269100000000, 0.0003767400000000, 0.0001247200000000 ] - [ -0.0005704800000000, -0.0003817900000000, -0.0006431900000000 ] - [ -0.0004135900000000, 0.0000435300000000, 0.0006570200000000 ] - [ -0.0003989900000000, -0.0000279900000000, 0.0013808300000000 ] - [ -0.0001221800000000, 0.0003495800000000, 0.0000012300000000 ] - [ 0.0006182200000000, 0.0005753200000000, -0.0004586900000000 ] - [ 0.0015209800000000, -0.0005713600000000, 0.0007210100000000 ] - [ -0.0001145200000000, -0.0002361100000000, 0.0009016500000000 ] - [ 0.0000045400000000, 0.0000902700000000, -0.0002069600000000 ]- atom: 5 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004416400000000, 0.0001440200000000, 0.0001983100000000 ] - [ -0.0001922700000000, -0.0004099100000000, 0.0000036100000000 ] - [ -0.0021795600000000, -0.0003225600000000, 0.0025029900000000 ] - [ 0.0000293000000000, 0.0000739600000000, 0.0000067700000000 ] - [ -0.0654354400000000, 0.0109218200000000, 0.0112927400000000 ] - [ 0.0000197600000000, -0.0000715700000000, -0.0003868800000000 ] - [ -0.0001588900000000, -0.0001428700000000, -0.0000917600000000 ] - [ 0.0024400900000000, 0.0023276500000000, -0.0000183600000000 ] - [ -0.0011919200000000, -0.0007322200000000, 0.0078063500000000 ] - [ 0.0001340400000000, 0.0003969000000000, -0.0004463800000000 ] - [ 0.0004026700000000, 0.0003852300000000, 0.0003235800000000 ] - [ 0.0001039400000000, -0.0000986100000000, 0.0010822600000000 ] - [ 0.0019952600000000, 0.0001832400000000, -0.0007580600000000 ] - [ 0.0028005900000000, 0.0003131200000000, -0.0011861400000000 ] - [ 0.0001302700000000, 0.0000570300000000, 0.0000902800000000 ] - [ 0.0007349200000000, -0.0002805300000000, 0.0004147600000000 ] - [ -0.0007169900000000, -0.0002120800000000, 0.0000055400000000 ] - [ 0.0001325600000000, 0.0005192900000000, -0.0008276600000000 ] - [ 0.0006745900000000, 0.0001555300000000, 0.0000815100000000 ] - [ 0.0002140200000000, -0.0003232300000000, -0.0000702800000000 ] - [ -0.0031784600000000, 0.0003821500000000, -0.0010369100000000 ] - [ 0.0001960500000000, -0.0001848400000000, -0.0001838000000000 ] - [ -0.0000097000000000, 0.0005058000000000, 0.0003128300000000 ] - [ -0.0010983200000000, 0.0011755600000000, -0.0005034000000000 ] - [ 0.0002594800000000, 0.0012323200000000, -0.0036150500000000 ] - [ -0.0000622000000000, -0.0007293500000000, -0.0003276600000000 ] - [ 0.0006062300000000, -0.0012590200000000, 0.0013442400000000 ] - [ 0.0025089900000000, -0.0076230700000000, -0.0026254100000000 ] - [ 0.0003594100000000, 0.0003493600000000, -0.0005048100000000 ] - [ 0.0001959900000000, 0.0002580900000000, 0.0001507400000000 ] - [ 0.0002177500000000, -0.0000783900000000, 0.0007263200000000 ] - [ 0.0003030500000000, 0.0003269800000000, 0.0001271000000000 ] - [ -0.0001709400000000, 0.0002390600000000, 0.0000114700000000 ] - [ 0.0001321200000000, -0.0001923400000000, -0.0001334500000000 ] - [ 0.0001769600000000, -0.0000391300000000, 0.0001332000000000 ] - [ 0.0007792800000000, -0.0003041200000000, -0.0007001100000000 ] - [ 0.0002315200000000, -0.0001178200000000, -0.0000476000000000 ] - [ 0.0178276800000000, -0.0168195300000000, -0.0170185400000000 ] - [ 0.0000806500000000, 0.0000309200000000, -0.0000260600000000 ] - [ -0.0006420700000000, -0.0000229600000000, 0.0007144700000000 ] - [ 0.0032865100000000, -0.0005140000000000, -0.0003441400000000 ] - [ -0.0006811800000000, -0.0000035600000000, -0.0001547500000000 ] - [ -0.0001401400000000, -0.0000473500000000, 0.0004885400000000 ] - [ -0.0010190300000000, -0.0001493700000000, 0.0002160700000000 ] - [ 0.0002743300000000, 0.0013438800000000, 0.0016368200000000 ] - [ -0.0004824600000000, 0.0003179100000000, -0.0000274000000000 ] - [ 0.0005443100000000, 0.0001791500000000, -0.0012762700000000 ] - [ 0.0371879100000000, 0.0032971700000000, 0.0046553500000000 ] - [ 0.0003626600000000, -0.0009321200000000, -0.0006938700000000 ] - [ -0.0003101900000000, 0.0001087800000000, -0.0001029000000000 ] - [ 0.0001674200000000, 0.0004959100000000, 0.0000107900000000 ] - [ -0.0016418700000000, -0.0001789000000000, 0.0000179000000000 ] - [ 0.0004246700000000, -0.0004022800000000, -0.0008369600000000 ] - [ 0.0000713400000000, -0.0011646900000000, -0.0003149600000000 ] - [ 0.0007951200000000, -0.0002619700000000, -0.0004673600000000 ] - [ 0.0000118700000000, 0.0002174500000000, 0.0000986200000000 ] - [ 0.0002327300000000, -0.0007145900000000, 0.0001830600000000 ] - [ -0.0004260800000000, 0.0004457700000000, 0.0000096500000000 ] - [ -0.0014366000000000, 0.0002126000000000, -0.0003723800000000 ] - [ -0.0003245200000000, 0.0000260900000000, -0.0002216900000000 ] - [ -0.0002849700000000, -0.0002697400000000, 0.0003530100000000 ] - [ -0.0004331700000000, -0.0000155500000000, 0.0000470300000000 ] - [ 0.0008069300000000, -0.0003096500000000, 0.0005373300000000 ] - [ 0.0040299300000000, 0.0052791700000000, -0.0016651700000000 ] - [ -0.0008130200000000, -0.0005240100000000, -0.0004953200000000 ] - [ 0.0002789300000000, 0.0007492900000000, -0.0001707700000000 ] - [ -0.0001337200000000, 0.0000053200000000, 0.0003201300000000 ] - [ 0.0003430500000000, -0.0001143300000000, 0.0014807400000000 ] - [ 0.0003693500000000, 0.0006389400000000, -0.0006513100000000 ] - [ 0.0008067400000000, 0.0007158900000000, 0.0002418900000000 ] - [ -0.0015379100000000, 0.0002623800000000, 0.0003199100000000 ] - [ 0.0005790500000000, 0.0012924900000000, 0.0003576500000000 ]- atom: 5 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000347600000000, -0.0000314400000000, 0.0001523900000000 ] - [ -0.0001553000000000, 0.0000051000000000, 0.0001085100000000 ] - [ 0.0017866800000000, 0.0002030800000000, -0.0028660700000000 ] - [ -0.0003792300000000, 0.0003305500000000, -0.0001178800000000 ] - [ 0.0669676900000000, -0.0106773900000000, -0.0102962300000000 ] - [ -0.0000163300000000, 0.0000692400000000, 0.0003875300000000 ] - [ 0.0005681800000000, 0.0002499400000000, -0.0002591700000000 ] - [ -0.0023282900000000, -0.0026376100000000, -0.0003885100000000 ] - [ 0.0015359400000000, 0.0003299200000000, -0.0079459700000000 ] - [ -0.0002419800000000, -0.0007499900000000, 0.0000385800000000 ] - [ -0.0004058100000000, -0.0003897900000000, -0.0003238600000000 ] - [ 0.0002440800000000, -0.0003047400000000, -0.0009530200000000 ] - [ -0.0016296000000000, 0.0002082000000000, 0.0008513600000000 ] - [ -0.0027674800000000, -0.0003174900000000, 0.0011668600000000 ] - [ -0.0005337900000000, 0.0000524200000000, 0.0002624500000000 ] - [ -0.0011367500000000, 0.0001692400000000, -0.0000651300000000 ] - [ 0.0006091700000000, 0.0005639500000000, -0.0004111700000000 ] - [ 0.0002798600000000, -0.0006106600000000, 0.0004794100000000 ] - [ -0.0002709500000000, -0.0002639600000000, 0.0002662500000000 ] - [ -0.0002113200000000, 0.0003242000000000, 0.0000701500000000 ] - [ 0.0027804200000000, -0.0002710400000000, 0.0006866200000000 ] - [ -0.0001948900000000, 0.0001848700000000, 0.0001855100000000 ] - [ 0.0000142400000000, -0.0005056900000000, -0.0003170800000000 ] - [ 0.0011061200000000, -0.0011775500000000, 0.0005070700000000 ] - [ 0.0000971100000000, -0.0008318200000000, 0.0035273600000000 ] - [ -0.0002838500000000, 0.0003267500000000, 0.0002180600000000 ] - [ -0.0007093500000000, 0.0009027700000000, -0.0009462700000000 ] - [ -0.0024268300000000, 0.0073008500000000, 0.0030344900000000 ] - [ -0.0002481600000000, 0.0000019000000000, 0.0001048600000000 ] - [ -0.0003029200000000, 0.0000916400000000, 0.0002543100000000 ] - [ -0.0001055600000000, 0.0004293700000000, -0.0003260400000000 ] - [ -0.0006545200000000, 0.0000795300000000, -0.0000198900000000 ] - [ 0.0001717500000000, -0.0002394600000000, -0.0000144200000000 ] - [ -0.0001311600000000, 0.0001941100000000, 0.0001321800000000 ] - [ -0.0001749100000000, 0.0000344400000000, -0.0001306000000000 ] - [ -0.0007770300000000, 0.0003088600000000, 0.0007020300000000 ] - [ -0.0002317000000000, 0.0001197000000000, 0.0000485900000000 ] - [ -0.0177010600000000, 0.0164965600000000, 0.0167034500000000 ] - [ -0.0000804800000000, -0.0000348200000000, 0.0000265500000000 ] - [ 0.0006480400000000, 0.0000211700000000, -0.0007218400000000 ] - [ -0.0032998000000000, 0.0003986700000000, -0.0003525500000000 ] - [ 0.0005455500000000, -0.0005361200000000, 0.0001298900000000 ] - [ 0.0001688300000000, 0.0001903000000000, 0.0000477700000000 ] - [ 0.0009977100000000, 0.0000099400000000, 0.0003256100000000 ] - [ -0.0014326000000000, -0.0001895700000000, -0.0004873300000000 ] - [ -0.0000510900000000, -0.0003444900000000, 0.0001694300000000 ] - [ -0.0005676500000000, -0.0000378000000000, 0.0007397800000000 ] - [ -0.0383889300000000, -0.0032025800000000, -0.0052719900000000 ] - [ -0.0003370000000000, 0.0007933000000000, 0.0001562600000000 ] - [ -0.0002272400000000, -0.0001339200000000, -0.0000400500000000 ] - [ -0.0003075100000000, 0.0000423400000000, 0.0000158200000000 ] - [ 0.0021524500000000, 0.0001928000000000, 0.0001213200000000 ] - [ 0.0007333800000000, -0.0007551500000000, -0.0003183100000000 ] - [ -0.0012231500000000, 0.0000105300000000, 0.0014815600000000 ] - [ -0.0002574400000000, 0.0002389900000000, 0.0003281700000000 ] - [ 0.0001324700000000, 0.0003211000000000, -0.0001248800000000 ] - [ -0.0003728900000000, 0.0001751200000000, -0.0001586800000000 ] - [ 0.0002884200000000, 0.0000899800000000, -0.0000361700000000 ] - [ 0.0002814800000000, 0.0009420100000000, -0.0007818500000000 ] - [ 0.0003004500000000, 0.0001134200000000, 0.0007540900000000 ] - [ 0.0008270200000000, 0.0002462200000000, -0.0002154900000000 ] - [ -0.0001036100000000, 0.0000397300000000, 0.0000945300000000 ] - [ 0.0003490200000000, -0.0008469500000000, 0.0006177100000000 ] - [ -0.0039438400000000, -0.0058651500000000, 0.0016935600000000 ] - [ -0.0003383000000000, -0.0006294400000000, -0.0006648000000000 ] - [ -0.0008184700000000, -0.0007243600000000, 0.0000287300000000 ] - [ 0.0001619900000000, -0.0001489400000000, 0.0002177700000000 ] - [ -0.0001991700000000, 0.0006551400000000, -0.0014577000000000 ] - [ 0.0007897700000000, 0.0005152200000000, -0.0005030900000000 ] - [ 0.0003502100000000, 0.0004378900000000, 0.0009124700000000 ] - [ 0.0016673600000000, -0.0007979100000000, -0.0003400400000000 ] - [ -0.0005527100000000, -0.0011552600000000, -0.0008929600000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0009266300000000, 0.0001352900000000, 0.0002591300000000 ] - [ 0.0303773500000000, 0.0220436100000000, 0.0111717600000000 ] - [ -0.0002647600000000, -0.0003596100000000, -0.0001510800000000 ] - [ 0.0001741800000000, 0.0003728600000000, 0.0000462000000000 ] - [ -0.0001729300000000, 0.0001327800000000, -0.0003082600000000 ] - [ 0.0178273100000000, -0.0170293800000000, 0.0168184000000000 ] - [ 0.0004608500000000, 0.0000285800000000, 0.0004322300000000 ] - [ 0.0001485300000000, -0.0001124500000000, -0.0001522200000000 ] - [ -0.0000096200000000, -0.0007467900000000, -0.0001550200000000 ] - [ -0.0012757800000000, -0.0008368700000000, 0.0000646700000000 ] - [ 0.0001728600000000, 0.0007000000000000, -0.0002383500000000 ] - [ 0.0003708700000000, -0.0002193500000000, 0.0001103400000000 ] - [ 0.0002279600000000, 0.0002685200000000, 0.0001222100000000 ] - [ 0.0002302000000000, -0.0000492900000000, 0.0001202100000000 ] - [ 0.0000393800000000, -0.0002119800000000, -0.0003061900000000 ] - [ -0.0001856900000000, 0.0000799300000000, 0.0001416600000000 ] - [ -0.0010108900000000, 0.0002042600000000, -0.0007372400000000 ] - [ 0.0196375700000000, 0.0087513300000000, -0.0223431900000000 ] - [ 0.0002177200000000, -0.0001663900000000, 0.0003987800000000 ] - [ 0.0007769900000000, -0.0000136500000000, -0.0000364200000000 ] - [ -0.0008221600000000, 0.0005228200000000, -0.0002881600000000 ] - [ 0.0000766900000000, -0.0001327100000000, -0.0000251900000000 ] - [ -0.0006455500000000, 0.0000313000000000, -0.0001943200000000 ] - [ 0.0001316800000000, -0.0007201000000000, -0.0000317400000000 ] - [ -0.0002769100000000, 0.0006337500000000, 0.0005465300000000 ] - [ 0.0002640600000000, -0.0004193600000000, -0.0001393100000000 ] - [ 0.0003421800000000, -0.0000855800000000, 0.0007292700000000 ] - [ 0.0000495400000000, -0.0002286100000000, 0.0003252800000000 ] - [ -0.0000499400000000, 0.0001330500000000, -0.0002703900000000 ] - [ 0.0002963000000000, 0.0005746700000000, 0.0000740500000000 ] - [ 0.0061933400000000, -0.0112543300000000, -0.0088251500000000 ] - [ -0.0003406500000000, 0.0002744300000000, -0.0000478600000000 ] - [ -0.0776499600000000, -0.0027310500000000, 0.0033760700000000 ] - [ 0.0001562700000000, -0.0000141100000000, 0.0000672700000000 ] - [ -0.0000182100000000, -0.0000173700000000, 0.0000005000000000 ] - [ 0.0002117500000000, 0.0000001600000000, 0.0000664100000000 ] - [ 0.0001040600000000, 0.0000022300000000, -0.0000139300000000 ] - [ 0.0001532600000000, -0.0000665400000000, -0.0000167300000000 ] - [ -0.0002301200000000, 0.0001365200000000, -0.0001391300000000 ] - [ -0.0001825100000000, 0.0000667100000000, -0.0000017500000000 ] - [ -0.0001535500000000, -0.0012286100000000, -0.0003458300000000 ] - [ -0.0001062200000000, -0.0002036100000000, -0.0002701100000000 ] - [ 0.0005358400000000, 0.0007318500000000, 0.0005961200000000 ] - [ -0.0000883700000000, -0.0000599400000000, 0.0002510200000000 ] - [ -0.0005578500000000, 0.0007022400000000, 0.0005834400000000 ] - [ 0.0002383300000000, -0.0002031400000000, 0.0000310700000000 ] - [ 0.0000592600000000, 0.0002772100000000, -0.0004104400000000 ] - [ 0.0003678500000000, 0.0001500100000000, 0.0001139500000000 ] - [ -0.0002262600000000, 0.0000795500000000, -0.0002031200000000 ] - [ 0.0008281200000000, -0.0010877200000000, 0.0003715600000000 ] - [ 0.0002162600000000, 0.0027777900000000, -0.0007615800000000 ] - [ 0.0003114600000000, -0.0000127900000000, 0.0000243900000000 ] - [ -0.0003121200000000, -0.0025497500000000, 0.0002216300000000 ] - [ -0.0002929400000000, 0.0001579600000000, 0.0021866600000000 ] - [ 0.0002465900000000, 0.0020987600000000, -0.0002596600000000 ] - [ 0.0018714100000000, -0.0011814900000000, -0.0007001800000000 ] - [ 0.0001944200000000, 0.0005630400000000, 0.0030393800000000 ] - [ -0.0001256400000000, 0.0001915900000000, 0.0000639500000000 ] - [ -0.0006465200000000, 0.0004946700000000, -0.0005922900000000 ] - [ -0.0003109100000000, -0.0002010000000000, 0.0002994400000000 ] - [ 0.0004831300000000, -0.0001023300000000, 0.0000479700000000 ] - [ -0.0011680400000000, -0.0001602700000000, -0.0018622400000000 ] - [ 0.0005087500000000, -0.0005371400000000, 0.0005855300000000 ] - [ 0.0000588000000000, -0.0004065700000000, 0.0000382900000000 ] - [ -0.0006098400000000, -0.0005551400000000, -0.0005015100000000 ] - [ -0.0004813300000000, 