# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f5366b63-4c3c-40a6-bec7-7fbe49da7eb1/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 CsBO2 / R-3c (167) / materials id 561725](https://mdr.nims.go.jp/datasets/a7356cd6-a367-4036-a79e-5d29ab34c7c9) ## 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: "R-3c" number: 167 Hall_symbol: "-R 3 2\"c"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.804940850000007, 3.928834429999996, 2.761688199999997 ] # a - [ -6.804940849999993, 3.928834429999996, 2.761688199999997 ] # b - [ 0.000000000000007, -7.857668860000004, 2.761688199999997 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.690785930000002, 0.809214060000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.690785930000000, 0.809214060000002, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.750000000000000, 0.309214070000001, 0.190785940000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.190785940000000, 0.750000000000001, 0.309214070000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.809214060000000, 0.250000000000002, 0.690785930000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.309214070000000, 0.190785940000001, 0.750000000000000 ] mass: 132.905452 - symbol: B # 7 coordinates: [ 0.356612020000000, 0.143387980000001, 0.250000000000000 ] mass: 10.811000 - symbol: B # 8 coordinates: [ 0.856612020000000, 0.750000000000002, 0.643387980000000 ] mass: 10.811000 - symbol: B # 9 coordinates: [ 0.750000000000000, 0.643387980000002, 0.856612020000000 ] mass: 10.811000 - symbol: B # 10 coordinates: [ 0.643387980000000, 0.856612020000002, 0.750000000000000 ] mass: 10.811000 - symbol: B # 11 coordinates: [ 0.250000000000000, 0.356612020000001, 0.143387980000000 ] mass: 10.811000 - symbol: B # 12 coordinates: [ 0.143387980000000, 0.250000000000001, 0.356612020000000 ] mass: 10.811000 - symbol: O # 13 coordinates: [ 0.250000000000000, 0.148114240000001, 0.351885760000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.851885760000000, 0.648114240000002, 0.750000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.750000000000000, 0.851885760000002, 0.648114240000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.750000000000000, 0.545960510000002, 0.954039490000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.454039490000000, 0.045960510000001, 0.250000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.045960510000000, 0.250000000000001, 0.454039490000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.545960510000000, 0.954039490000002, 0.750000000000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.148114240000000, 0.351885760000001, 0.250000000000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.648114240000000, 0.750000000000002, 0.851885760000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.351885760000000, 0.250000000000001, 0.148114240000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.250000000000000, 0.454039490000001, 0.045960510000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.954039490000000, 0.750000000000002, 0.545960510000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.073476024409529, 0.042421402488744, 0.120699119231973 ] # a* - [ -0.073476024409529, 0.042421402488744, 0.120699119231974 ] # b* - [ 0.000000000000000, -0.084842804977489, 0.120699119231973 ] # c*unit_cell: lattice: - [ 13.609881700000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.804940850000000, 11.786503290000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.285064600000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.666666670000000, 0.774119270000000, 0.583333330000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.107452600000000, 0.333333330000000, 0.583333330000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.333333330000000, 0.225880730000000, 0.416666670000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.774119270000000, 0.107452600000000, 0.416666670000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.225880730000000, 0.892547400000000, 0.583333330000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.892547400000000, 0.666666670000000, 0.416666670000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.333333330000000, 0.107452600000000, 0.916666670000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.774119270000000, 0.666666670000000, 0.916666670000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 9 coordinates: [ 0.000000000000000, 0.559214070000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 10 coordinates: [ 0.440785930000000, 0.440785930000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 11 coordinates: [ 0.892547400000000, 0.225880730000000, 0.916666670000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 12 coordinates: [ 0.559214070000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 13 coordinates: [ 0.000000000000000, 0.440785930000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.440785930000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 15 coordinates: [ 0.666666670000000, 0.892547400000000, 0.083333330000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 16 coordinates: [ 0.107452600000000, 0.774119270000000, 0.083333330000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 17 coordinates: [ 0.559214070000000, 0.559214070000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 18 coordinates: [ 0.225880730000000, 0.333333330000000, 0.083333330000000 ] mass: 132.905452 reduced_to: 6 - symbol: B # 19 coordinates: [ 0.106612020000000, 0.000000000000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 20 coordinates: [ 0.106612020000000, 0.106612020000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 20 - symbol: B # 21 coordinates: [ 0.000000000000000, 0.893387980000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 22 coordinates: [ 0.893387980000000, 0.000000000000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 22 - symbol: B # 23 coordinates: [ 0.000000000000000, 0.106612020000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 23 - symbol: B # 24 coordinates: [ 0.893387980000000, 0.893387980000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 24 - symbol: B # 25 coordinates: [ 0.773278690000000, 0.333333330000000, 0.583333330000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 26 coordinates: [ 0.773278690000000, 0.439945350000000, 0.083333330000000 ] mass: 10.811000 reduced_to: 20 - symbol: B # 27 coordinates: [ 0.666666670000000, 0.226721310000000, 0.083333330000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 28 coordinates: [ 0.560054650000000, 0.333333330000000, 0.083333330000000 ] mass: 10.811000 reduced_to: 22 - symbol: B # 29 coordinates: [ 0.666666670000000, 0.439945350000000, 0.583333330000000 ] mass: 10.811000 reduced_to: 23 - symbol: B # 30 coordinates: [ 0.560054650000000, 0.226721310000000, 0.583333330000000 ] mass: 10.811000 reduced_to: 24 - symbol: B # 31 coordinates: [ 0.439945350000000, 0.666666670000000, 0.916666670000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 32 coordinates: [ 0.439945350000000, 0.773278690000000, 0.416666670000000 ] mass: 10.811000 reduced_to: 20 - symbol: B # 33 coordinates: [ 0.333333330000000, 0.560054650000000, 0.416666670000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 34 coordinates: [ 0.226721310000000, 0.666666670000000, 0.416666670000000 ] mass: 10.811000 reduced_to: 22 - symbol: B # 35 coordinates: [ 0.333333330000000, 0.773278690000000, 0.916666670000000 ] mass: 10.811000 reduced_to: 23 - symbol: B # 36 coordinates: [ 0.226721310000000, 0.560054650000000, 0.916666670000000 ] mass: 10.811000 reduced_to: 24 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.898114240000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.101885760000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.000000000000000, 0.101885760000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.000000000000000, 0.795960510000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.204039490000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.795960510000000, 0.795960510000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.795960510000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.898114240000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.898114240000000, 0.898114240000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.101885760000000, 0.101885760000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.204039490000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.204039490000000, 0.204039490000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.666666670000000, 0.231447580000000, 0.583333330000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 50 coordinates: [ 0.768552420000000, 0.333333330000000, 0.083333330000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 51 coordinates: [ 0.666666670000000, 0.435219090000000, 0.083333330000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 52 coordinates: [ 0.666666670000000, 0.129293840000000, 0.083333330000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 53 coordinates: [ 0.870706160000000, 0.333333330000000, 0.583333330000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 54 coordinates: [ 0.462627170000000, 0.129293840000000, 0.583333330000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 55 coordinates: [ 0.462627170000000, 0.333333330000000, 0.083333330000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 56 coordinates: [ 0.564780910000000, 0.333333330000000, 0.583333330000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 57 coordinates: [ 0.564780910000000, 0.231447580000000, 0.083333330000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 58 coordinates: [ 0.768552420000000, 0.435219090000000, 0.583333330000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 59 coordinates: [ 0.666666670000000, 0.537372830000000, 0.583333330000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 60 coordinates: [ 0.870706160000000, 0.537372830000000, 0.083333330000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 61 coordinates: [ 0.333333330000000, 0.564780910000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 62 coordinates: [ 0.435219090000000, 0.666666670000000, 0.416666670000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 63 coordinates: [ 0.333333330000000, 0.768552420000000, 0.416666670000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 64 coordinates: [ 0.333333330000000, 0.462627170000000, 0.416666670000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 65 coordinates: [ 0.537372830000000, 0.666666670000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 66 coordinates: [ 0.129293840000000, 0.462627170000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 67 coordinates: [ 0.129293840000000, 0.666666670000000, 0.416666670000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 68 coordinates: [ 0.231447580000000, 0.666666670000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 