0.0000747200000000, -0.0002066100000000 ] - [ -0.0000919600000000, -0.0001989300000000, -0.0000063900000000 ] - [ 0.0014353800000000, 0.0002853500000000, 0.0000432500000000 ] - [ 0.0006855600000000, 0.0006332900000000, -0.0005644600000000 ] - [ 0.0013239400000000, 0.0006360100000000, -0.0007969900000000 ] - [ 0.0000616700000000, -0.0003418600000000, -0.0000008100000000 ] - [ -0.0006870500000000, -0.0005010600000000, -0.0014647600000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005204400000000, -0.0000239000000000, 0.0000931800000000 ] - [ -0.0312872500000000, -0.0230815900000000, -0.0113822500000000 ] - [ -0.0001411800000000, 0.0002511800000000, -0.0002013400000000 ] - [ -0.0005202300000000, 0.0000315300000000, -0.0001577100000000 ] - [ 0.0001717100000000, -0.0001301700000000, 0.0003046800000000 ] - [ -0.0176982900000000, 0.0166929800000000, -0.0164980300000000 ] - [ -0.0000548800000000, 0.0000826700000000, -0.0007803400000000 ] - [ -0.0000392400000000, -0.0002392200000000, -0.0002522000000000 ] - [ 0.0003595300000000, 0.0003461000000000, 0.0000460500000000 ] - [ 0.0011612300000000, 0.0004864300000000, -0.0004611500000000 ] - [ -0.0001768400000000, -0.0007026200000000, 0.0002383800000000 ] - [ -0.0000181600000000, -0.0001871200000000, -0.0000000200000000 ] - [ 0.0001239300000000, 0.0001375400000000, -0.0000137400000000 ] - [ -0.0002316700000000, 0.0000491500000000, -0.0001195600000000 ] - [ -0.0004513900000000, 0.0003192500000000, 0.0006580300000000 ] - [ -0.0002208700000000, -0.0001887900000000, 0.0002097600000000 ] - [ 0.0008961900000000, 0.0001495600000000, 0.0003284700000000 ] - [ -0.0190960400000000, -0.0087000600000000, 0.0215500300000000 ] - [ 0.0001875600000000, 0.0000566000000000, -0.0000463300000000 ] - [ -0.0007765600000000, 0.0000130800000000, 0.0000365500000000 ] - [ 0.0004150100000000, -0.0004136200000000, -0.0000567700000000 ] - [ -0.0000815800000000, 0.0001337400000000, 0.0000175100000000 ] - [ 0.0006472100000000, -0.0000207200000000, 0.0001914300000000 ] - [ -0.0001297000000000, 0.0007165300000000, 0.0000332100000000 ] - [ 0.0006221100000000, -0.0002315100000000, -0.0006606600000000 ] - [ -0.0006113000000000, 0.0000125300000000, 0.0000292200000000 ] - [ -0.0004504000000000, -0.0002673200000000, -0.0003188300000000 ] - [ 0.0000583800000000, -0.0001218900000000, 0.0000806100000000 ] - [ 0.0001708900000000, 0.0002201400000000, -0.0001352200000000 ] - [ -0.0004033300000000, -0.0002198600000000, 0.0003295000000000 ] - [ -0.0059951500000000, 0.0116092300000000, 0.0092370400000000 ] - [ -0.0000149600000000, 0.0001311500000000, 0.0001587500000000 ] - [ 0.0779253000000000, 0.0035758200000000, -0.0029232800000000 ] - [ -0.0001535500000000, 0.0000156100000000, -0.0000695000000000 ] - [ 0.0000147300000000, 0.0000166600000000, 0.0000017400000000 ] - [ -0.0002110900000000, 0.0000027900000000, -0.0000643500000000 ] - [ -0.0001064100000000, -0.0000004100000000, 0.0000146600000000 ] - [ -0.0001504100000000, 0.0000648700000000, 0.0000164500000000 ] - [ 0.0002384600000000, -0.0001444000000000, 0.0001417200000000 ] - [ 0.0001778000000000, -0.0000687200000000, 0.0000007400000000 ] - [ 0.0001250900000000, 0.0010855700000000, -0.0001905300000000 ] - [ -0.0000348900000000, -0.0003343300000000, 0.0002424900000000 ] - [ -0.0005681700000000, -0.0005932300000000, -0.0000494000000000 ] - [ 0.0000605400000000, -0.0000807600000000, 0.0002849600000000 ] - [ -0.0005979400000000, 0.0004540400000000, 0.0005729500000000 ] - [ -0.0007792200000000, 0.0001808700000000, 0.0001146400000000 ] - [ -0.0000849500000000, -0.0001383200000000, -0.0001302600000000 ] - [ 0.0001694300000000, -0.0001282000000000, -0.0002550100000000 ] - [ 0.0002521700000000, -0.0002245900000000, -0.0003365700000000 ] - [ -0.0013347400000000, 0.0010490700000000, -0.0005139900000000 ] - [ -0.0003598100000000, -0.0022336300000000, 0.0007840400000000 ] - [ 0.0002234800000000, 0.0000381200000000, 0.0001181500000000 ] - [ 0.0014628800000000, 0.0013817800000000, -0.0013804400000000 ] - [ -0.0008619700000000, -0.0013229800000000, -0.0010331500000000 ] - [ 0.0002935200000000, -0.0021311100000000, 0.0001156100000000 ] - [ -0.0017521500000000, 0.0017291900000000, 0.0006833700000000 ] - [ -0.0003360600000000, -0.0010970600000000, -0.0030069000000000 ] - [ -0.0000149600000000, 0.0003450100000000, -0.0000881300000000 ] - [ -0.0005096600000000, 0.0006600300000000, -0.0005642100000000 ] - [ 0.0002840700000000, 0.0003402400000000, 0.0002392000000000 ] - [ 0.0000513400000000, 0.0000791700000000, 0.0000945700000000 ] - [ 0.0006253700000000, 0.0001769600000000, 0.0019937200000000 ] - [ 0.0006447000000000, -0.0006180800000000, 0.0005697100000000 ] - [ 0.0000811300000000, -0.0001342400000000, -0.0000141400000000 ] - [ -0.0005475300000000, -0.0005999900000000, -0.0006533500000000 ] - [ -0.0000591500000000, -0.0000495000000000, 0.0000633300000000 ] - [ 0.0001153400000000, 0.0000557100000000, 0.0005440300000000 ] - [ -0.0012926300000000, 0.0002508000000000, -0.0000227400000000 ] - [ 0.0004702300000000, 0.0005206500000000, -0.0005936600000000 ] - [ -0.0001371100000000, 0.0005165400000000, 0.0019361400000000 ] - [ 0.0000801600000000, -0.0001944800000000, -0.0000266300000000 ] - [ 0.0007023600000000, 0.0006435400000000, 0.0009257700000000 ]- atom: 41 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000723100000000, 0.0001224000000000, -0.0000244200000000 ] - [ -0.0002910900000000, -0.0003522300000000, -0.0001624300000000 ] - [ 0.0007709400000000, -0.0010104600000000, -0.0005095000000000 ] - [ 0.0007533500000000, 0.0013055800000000, -0.0005840500000000 ] - [ 0.0032994900000000, -0.0016767400000000, 0.0033190900000000 ] - [ 0.0005665900000000, -0.0001430100000000, 0.0002580600000000 ] - [ 0.0004641100000000, 0.0000103400000000, -0.0001170700000000 ] - [ -0.0002595100000000, -0.0000763800000000, -0.0001376000000000 ] - [ 0.0007414300000000, -0.0002633200000000, -0.0005976000000000 ] - [ 0.0004490300000000, -0.0007688600000000, -0.0007523700000000 ] - [ -0.0003146900000000, 0.0000018900000000, 0.0000261100000000 ] - [ -0.0007339200000000, -0.0004064800000000, -0.0002880400000000 ] - [ -0.0005299400000000, -0.0004299900000000, 0.0000802100000000 ] - [ -0.0010134300000000, 0.0014666500000000, -0.0007328400000000 ] - [ -0.0008404800000000, -0.0001250400000000, 0.0018581700000000 ] - [ -0.0005103200000000, -0.0000523600000000, 0.0001675600000000 ] - [ 0.0001592000000000, 0.0002552000000000, -0.0001432000000000 ] - [ 0.0041165100000000, 0.0102719100000000, -0.0005415800000000 ] - [ 0.0000025100000000, -0.0000629300000000, 0.0000874100000000 ] - [ -0.0001488900000000, -0.0001118000000000, 0.0001213900000000 ] - [ 0.0009551700000000, 0.0001491400000000, 0.0002351100000000 ] - [ -0.0001553200000000, 0.0000216500000000, 0.0003306100000000 ] - [ 0.0005591200000000, -0.0001712000000000, -0.0001930600000000 ] - [ 0.0003515700000000, -0.0003314900000000, 0.0002515900000000 ] - [ 0.0463783200000000, -0.0074651800000000, -0.0054229900000000 ] - [ -0.0001662900000000, -0.0002143000000000, -0.0000024800000000 ] - [ -0.0008001400000000, 0.0003415000000000, 0.0006000500000000 ] - [ -0.0000280000000000, 0.0000873600000000, -0.0001503100000000 ] - [ -0.0000415000000000, 0.0001820100000000, 0.0001026800000000 ] - [ -0.0002969900000000, 0.0002047200000000, 0.0002028700000000 ] - [ 0.0001148800000000, -0.0000411900000000, 0.0005429400000000 ] - [ -0.0001932300000000, 0.0001147300000000, 0.0001306300000000 ] - [ -0.0001419500000000, 0.0006906900000000, 0.0001724900000000 ] - [ -0.0002397500000000, 0.0000322500000000, -0.0001939400000000 ] - [ -0.0002995700000000, -0.0002593200000000, 0.0001403300000000 ] - [ -0.0001021900000000, 0.0000267100000000, 0.0000906400000000 ] - [ -0.0000756400000000, -0.0000106500000000, -0.0000235900000000 ] - [ -0.0006900100000000, 0.0007630000000000, -0.0010705800000000 ] - [ 0.0005336300000000, -0.0030201800000000, -0.0021104700000000 ] - [ 0.0000713800000000, 0.0000752500000000, -0.0000632100000000 ] - [ -0.0598723400000000, 0.0044204500000000, 0.0052400200000000 ] - [ 0.0006741600000000, -0.0000266100000000, 0.0001163800000000 ] - [ 0.0003661900000000, 0.0005013300000000, -0.0001809000000000 ] - [ 0.0008080400000000, -0.0001176500000000, 0.0007287600000000 ] - [ -0.0000005500000000, -0.0013909700000000, 0.0009803600000000 ] - [ -0.0000903100000000, -0.0000460300000000, -0.0001012200000000 ] - [ -0.0002284700000000, 0.0001362100000000, -0.0002689500000000 ] - [ 0.0008304700000000, -0.0006453000000000, 0.0022390200000000 ] - [ -0.0002523700000000, 0.0002849500000000, -0.0003166500000000 ] - [ -0.0004745300000000, 0.0001173300000000, 0.0001407700000000 ] - [ -0.0002053900000000, 0.0003436300000000, -0.0001091200000000 ] - [ 0.0018636700000000, -0.0005639300000000, -0.0001459500000000 ] - [ 0.0008995200000000, -0.0003941500000000, -0.0006537800000000 ] - [ -0.0008174500000000, -0.0004952000000000, 0.0004455200000000 ] - [ 0.0007738400000000, -0.0002260800000000, -0.0011245700000000 ] - [ 0.0001762600000000, 0.0002354700000000, -0.0002262100000000 ] - [ -0.0006432900000000, 0.0009124200000000, 0.0002296900000000 ] - [ 0.0002564800000000, 0.0003166600000000, -0.0000462900000000 ] - [ -0.0003512900000000, 0.0006497400000000, -0.0006830000000000 ] - [ 0.0004458000000000, 0.0000844100000000, 0.0004196800000000 ] - [ 0.0006592500000000, 0.0001099700000000, -0.0002235000000000 ] - [ -0.0001723900000000, 0.0002258300000000, 0.0001617200000000 ] - [ 0.0004647100000000, -0.0005108700000000, 0.0007895200000000 ] - [ 0.0000508800000000, 0.0012828900000000, -0.0006471000000000 ] - [ 0.0001043700000000, -0.0008036600000000, -0.0010585700000000 ] - [ -0.0003273000000000, -0.0000173200000000, -0.0001525700000000 ] - [ 0.0000933200000000, -0.0000836700000000, 0.0002205900000000 ] - [ -0.0000742400000000, 0.0003974100000000, -0.0005616300000000 ] - [ 0.0007147100000000, 0.0007122900000000, -0.0003483700000000 ] - [ 0.0018499200000000, -0.0039224100000000, 0.0007672200000000 ] - [ 0.0003536900000000, -0.0004159500000000, 0.0000167600000000 ] - [ -0.0002174200000000, -0.0002010600000000, -0.0005442600000000 ]- atom: 41 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004768600000000, -0.0000156800000000, 0.0003764600000000 ] - [ -0.0000627600000000, -0.0000545600000000, 0.0002716400000000 ] - [ -0.0011604600000000, 0.0008806000000000, 0.0001629400000000 ] - [ -0.0011020300000000, -0.0009038600000000, 0.0004735800000000 ] - [ -0.0032870500000000, 0.0016843600000000, -0.0031787900000000 ] - [ -0.0005617500000000, 0.0001404600000000, -0.0002556300000000 ] - [ -0.0000556200000000, 0.0001005600000000, -0.0002350300000000 ] - [ 0.0003699500000000, -0.0002789300000000, -0.0002653800000000 ] - [ -0.0003901600000000, -0.0001415800000000, 0.0004862000000000 ] - [ -0.0005631700000000, 0.0004194300000000, 0.0003491900000000 ] - [ 0.0003115200000000, -0.0000049600000000, -0.0000312500000000 ] - [ 0.0010799000000000, 0.0000000800000000, 0.0003964800000000 ] - [ 0.0008871400000000, 0.0008429000000000, 0.0000288400000000 ] - [ 0.0010038200000000, -0.0014699100000000, 0.0007389500000000 ] - [ 0.0004310000000000, 0.0002384000000000, -0.0015115600000000 ] - [ 0.0001037300000000, -0.0000579800000000, 0.0001848700000000 ] - [ -0.0002685100000000, 0.0000967200000000, -0.0002622800000000 ] - [ -0.0036456100000000, -0.0103381800000000, 0.0002132800000000 ] - [ 0.0004046800000000, -0.0000458400000000, 0.0002643600000000 ] - [ 0.0001498400000000, 0.0001128800000000, -0.0001228000000000 ] - [ -0.0013639100000000, -0.0000395000000000, -0.0005925400000000 ] - [ 0.0001570200000000, -0.0000252600000000, -0.0003334800000000 ] - [ -0.0005525100000000, 0.0001690200000000, 0.0001798000000000 ] - [ -0.0003446800000000, 0.0003300800000000, -0.0002480500000000 ] - [ -0.0479110700000000, 0.0084122700000000, 0.0057267200000000 ] - [ -0.0001869400000000, -0.0001933100000000, -0.0001083900000000 ] - [ 0.0006919800000000, -0.0006945200000000, -0.0001944500000000 ] - [ 0.0001312200000000, -0.0004377500000000, 0.0005499100000000 ] - [ 0.0001500900000000, 0.0001713300000000, -0.0005123800000000 ] - [ 0.0001860200000000, 0.0001466600000000, 0.0002020100000000 ] - [ -0.0000078700000000, 0.0003928900000000, -0.0001363400000000 ] - [ -0.0001608700000000, 0.0002920900000000, -0.0000216700000000 ] - [ 0.0001370300000000, -0.0006942900000000, -0.0001636600000000 ] - [ 0.0002377000000000, -0.0000342900000000, 0.0001908600000000 ] - [ 0.0002964200000000, 0.0002554400000000, -0.0001389100000000 ] - [ 0.0001039200000000, -0.0000254100000000, -0.0000906500000000 ] - [ 0.0000729500000000, 0.0000131900000000, 0.0000250300000000 ] - [ 0.0006977500000000, -0.0007822900000000, 0.0010670400000000 ] - [ -0.0005722500000000, 0.0030258200000000, 0.0021198200000000 ] - [ -0.0000728200000000, -0.0000763900000000, 0.0000619900000000 ] - [ 0.0617203500000000, -0.0051392200000000, -0.0063720100000000 ] - [ -0.0008181000000000, -0.0005115200000000, -0.0001411500000000 ] - [ -0.0003398300000000, -0.0003636300000000, 0.0007233700000000 ] - [ -0.0008357400000000, -0.0000243600000000, -0.0001961100000000 ] - [ -0.0011676400000000, 0.0025467200000000, 0.0001868700000000 ] - [ -0.0004486500000000, 0.0000218300000000, 0.0002412900000000 ] - [ 0.0002008500000000, 0.0000058000000000, -0.0002658100000000 ] - [ -0.0002967100000000, 0.0006718200000000, -0.0023857300000000 ] - [ 0.0002737500000000, -0.0004208000000000, -0.0002245000000000 ] - [ -0.0000669900000000, -0.0001402300000000, -0.0002815000000000 ] - [ 0.0000637100000000, 0.0001952800000000, 0.0001369000000000 ] - [ -0.0013110100000000, 0.0005897300000000, 0.0002841400000000 ] - [ 0.0002597700000000, -0.0007633400000000, -0.0005047800000000 ] - [ -0.0003378900000000, -0.0006601800000000, 0.0007099200000000 ] - [ -0.0002496800000000, 0.0002080800000000, 0.0009932700000000 ] - [ -0.0000320400000000, 0.0003037800000000, 0.0002007800000000 ] - [ 0.0005078600000000, -0.0014405400000000, -0.0002044900000000 ] - [ -0.0003947200000000, 0.0002237800000000, 0.0000214700000000 ] - [ -0.0008043800000000, 0.0005047400000000, -0.0004741000000000 ] - [ -0.0004667800000000, 0.0000562800000000, 0.0001206600000000 ] - [ -0.0001219100000000, -0.0001359200000000, 0.0003679300000000 ] - [ -0.0003656500000000, -0.0002013100000000, -0.0000195600000000 ] - [ 0.0006891100000000, -0.0006426300000000, 0.0003686400000000 ] - [ 0.0000845100000000, -0.0018133500000000, 0.0006701600000000 ] - [ -0.0012583100000000, -0.0003525200000000, -0.0000921300000000 ] - [ -0.0002124500000000, 0.0000444200000000, 0.0000122400000000 ] - [ -0.0000663900000000, -0.0000584800000000, 0.0003178600000000 ] - [ 0.0002151600000000, 0.0001410600000000, 