69 coordinates: [ 0.231447580000000, 0.564780910000000, 0.416666670000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 70 coordinates: [ 0.435219090000000, 0.768552420000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 71 coordinates: [ 0.333333330000000, 0.870706160000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 72 coordinates: [ 0.537372830000000, 0.870706160000000, 0.416666670000000 ] mass: 15.999400 reduced_to: 48supercell: lattice: - [ 13.609881700000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.804940850000000, 11.786503290000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.570129200000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.666666670000000, 0.774119270000000, 0.291666665000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.666666670000000, 0.774119270000000, 0.791666665000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.107452600000000, 0.333333330000000, 0.291666665000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.107452600000000, 0.333333330000000, 0.791666665000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 5 coordinates: [ 0.333333330000000, 0.225880730000000, 0.208333335000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.333333330000000, 0.225880730000000, 0.708333335000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.774119270000000, 0.107452600000000, 0.208333335000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.774119270000000, 0.107452600000000, 0.708333335000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.225880730000000, 0.892547400000000, 0.291666665000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.225880730000000, 0.892547400000000, 0.791666665000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.892547400000000, 0.666666670000000, 0.208333335000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.892547400000000, 0.666666670000000, 0.708333335000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 13 coordinates: [ 0.333333330000000, 0.107452600000000, 0.458333335000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.333333330000000, 0.107452600000000, 0.958333335000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 15 coordinates: [ 0.774119270000000, 0.666666670000000, 0.458333335000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 16 coordinates: [ 0.774119270000000, 0.666666670000000, 0.958333335000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 17 coordinates: [ 0.000000000000000, 0.559214070000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 18 coordinates: [ 0.000000000000000, 0.559214070000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 19 coordinates: [ 0.440785930000000, 0.440785930000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 20 coordinates: [ 0.440785930000000, 0.440785930000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 21 coordinates: [ 0.892547400000000, 0.225880730000000, 0.458333335000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 22 coordinates: [ 0.892547400000000, 0.225880730000000, 0.958333335000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 23 coordinates: [ 0.559214070000000, 0.000000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 24 coordinates: [ 0.559214070000000, 0.000000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 25 coordinates: [ 0.000000000000000, 0.440785930000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 26 coordinates: [ 0.000000000000000, 0.440785930000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 27 coordinates: [ 0.440785930000000, 0.000000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 28 coordinates: [ 0.440785930000000, 0.000000000000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 29 coordinates: [ 0.666666670000000, 0.892547400000000, 0.041666665000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 30 coordinates: [ 0.666666670000000, 0.892547400000000, 0.541666665000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 31 coordinates: [ 0.107452600000000, 0.774119270000000, 0.041666665000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 32 coordinates: [ 0.107452600000000, 0.774119270000000, 0.541666665000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 33 coordinates: [ 0.559214070000000, 0.559214070000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 34 coordinates: [ 0.559214070000000, 0.559214070000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 35 coordinates: [ 0.225880730000000, 0.333333330000000, 0.041666665000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 36 coordinates: [ 0.225880730000000, 0.333333330000000, 0.541666665000000 ] mass: 132.905452 reduced_to: 11 - symbol: B # 37 coordinates: [ 0.106612020000000, 0.000000000000000, 0.125000000000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 38 coordinates: [ 0.106612020000000, 0.000000000000000, 0.625000000000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 39 coordinates: [ 0.106612020000000, 0.106612020000000, 0.375000000000000 ] mass: 10.811000 reduced_to: 39 - symbol: B # 40 coordinates: [ 0.106612020000000, 0.106612020000000, 0.875000000000000 ] mass: 10.811000 reduced_to: 39 - symbol: B # 41 coordinates: [ 0.000000000000000, 0.893387980000000, 0.375000000000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 42 coordinates: [ 0.000000000000000, 0.893387980000000, 0.875000000000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 43 coordinates: [ 0.893387980000000, 0.000000000000000, 0.375000000000000 ] mass: 10.811000 reduced_to: 43 - symbol: B # 44 coordinates: [ 0.893387980000000, 0.000000000000000, 0.875000000000000 ] mass: 10.811000 reduced_to: 43 - symbol: B # 45 coordinates: [ 0.000000000000000, 0.106612020000000, 0.125000000000000 ] mass: 10.811000 reduced_to: 45 - symbol: B # 46 coordinates: [ 0.000000000000000, 0.106612020000000, 0.625000000000000 ] mass: 10.811000 reduced_to: 45 - symbol: B # 47 coordinates: [ 0.893387980000000, 0.893387980000000, 0.125000000000000 ] mass: 10.811000 reduced_to: 47 - symbol: B # 48 coordinates: [ 0.893387980000000, 0.893387980000000, 0.625000000000000 ] mass: 10.811000 reduced_to: 47 - symbol: B # 49 coordinates: [ 0.773278690000000, 0.333333330000000, 0.291666665000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 50 coordinates: [ 0.773278690000000, 0.333333330000000, 0.791666665000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 51 coordinates: [ 0.773278690000000, 0.439945350000000, 0.041666665000000 ] mass: 10.811000 reduced_to: 39 - symbol: B # 52 coordinates: [ 0.773278690000000, 0.439945350000000, 0.541666665000000 ] mass: 10.811000 reduced_to: 39 - symbol: B # 53 coordinates: [ 0.666666670000000, 0.226721310000000, 0.041666665000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 54 coordinates: [ 0.666666670000000, 0.226721310000000, 0.541666665000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 55 coordinates: [ 0.560054650000000, 0.333333330000000, 0.041666665000000 ] mass: 10.811000 reduced_to: 43 - symbol: B # 56 coordinates: [ 0.560054650000000, 0.333333330000000, 0.541666665000000 ] mass: 10.811000 reduced_to: 43 - symbol: B # 57 coordinates: [ 0.666666670000000, 0.439945350000000, 0.291666665000000 ] mass: 10.811000 reduced_to: 45 - symbol: B # 58 coordinates: [ 0.666666670000000, 0.439945350000000, 0.791666665000000 ] mass: 10.811000 reduced_to: 45 - symbol: B # 59 coordinates: [ 0.560054650000000, 0.226721310000000, 0.291666665000000 ] mass: 10.811000 reduced_to: 47 - symbol: B # 60 coordinates: [ 0.560054650000000, 0.226721310000000, 0.791666665000000 ] mass: 10.811000 reduced_to: 47 - symbol: B # 61 coordinates: [ 0.439945350000000, 0.666666670000000, 0.458333335000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 62 coordinates: [ 0.439945350000000, 0.666666670000000, 0.958333335000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 63 coordinates: [ 0.439945350000000, 0.773278690000000, 0.208333335000000 ] mass: 10.811000 reduced_to: 39 - symbol: B # 64 coordinates: [ 0.439945350000000, 0.773278690000000, 0.708333335000000 ] mass: 10.811000 reduced_to: 39 - symbol: B # 65 coordinates: [ 0.333333330000000, 0.560054650000000, 0.208333335000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 66 coordinates: [ 0.333333330000000, 0.560054650000000, 0.708333335000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 67 coordinates: [ 0.226721310000000, 0.666666670000000, 0.208333335000000 ] mass: 10.811000 reduced_to: 43 - symbol: B # 68 coordinates: [ 0.226721310000000, 0.666666670000000, 0.708333335000000 ] mass: 10.811000 reduced_to: 43 - symbol: B # 69 coordinates: [ 0.333333330000000, 0.773278690000000, 0.458333335000000 ] mass: 10.811000 reduced_to: 45 - symbol: B # 70 coordinates: [ 0.333333330000000, 0.773278690000000, 0.958333335000000 ] mass: 10.811000 reduced_to: 45 - symbol: B # 71 coordinates: [ 0.226721310000000, 0.560054650000000, 0.458333335000000 ] mass: 10.811000 reduced_to: 47 - symbol: B # 72 coordinates: [ 0.226721310000000, 0.560054650000000, 0.958333335000000 ] mass: 10.811000 reduced_to: 47 - symbol: O # 73 coordinates: [ 0.000000000000000, 0.898114240000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.000000000000000, 0.898114240000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.101885760000000, 0.000000000000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.101885760000000, 0.000000000000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 77 coordinates: [ 0.000000000000000, 0.101885760000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.000000000000000, 0.101885760000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.795960510000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.000000000000000, 0.795960510000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.204039490000000, 0.000000000000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.204039490000000, 0.000000000000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.795960510000000, 0.795960510000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 84 coordinates: [ 0.795960510000000, 0.795960510000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 85 coordinates: [ 0.795960510000000, 0.000000000000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.795960510000000, 0.000000000000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.898114240000000, 0.000000000000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 87 - symbol: O # 88 coordinates: [ 0.898114240000000, 0.000000000000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 87 - symbol: O # 89 coordinates: [ 0.898114240000000, 0.898114240000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.898114240000000, 0.898114240000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.101885760000000, 0.101885760000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.101885760000000, 0.101885760000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.000000000000000, 