0.0005919100000000 ] - [ 0.0004411300000000, 0.0004423400000000, -0.0008064300000000 ] - [ -0.0007091500000000, 0.0050804900000000, 0.0003918000000000 ] - [ -0.0002063800000000, -0.0001206200000000, -0.0000451900000000 ] - [ 0.0002437000000000, 0.0003418100000000, 0.0000075600000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000822500000000, 0.0002557800000000, 0.0005077300000000 ] - [ -0.0009338900000000, -0.0010281400000000, -0.0008377100000000 ] - [ -0.0006433600000000, -0.0030589200000000, -0.0008216800000000 ] - [ -0.0008630400000000, -0.0009526900000000, 0.0004583500000000 ] - [ -0.0004551200000000, 0.0039560900000000, -0.0049717500000000 ] - [ 0.0012245900000000, -0.0006142100000000, 0.0002848300000000 ] - [ 0.0005815500000000, 0.0000941800000000, 0.0001273800000000 ] - [ -0.0015303300000000, -0.0000531900000000, -0.0005385000000000 ] - [ -0.0000337000000000, -0.0001675300000000, 0.0005443400000000 ] - [ -0.0010914000000000, -0.0000762100000000, -0.0001409100000000 ] - [ 0.0000431700000000, 0.0002354400000000, 0.0000240700000000 ] - [ -0.0000084400000000, -0.0000371300000000, -0.0001024600000000 ] - [ 0.0002008800000000, 0.0004074900000000, 0.0001628400000000 ] - [ -0.0000796500000000, 0.0002719500000000, -0.0000996500000000 ] - [ -0.0002451000000000, 0.0001473300000000, 0.0001873200000000 ] - [ -0.0002870300000000, -0.0002714100000000, 0.0001944500000000 ] - [ -0.0003811900000000, -0.0000056000000000, -0.0002431500000000 ] - [ 0.0104861400000000, 0.0343169700000000, 0.0000728700000000 ] - [ 0.0000968600000000, 0.0001175800000000, 0.0001259900000000 ] - [ -0.0000771600000000, -0.0000620400000000, -0.0000307300000000 ] - [ -0.0001602100000000, 0.0002609000000000, -0.0001341000000000 ] - [ -0.0001187000000000, -0.0003606400000000, 0.0000990900000000 ] - [ -0.0001067400000000, 0.0003000200000000, -0.0000505800000000 ] - [ 0.0008620400000000, -0.0016029100000000, 0.0003969400000000 ] - [ -0.0086040600000000, 0.0038645100000000, 0.0002413800000000 ] - [ 0.0000172400000000, -0.0005508600000000, -0.0001093900000000 ] - [ 0.0002468600000000, -0.0001621300000000, -0.0006646600000000 ] - [ 0.0008568900000000, -0.0003849300000000, 0.0020198200000000 ] - [ 0.0000475200000000, 0.0002223800000000, -0.0001743000000000 ] - [ 0.0000943200000000, -0.0005609900000000, 0.0001740000000000 ] - [ -0.0000237400000000, 0.0010546600000000, 0.0005703000000000 ] - [ -0.0000972600000000, 0.0001018100000000, 0.0002208700000000 ] - [ -0.0011604000000000, 0.0018007400000000, 0.0019306900000000 ] - [ -0.0001484400000000, 0.0013801600000000, 0.0000447000000000 ] - [ 0.0002692000000000, -0.0000377200000000, -0.0001838100000000 ] - [ 0.0001277800000000, -0.0000092400000000, -0.0000224200000000 ] - [ 0.0000091200000000, -0.0000077100000000, -0.0000462300000000 ] - [ -0.0005675400000000, 0.0002821600000000, 0.0004431700000000 ] - [ 0.0006633200000000, 0.0002586900000000, 0.0001840900000000 ] - [ -0.0002081100000000, -0.0000579600000000, -0.0001359500000000 ] - [ 0.0049621100000000, -0.0615007100000000, 0.0046843300000000 ] - [ -0.0001231500000000, -0.0002492100000000, 0.0001977600000000 ] - [ 0.0004444600000000, 0.0003112800000000, 0.0002115600000000 ] - [ -0.0000592300000000, -0.0002464400000000, 0.0002635500000000 ] - [ -0.0038160500000000, 0.0059123000000000, -0.0010068600000000 ] - [ 0.0000175700000000, 0.0003137500000000, -0.0003734000000000 ] - [ -0.0000772900000000, 0.0001482000000000, -0.0003460400000000 ] - [ -0.0001882900000000, -0.0000095400000000, -0.0017486600000000 ] - [ -0.0003415200000000, 0.0013770800000000, -0.0003938100000000 ] - [ -0.0005457400000000, 0.0007347000000000, -0.0001241100000000 ] - [ -0.0000873400000000, 0.0007879800000000, -0.0002825700000000 ] - [ 0.0005907800000000, -0.0001334700000000, 0.0001413800000000 ] - [ 0.0008471200000000, -0.0002112200000000, -0.0004078000000000 ] - [ -0.0005319700000000, -0.0008630100000000, 0.0003358000000000 ] - [ -0.0001945900000000, -0.0005869600000000, 0.0004956900000000 ] - [ 0.0001813800000000, 0.0000826200000000, -0.0001039700000000 ] - [ 0.0004924700000000, 0.0039141600000000, 0.0010587000000000 ] - [ 0.0003762300000000, 0.0007118600000000, 0.0001596500000000 ] - [ -0.0004157000000000, 0.0005029200000000, -0.0006675600000000 ] - [ -0.0000267400000000, 0.0000623200000000, 0.0002212800000000 ] - [ 0.0002205200000000, -0.0001472000000000, 0.0000879600000000 ] - [ -0.0000342800000000, 0.0001170700000000, 0.0001811300000000 ] - [ 0.0004754600000000, -0.0001583300000000, 0.0009757200000000 ] - [ 0.0017656400000000, 0.0039009500000000, -0.0023135600000000 ] - [ -0.0005146200000000, -0.0006403300000000, -0.0005542000000000 ] - [ -0.0003856900000000, 0.0002934200000000, 0.0001190300000000 ] - [ 0.0000253800000000, 0.0000702300000000, 0.0002591100000000 ] - [ 0.0001403500000000, 0.0001627600000000, -0.0001971400000000 ] - [ 0.0007782000000000, 0.0006389800000000, -0.0004658800000000 ] - [ -0.0016838500000000, 0.0056718500000000, 0.0005523900000000 ] - [ -0.0001187400000000, -0.0003671000000000, -0.0000957100000000 ] - [ -0.0002579800000000, 0.0001323900000000, -0.0005710000000000 ]- atom: 41 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0003232800000000, -0.0001437500000000, -0.0001556000000000 ] - [ 0.0005831300000000, 0.0006214400000000, 0.0009494500000000 ] - [ 0.0002461200000000, 0.0029401100000000, 0.0004783600000000 ] - [ 0.0005133400000000, 0.0013539300000000, -0.0005671900000000 ] - [ 0.0004559400000000, -0.0040136600000000, 0.0049496800000000 ] - [ -0.0012216100000000, 0.0006135200000000, -0.0002823000000000 ] - [ -0.0001751400000000, 0.0000191700000000, -0.0004759000000000 ] - [ 0.0016348400000000, -0.0002929100000000, 0.0001319200000000 ] - [ 0.0003852400000000, -0.0002376700000000, -0.0006586700000000 ] - [ 0.0009866300000000, -0.0002774000000000, -0.0002663800000000 ] - [ -0.0000451800000000, -0.0002360800000000, -0.0000248900000000 ] - [ 0.0003606000000000, -0.0003698900000000, 0.0002125100000000 ] - [ 0.0001517800000000, 0.0000037000000000, -0.0000536300000000 ] - [ 0.0000792800000000, -0.0002670900000000, 0.0000991500000000 ] - [ -0.0001632200000000, -0.0000372100000000, 0.0001700900000000 ] - [ -0.0001191600000000, 0.0001618000000000, 0.0001555300000000 ] - [ 0.0002711000000000, 0.0003576000000000, -0.0001636400000000 ] - [ -0.0105354500000000, -0.0361781200000000, -0.0004136300000000 ] - [ 0.0003111300000000, -0.0002286400000000, 0.0002247900000000 ] - [ 0.0000776500000000, 0.0000613200000000, 0.0000315000000000 ] - [ -0.0002484900000000, -0.0001525000000000, -0.0002219400000000 ] - [ 0.0001200700000000, 0.0003575300000000, -0.0000987500000000 ] - [ 0.0001089500000000, -0.0003034900000000, 0.0000538000000000 ] - [ -0.0008628300000000, 0.0016052600000000, -0.0003983600000000 ] - [ 0.0089605800000000, -0.0035574500000000, -0.0003414900000000 ] - [ -0.0003695200000000, 0.0001432500000000, 0.0000000300000000 ] - [ -0.0003572000000000, -0.0001921200000000, 0.0010725100000000 ] - [ -0.0007455400000000, 0.0000426600000000, -0.0016053500000000 ] - [ 0.0000606500000000, 0.0001297300000000, -0.0002322700000000 ] - [ -0.0002016100000000, 0.0009076100000000, 0.0002344900000000 ] - [ 0.0001354000000000, -0.0007065400000000, -0.0001656400000000 ] - [ -0.0002532300000000, 0.0003037300000000, -0.0001116200000000 ] - [ 0.0011522800000000, -0.0018225100000000, -0.0019259800000000 ] - [ 0.0001555800000000, -0.0013481000000000, -0.0000392200000000 ] - [ -0.0002708900000000, 0.0000342400000000, 0.0001840300000000 ] - [ -0.0001259100000000, 0.0000135300000000, 0.0000250700000000 ] - [ -0.0000119100000000, 0.0000101800000000, 0.0000476100000000 ] - [ 0.0005769100000000, -0.0002943100000000, -0.0004415400000000 ] - [ -0.0006627200000000, -0.0002719600000000, -0.0001920200000000 ] - [ 0.0002070200000000, 0.0000534500000000, 0.0001347300000000 ] - [ -0.0045829900000000, 0.0632630700000000, -0.0052056100000000 ] - [ -0.0000173200000000, -0.0002864300000000, -0.0002239900000000 ] - [ -0.0004208800000000, -0.0001667500000000, 0.0003269900000000 ] - [ 0.0000342600000000, 0.0001056400000000, 0.0002764800000000 ] - [ 0.0026110100000000, -0.0047009400000000, 0.0021517600000000 ] - [ -0.0005552700000000, -0.0003364100000000, 0.0005145700000000 ] - [ 0.0000532700000000, -0.0000065800000000, -0.0001928000000000 ] - [ 0.0007243600000000, 0.0000242000000000, 0.0016218300000000 ] - [ 0.0003641900000000, -0.0015065200000000, -0.0001500300000000 ] - [ 0.0000049500000000, -0.0007567000000000, -0.0000182700000000 ] - [ -0.0000545900000000, -0.0002510800000000, 0.0003083400000000 ] - [ -0.0000509500000000, 0.0001562700000000, 0.0000020700000000 ] - [ 0.0003118300000000, -0.0009485300000000, -0.0007485900000000 ] - [ -0.0006238000000000, -0.0002925100000000, 0.0008211800000000 ] - [ 0.0007381900000000, 0.0005648800000000, -0.0006427700000000 ] - [ -0.0000385900000000, 0.0004559200000000, 0.0000774900000000 ] - [ -0.0006456900000000, -0.0044944300000000, -0.0010592100000000 ] - [ -0.0005116300000000, -0.0001695300000000, -0.0001826900000000 ] - [ -0.0007394300000000, 0.0006518500000000, -0.0004896900000000 ] - [ 0.0000016700000000, 0.0000782900000000, 0.0003173600000000 ] - [ 0.0003172100000000, 0.0001226600000000, 0.0000550700000000 ] - [ -0.0005040300000000, -0.0000909200000000, -0.0000390300000000 ] - [ 0.0006787600000000, -0.0009937700000000, 0.0001845500000000 ] - [ -0.0016050400000000, -0.0043929300000000, 0.0023109700000000 ] - [ -0.0006372000000000, -0.0005148200000000, -0.0006019300000000 ] - [ -0.0001514700000000, -0.0002662800000000, -0.0002594900000000 ] - [ -0.0000000500000000, -0.0002128800000000, 0.0002790400000000 ] - [ 0.0000011700000000, 0.0003753500000000, 0.0002327500000000 ] - [ 0.0003757900000000, 0.0005174800000000, -0.0006884100000000 ] - [ 0.0028900800000000, -0.0045669400000000, 0.0005991500000000 ] - [ 0.0002597600000000, -0.0001736500000000, 0.0000694400000000 ] - [ 0.0002845400000000, 0.0000106700000000, 0.0000342400000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0003573000000000, 0.0000696400000000, 0.0001812900000000 ] - [ 0.0004707100000000, 0.0001663800000000, 0.0008811300000000 ] - [ -0.0006444400000000, -0.0001072500000000, 0.0002437900000000 ] - [ -0.0001988700000000, 0.0002529800000000, -0.0000480100000000 ] - [ 0.0000352400000000, -0.0053414400000000, 0.0369397400000000 ] - [ -0.0006209100000000, 0.0002632700000000, -0.0005544000000000 ] - [ 0.0002401800000000, 0.0001892700000000, -0.0004311000000000 ] - [ 0.0005147400000000, -0.0002968500000000, -0.0000045000000000 ] - [ 0.0007000000000000, -0.0002043600000000, -0.0019826500000000 ] - [ -0.0006930700000000, -0.0000919800000000, 0.0002021200000000 ] - [ 0.0004870300000000, -0.0002266300000000, -0.0001668200000000 ] - [ 0.0001431300000000, -0.0002899000000000, 0.0001215100000000 ] - [ 0.0008648300000000, 0.0014955600000000, 0.0000284300000000 ] - [ 0.0000517000000000, -0.0003802600000000, 0.0005460600000000 ] - [ -0.0000911900000000, -0.0000165200000000, 0.0000886100000000 ] - [ -0.0000322400000000, 0.0000448700000000, 0.0001095900000000 ] - [ 0.0001061100000000, 0.0001979000000000, -0.0004546100000000 ] - [ -0.0000457100000000, 0.0021637600000000, 0.0038490900000000 ] - [ 0.0003027100000000, -0.0002945000000000, 0.0003066100000000 ] - [ 0.0000521700000000, -0.0000512100000000, -0.0000442000000000 ] - [ -0.0012546700000000, -0.0000413500000000, -0.0012903100000000 ] - [ 0.0002210800000000, -0.0001789900000000, -0.0002160600000000 ] - [ -0.0010074800000000, -0.0004463000000000, -0.0019025500000000 ] - [ 0.0004258600000000, -0.0005284000000000, 0.0005255000000000 ] - [ -0.0039438200000000, -0.0002566500000000, 0.0029765500000000 ] - [ -0.0002557800000000, -0.0003870100000000, -0.0001191800000000 ] - [ 0.0003281500000000, -0.0006761700000000, 0.0011092600000000 ] - [ -0.0002638900000000, 0.0007671800000000, 0.0010496800000000 ] - [ -0.0001412300000000, 0.0000502300000000, -0.0004625200000000 ] - [ 0.0000081400000000, 0.0003185400000000, -0.0001926900000000 ] - [ 0.0005059600000000, 0.0010574000000000, -0.0007750900000000 ] - [ -0.0003373800000000, 0.0001976300000000, -0.0001895000000000 ] - [ -0.0000856500000000, -0.0014519300000000, -0.0008920100000000 ] - [ -0.0000648200000000, 0.0000204500000000, 0.0005110000000000 ] - [ -0.0000316000000000, 0.0000645200000000, 0.0001003700000000 ] - [ -0.0002730300000000, 0.0001367500000000, 0.0002160900000000 ] - [ 0.0000163000000000, 0.0000749400000000, 0.0000455700000000 ] - [ 0.0012021000000000, -0.0025064000000000, 0.0010671300000000 ] - [ 0.0003234900000000, 0.0008218000000000, -0.0000288000000000 ] - [ -0.0001414900000000, 0.0000743900000000, -0.0002119700000000 ] - [ 0.0057208500000000, 0.0045781000000000, -0.0542937500000000 ] - [ -0.0003447900000000, -0.0001755800000000, -0.0002163700000000 ] - [ -0.0004384600000000, 0.0000144200000000, 0.0004126300000000 ] - [ -0.0004741100000000, -0.0000642500000000, 0.0000185400000000 ] - [ -0.0005229600000000, 0.0006383300000000, -0.0002220100000000 ] - [ -0.0004468400000000, -0.0000581200000000, 0.0005096500000000 ] - [ -0.0000168500000000, 0.0001484200000000, 0.0005048200000000 ] - [ 0.0013767600000000, -0.0015264400000000, 0.0040546800000000 ] - [ 0.0000583300000000, -0.0001898100000000, -0.0003618100000000 ] - [ -0.0001770600000000, 0.0002306000000000, -0.0000525500000000 ] - [ -0.0000226400000000, -0.0000479100000000, 0.0004035600000000 ] - [ -0.0000899400000000, 0.0001407700000000, -0.0000355100000000 ] - [ 0.0003173900000000, -0.0009846000000000, -0.0004794500000000 ] - [ -0.0003516900000000, -0.0005457900000000, 0.0013161100000000 ] - [ -0.0024101300000000, 0.0011724200000000, 0.0041582100000000 ] - [ -0.0001635300000000, 0.0003136500000000, 0.0000817100000000 ] - [ 0.0003931100000000, 0.0023886300000000, 0.0005210700000000 ] - [ 0.0002166100000000, 0.0004480500000000, 0.0001654500000000 ] - [ -0.0008108000000000, 0.0003887500000000, -0.0006103600000000 ] - [ -0.0001623200000000, 0.0000225800000000, 0.0004384900000000 ] - [ -0.0000487500000000, -0.0000874700000000, 0.0005895300000000 ] - [ -0.0003144800000000, -0.0000210200000000, -0.0001152700000000 ] - [ 0.0005758000000000, -0.0004487700000000, 0.0007718900000000 ] - [ -0.0003856600000000, -0.0013865900000000, 0.0005713100000000 ] - [ -0.0005908800000000, -0.0006199300000000, -0.0005068100000000 ] - [ -0.0003178000000000, 0.0001608900000000, -0.0001667000000000 ] - [ -0.0000349400000000, -0.0000607000000000, 0.0003279000000000 ] - [ 0.0003927000000000, -0.0000979900000000, 0.0016101700000000 ] - [ 0.0006530200000000, 0.0005312400000000, -0.0006831100000000 ] - [ 0.0007136300000000, 0.0004317100000000, -0.0002242000000000 ] - [ 0.0001884400000000, -0.0003181500000000, -0.0000702200000000 ] - [ 0.0002883500000000, 0.0003711800000000, 0.0004502800000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000492900000000, 0.0000399100000000, 0.0001715300000000 ] - [ -0.0008247500000000, -0.0005773400000000, -0.0007738900000000 ] - [ 0.0002408800000000, -0.0000201000000000, -0.0005906700000000 ] - [ -0.0001547900000000, 0.0001514200000000, -0.0000590100000000 ] - [ 0.0000302600000000, 0.0058111500000000, -0.0386362600000000 ] - [ 0.0006308800000000, -0.0002696900000000, 0.0005607600000000 ] - [ 0.0001664900000000, -0.0000815900000000, 0.0000799800000000 ] - [ -0.0004034400000000, -0.0000570600000000, -0.0004014800000000 ] - [ -0.0003542400000000, -0.0002000900000000, 0.0018734400000000 ] - [ 0.0005839600000000, -0.0002616600000000, -0.0006120900000000 ] - [ -0.0004895700000000, 0.0002253800000000, 0.0001649500000000 ] - [ 0.0002072800000000, -0.0001149200000000, -0.0000144900000000 ] - [ -0.0005143900000000, -0.0010942000000000, 0.0000804400000000 ] - [ -0.0000587700000000, 0.0003902100000000, -0.0005519500000000 ] - [ -0.0003163800000000, 0.0001277700000000, 0.0002713000000000 ] - [ -0.0003735800000000, -0.0001558500000000, 0.0002406600000000 ] - [ -0.0002167300000000, 0.0001512600000000, 0.0000488000000000 ] - [ 0.0004963700000000, -0.0021674100000000, -0.0042041100000000 ] - [ 0.0001031800000000, 0.0001858500000000, 0.0000421300000000 ] - [ -0.0000497000000000, 0.0000529600000000, 0.0000410000000000 ] - [ 0.0008562700000000, 0.0001522400000000, 0.0009358900000000 ] - [ -0.0002198900000000, 0.0001763800000000, 0.0002167000000000 ] - [ 0.0010075200000000, 0.0004433100000000, 0.0018945700000000 ] - [ -0.0004238800000000, 0.0005316800000000, -0.0005253900000000 ] - [ 0.0043723200000000, 0.0006595300000000, -0.0031392100000000 ] - [ -0.0000960800000000, -0.0000180200000000, 0.0000074000000000 ] - [ -0.0004395500000000, 0.0003275000000000, -0.0007043100000000 ] - [ 0.0003727300000000, -0.0011236000000000, -0.0006511400000000 ] - [ 0.0002474900000000, 0.0003024000000000, 0.0000616100000000 ] - [ -0.0001172500000000, 0.0000338900000000, 0.0005976700000000 ] - [ -0.0003923200000000, -0.0006949400000000, 0.0011817500000000 ] - [ -0.0000143600000000, 0.0002089300000000, 0.0002995600000000 ] - [ 0.0000706700000000, 0.0014576000000000, 0.0009022700000000 ] - [ 0.0000686600000000, -0.0000146900000000, -0.0005068500000000 ] - [ 0.0000289300000000, -0.0000668900000000, -0.0000996800000000 ] - [ 0.0002776300000000, -0.0001352700000000, -0.0002177000000000 ] - [ -0.0000187700000000, -0.0000718400000000, -0.0000441700000000 ] - [ -0.0011892200000000, 0.0025059500000000, -0.0010962500000000 ] - [ -0.0003218500000000, -0.0008384100000000, 0.0000173800000000 ] - [ 0.0001393800000000, -0.0000778000000000, 0.0002103700000000 ] - [ -0.0058849400000000, -0.0053206700000000, 0.0555517700000000 ] - [ 0.0002056200000000, -0.0003621200000000, 0.0001919700000000 ] - [ 0.0004653800000000, 0.0001299600000000, 0.0001250500000000 ] - [ 0.0004511900000000, -0.0000774500000000, 0.0005228400000000 ] - [ -0.0006289300000000, 0.0005077800000000, 0.0013807500000000 ] - [ -0.0000901100000000, 0.0000354100000000, -0.0003719600000000 ] - [ -0.0000130900000000, -0.0000048600000000, -0.0010389400000000 ] - [ -0.0008692300000000, 0.0015690600000000, -0.0042400500000000 ] - [ -0.0000345000000000, 0.0000538400000000, -0.0001783700000000 ] - [ -0.0003635700000000, -0.0002537900000000, -0.0000906000000000 ] - [ -0.0001194700000000, 0.0005889300000000, -0.0003781700000000 ] - [ 0.0006418300000000, -0.0001162800000000, 0.0001767000000000 ] - [ 0.0008385300000000, -0.0001696500000000, -0.0006771600000000 ] - [ -0.0008033800000000, -0.0006110100000000, -0.0001620600000000 ] - [ 0.0029172800000000, -0.0011799100000000, -0.0042512300000000 ] - [ 0.0003063500000000, 0.0002235900000000, -0.0001110300000000 ] - [ -0.0005398400000000, -0.0029390000000000, -0.0005029400000000 ] - [ -0.0003566100000000, 0.0000913300000000, -0.0001922800000000 ] - [ -0.0003456100000000, 0.0007665400000000, -0.0005445000000000 ] - [ 0.0001369500000000, 0.0001188300000000, 0.0000996500000000 ] - [ 0.0005879700000000, 0.0000616300000000, -0.0004499200000000 ] - [ -0.0002244300000000, 0.0000468300000000, 0.0002577300000000 ] - [ 0.0005791800000000, -0.0007060600000000, 0.0003832500000000 ] - [ 0.0005273100000000, 0.0008592900000000, -0.0005570100000000 ] - [ -0.0005615600000000, -0.0005351700000000, -0.0006516000000000 ] - [ -0.0002207100000000, -0.0001351700000000, 0.0000259900000000 ] - [ 0.0000616000000000, -0.0000806700000000, 0.0002112900000000 ] - [ -0.0002489200000000, 0.0006337600000000, -0.0015651300000000 ] - [ 0.0005022200000000, 0.0006246400000000, -0.0004703000000000 ] - [ 0.0004324900000000, 0.0007413300000000, 0.0013790400000000 ] - [ -0.0000457300000000, -0.0002209900000000, 0.0000453200000000 ] - [ -0.0002639700000000, -0.0002339100000000, -0.0009896200000000 ]- atom: 45 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004910500000000, 0.0002463000000000, 0.0001774600000000 ] - [ -0.0000079800000000, -0.0008300400000000, 0.0000068700000000 ] - [ 0.0551595200000000, 0.0070696300000000, 0.0007327700000000 ] - [ -0.0004508300000000, 0.0001203100000000, -0.0003023700000000 ] - [ 0.0008569400000000, 0.0010623700000000, 0.0007670200000000 ] - [ 0.0002287400000000, -0.0000762400000000, -0.0000517100000000 ] - [ 0.0006094200000000, -0.0001699200000000, -0.0003084800000000 ] - [ -0.0019803800000000, 0.0000230900000000, -0.0006553800000000 ] - [ 0.0002402400000000, 0.0001252400000000, -0.0007093500000000 ] - [ 0.0007920500000000, -0.0007408600000000, -0.0006911100000000 ] - [ -0.0002386200000000, 0.0000403500000000, -0.0000627800000000 ] - [ -0.0005510100000000, 0.0005336200000000, 0.0009116900000000 ] - [ 0.0000544000000000, 0.0001724300000000, -0.0002250000000000 ] - [ -0.0008598300000000, -0.0008960100000000, -0.0001381000000000 ] - [ -0.0007211100000000, 0.0001127500000000, 0.0011207700000000 ] - [ -0.0004317500000000, 0.0002095800000000, -0.0016787300000000 ] - [ 0.0001152700000000, -0.0000571700000000, -0.0007625100000000 ] - [ 0.0010660400000000, 0.0005842800000000, -0.0001686900000000 ] - [ 0.0000457200000000, -0.0000894200000000, 0.0001518900000000 ] - [ -0.0002110000000000, -0.0000855400000000, 0.0002682500000000 ] - [ 0.0000649400000000, 0.0000591300000000, -0.0002154900000000 ] - [ -0.0001561000000000, -0.0002599500000000, 0.0001768000000000 ] - [ 0.0006447100000000, 0.0003367900000000, -0.0003663100000000 ] - [ 0.0002283900000000, -0.0002035700000000, 0.0005878000000000 ] - [ 0.0029197600000000, -0.0005151400000000, 0.0019467800000000 ] - [ -0.0001205600000000, -0.0004005800000000, 0.0000266200000000 ] - [ -0.0004046600000000, -0.0001732200000000, 0.0004165000000000 ] - [ 0.0012229200000000, 0.0006763300000000, 0.0070842000000000 ] - [ 0.0000891500000000, 0.0003248200000000, -0.0001413900000000 ] - [ -0.0000931800000000, -0.0009771700000000, -0.0001933800000000 ] - [ 0.0000017800000000, 0.0002640900000000, 0.0002158400000000 ] - [ -0.0003228700000000, 0.0000444800000000, 0.0000546700000000 ] - [ 0.0000193100000000, -0.0000749700000000, -0.0000564100000000 ] - [ 0.0007445400000000, 0.0016129600000000, -0.0019620200000000 ] - [ -0.0000314100000000, 0.0000139900000000, 0.0001227000000000 ] - [ 0.0001091800000000, 0.0000063000000000, -0.0000220000000000 ] - [ -0.0000682700000000, 0.0000148000000000, -0.0000822900000000 ] - [ -0.0000680200000000, -0.0000084400000000, 0.0000401300000000 ] - [ -0.0008919600000000, 0.0013631900000000, -0.0007454100000000 ] - [ 0.0002873800000000, 0.0008040800000000, -0.0000608400000000 ] - [ 0.0005755000000000, -0.0032963400000000, -0.0002185700000000 ] - [ 0.0003481800000000, -0.0001396500000000, 0.0000532400000000 ] - [ 0.0003322700000000, 0.0003378900000000, 0.0000089000000000 ] - [ 0.0002145300000000, 0.0000908300000000, 0.0005025100000000 ] - [ -0.0768529600000000, -0.0057600000000000, -0.0053948900000000 ] - [ -0.0001703400000000, -0.0000854500000000, -0.0000990400000000 ] - [ -0.0002523200000000, 0.0000251200000000, -0.0000436700000000 ] - [ -0.0005303800000000, 0.0004070600000000, 0.0015179800000000 ] - [ 0.0012969300000000, 0.0022311900000000, -0.0004096600000000 ] - [ -0.0003759700000000, 0.0002166900000000, 0.0000400400000000 ] - [ -0.0001332600000000, 0.0003123700000000, 0.0002402800000000 ] - [ 0.0010085900000000, -0.0001209000000000, -0.0001708400000000 ] - [ 0.0029619300000000, -0.0049934200000000, -0.0049932000000000 ] - [ -0.0006139900000000, -0.0004817200000000, 0.0008060900000000 ] - [ -0.0005346100000000, -0.0002008100000000, -0.0000502400000000 ] - [ 0.0001315400000000, 0.0002216100000000, -0.0001483600000000 ] - [ -0.0003557900000000, -0.0002368800000000, -0.0000697400000000 ] - [ 0.0003015700000000, 0.0006771100000000, 0.0001710300000000 ] - [ 0.0013518000000000, 0.0008025800000000, -0.0005004700000000 ] - [ 0.0006681200000000, 0.0000082200000000, 0.0002841800000000 ] - [ 0.0004628900000000, -0.0002229200000000, 0.0004667200000000 ] - [ -0.0001967500000000, 0.0004952700000000, 0.0000472100000000 ] - [ 0.0003942100000000, -0.0003555000000000, 0.0009343500000000 ] - [ 0.0054028600000000, -0.0003326200000000, -0.0019851000000000 ] - [ -0.0000042400000000, -0.0009342900000000, -0.0007936500000000 ] - [ -0.0003022900000000, 0.0001163900000000, -0.0001596800000000 ] - [ 0.0001502400000000, -0.0002705400000000, 0.0003437500000000 ] - [ -0.0000033600000000, 0.0000806900000000, 0.0000849500000000 ] - [ 0.0006178500000000, 0.0007932900000000, -0.0003561300000000 ] - [ 0.0006642000000000, 0.0004974300000000, 0.0004817700000000 ] - [ 0.0051610100000000, -0.0001139600000000, 0.0044681600000000 ] - [ -0.0000998500000000, -0.0000314300000000, -0.0002669500000000 ]- atom: 45 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000913700000000, -0.0001431400000000, 0.0001723200000000 ] - [ -0.0003400000000000, 0.0004310200000000, 0.0001012300000000 ] - [ -0.0532976300000000, -0.0066532300000000, -0.0010053600000000 ] - [ 0.0001028800000000, 0.0002816600000000, 0.0001920500000000 ] - [ -0.0008492100000000, -0.0010624700000000, -0.0007673900000000 ] - [ -0.0002278600000000, 0.0000733100000000, 0.0000529200000000 ] - [ -0.0002015300000000, 0.0002788400000000, -0.0000456800000000 ] - [ 0.0020919500000000, -0.0003723600000000, 0.0002486600000000 ] - [ 0.0001115600000000, -0.0005270200000000, 0.0005922700000000 ] - [ -0.0009019400000000, 0.0003875800000000, 0.0002833000000000 ] - [ 0.0002374500000000, -0.0000403600000000, 0.0000611000000000 ] - [ 0.0009039800000000, -0.0009360900000000, -0.0007987600000000 ] - [ 0.0002960700000000, 0.0002362500000000, 0.0003349500000000 ] - [ 0.0008612200000000, 0.0008998400000000, 0.0001392200000000 ] - [ 0.0003142200000000, -0.0000003300000000, -0.0007642600000000 ] - [ 0.0000211200000000, -0.0003216700000000, 0.0020327200000000 ] - [ -0.0002210100000000, 0.0004071900000000, 0.0003643800000000 ] - [ -0.0006558800000000, -0.0006921900000000, -0.0001847400000000 ] - [ 0.0003617100000000, -0.0000203100000000, 0.0001995100000000 ] - [ 0.0002112200000000, 0.0000835000000000, -0.0002682100000000 ] - [ -0.0004705900000000, 0.0000513800000000, -0.0001348500000000 ] - [ 0.0001564400000000, 0.0002601300000000, -0.0001745200000000 ] - [ -0.0006466000000000, -0.0003336300000000, 0.0003629300000000 ] - [ -0.0002260700000000, 0.0002046700000000, -0.0005880200000000 ] - [ -0.0025468500000000, 0.0011238700000000, -0.0020639500000000 ] - [ -0.0002308800000000, -0.0000058800000000, -0.0001367500000000 ] - [ 0.0002942000000000, -0.0001781800000000, -0.0000104500000000 ] - [ -0.0010304900000000, -0.0010212800000000, -0.0066162300000000 ] - [ 0.0000214300000000, 0.0000295800000000, -0.0002650600000000 ] - [ -0.0000176400000000, 0.0013260200000000, 0.0005986900000000 ] - [ 0.0001082800000000, 0.0000928300000000, 0.0001872400000000 ] - [ -0.0000336900000000, 0.0003623500000000, 0.0000540900000000 ] - [ -0.0000212000000000, 0.0000765900000000, 0.0000567100000000 ] - [ -0.0007176500000000, -0.0016063200000000, 0.0019690100000000 ] - [ 0.0000305800000000, -0.0000146100000000, -0.0001257700000000 ] - [ -0.0001077900000000, -0.0000030800000000, 0.0000241200000000 ] - [ 0.0000668300000000, -0.0000135500000000, 0.0000828300000000 ] - [ 0.0000708800000000, 0.0000065000000000, -0.0000414300000000 ] - [ 0.0008827900000000, -0.0013714800000000, 0.0007369800000000 ] - [ -0.0002831300000000, -0.0007975200000000, 0.0000588700000000 ] - [ -0.0005922200000000, 0.0031308800000000, -0.0003248800000000 ] - [ -0.0004876700000000, -0.0003974500000000, -0.0000789800000000 ] - [ -0.0003067500000000, -0.0001975900000000, 0.0005304700000000 ] - [ -0.0002389600000000, -0.0002327800000000, 0.0000375200000000 ] - [ 0.0732626100000000, 0.0061180500000000, 0.0064736700000000 ] - [ -0.0003682300000000, 0.0000628900000000, 0.0002415800000000 ] - [ 0.0002265700000000, 0.0001170800000000, -0.0004957500000000 ] - [ 0.0010727300000000, -0.0003853600000000, -0.0016403200000000 ] - [ -0.0012621100000000, -0.0023430500000000, -0.0001289700000000 ] - [ -0.0001635800000000, -0.0002421000000000, -0.0001825500000000 ] - [ -0.0000082300000000, 0.0002279300000000, -0.0002103700000000 ] - [ -0.0004688600000000, 0.0001441800000000, 0.0003145000000000 ] - [ -0.0017926500000000, 0.0038758900000000, 0.0038762300000000 ] - [ -0.0005411500000000, -0.0006735500000000, 0.0003541100000000 ] - [ 0.0010690400000000, 0.0001737800000000, -0.0000969800000000 ] - [ 0.0000094500000000, 0.0003155000000000, 0.0001209400000000 ] - [ 0.0002141000000000, -0.0003025700000000, 0.0000956900000000 ] - [ -0.0004361800000000, -0.0001376800000000, -0.0001988900000000 ] - [ -0.0025139200000000, 0.0003505300000000, -0.0006606700000000 ] - [ -0.0006951700000000, 0.0001307500000000, 0.0002551700000000 ] - [ 0.0000749300000000, 0.0001972800000000, -0.0003245800000000 ] - [ -0.0003419900000000, -0.0004708800000000, 0.0000949600000000 ] - [ 0.0007619500000000, -0.0007991500000000, 0.0002227800000000 ] - [ -0.0052113300000000, -0.0002029300000000, 0.0019534100000000 ] - [ -0.0011504700000000, -0.0002228900000000, -0.0003620600000000 ] - [ -0.0002365700000000, -0.0000918700000000, 0.0000181600000000 ] - [ -0.0001226200000000, 0.0001316900000000, 0.0001933200000000 ] - [ 0.0001447400000000, 0.0004587800000000, -0.0000593700000000 ] - [ 0.0005377600000000, 0.0003615000000000, -0.0007995600000000 ] - [ 0.0004918300000000, 0.0006571400000000, 0.0006735200000000 ] - [ -0.0050781200000000, -0.0004239400000000, -0.0045359000000000 ] - [ 0.0001252700000000, 0.0001715200000000, -0.0002708500000000 ]