0.204039490000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.000000000000000, 0.204039490000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.204039490000000, 0.204039490000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 95 - symbol: O # 96 coordinates: [ 0.204039490000000, 0.204039490000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 95 - symbol: O # 97 coordinates: [ 0.666666670000000, 0.231447580000000, 0.291666665000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 98 coordinates: [ 0.666666670000000, 0.231447580000000, 0.791666665000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 99 coordinates: [ 0.768552420000000, 0.333333330000000, 0.041666665000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 100 coordinates: [ 0.768552420000000, 0.333333330000000, 0.541666665000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 101 coordinates: [ 0.666666670000000, 0.435219090000000, 0.041666665000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 102 coordinates: [ 0.666666670000000, 0.435219090000000, 0.541666665000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 103 coordinates: [ 0.666666670000000, 0.129293840000000, 0.041666665000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 104 coordinates: [ 0.666666670000000, 0.129293840000000, 0.541666665000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 105 coordinates: [ 0.870706160000000, 0.333333330000000, 0.291666665000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 106 coordinates: [ 0.870706160000000, 0.333333330000000, 0.791666665000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 107 coordinates: [ 0.462627170000000, 0.129293840000000, 0.291666665000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 108 coordinates: [ 0.462627170000000, 0.129293840000000, 0.791666665000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 109 coordinates: [ 0.462627170000000, 0.333333330000000, 0.041666665000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 110 coordinates: [ 0.462627170000000, 0.333333330000000, 0.541666665000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 111 coordinates: [ 0.564780910000000, 0.333333330000000, 0.291666665000000 ] mass: 15.999400 reduced_to: 87 - symbol: O # 112 coordinates: [ 0.564780910000000, 0.333333330000000, 0.791666665000000 ] mass: 15.999400 reduced_to: 87 - symbol: O # 113 coordinates: [ 0.564780910000000, 0.231447580000000, 0.041666665000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 114 coordinates: [ 0.564780910000000, 0.231447580000000, 0.541666665000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 115 coordinates: [ 0.768552420000000, 0.435219090000000, 0.291666665000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 116 coordinates: [ 0.768552420000000, 0.435219090000000, 0.791666665000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 117 coordinates: [ 0.666666670000000, 0.537372830000000, 0.291666665000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 118 coordinates: [ 0.666666670000000, 0.537372830000000, 0.791666665000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 119 coordinates: [ 0.870706160000000, 0.537372830000000, 0.041666665000000 ] mass: 15.999400 reduced_to: 95 - symbol: O # 120 coordinates: [ 0.870706160000000, 0.537372830000000, 0.541666665000000 ] mass: 15.999400 reduced_to: 95 - symbol: O # 121 coordinates: [ 0.333333330000000, 0.564780910000000, 0.458333335000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 122 coordinates: [ 0.333333330000000, 0.564780910000000, 0.958333335000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 123 coordinates: [ 0.435219090000000, 0.666666670000000, 0.208333335000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 124 coordinates: [ 0.435219090000000, 0.666666670000000, 0.708333335000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 125 coordinates: [ 0.333333330000000, 0.768552420000000, 0.208333335000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 126 coordinates: [ 0.333333330000000, 0.768552420000000, 0.708333335000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 127 coordinates: [ 0.333333330000000, 0.462627170000000, 0.208333335000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 128 coordinates: [ 0.333333330000000, 0.462627170000000, 0.708333335000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 129 coordinates: [ 0.537372830000000, 0.666666670000000, 0.458333335000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 130 coordinates: [ 0.537372830000000, 0.666666670000000, 0.958333335000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 131 coordinates: [ 0.129293840000000, 0.462627170000000, 0.458333335000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 132 coordinates: [ 0.129293840000000, 0.462627170000000, 0.958333335000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 133 coordinates: [ 0.129293840000000, 0.666666670000000, 0.208333335000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 134 coordinates: [ 0.129293840000000, 0.666666670000000, 0.708333335000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 135 coordinates: [ 0.231447580000000, 0.666666670000000, 0.458333335000000 ] mass: 15.999400 reduced_to: 87 - symbol: O # 136 coordinates: [ 0.231447580000000, 0.666666670000000, 0.958333335000000 ] mass: 15.999400 reduced_to: 87 - symbol: O # 137 coordinates: [ 0.231447580000000, 0.564780910000000, 0.208333335000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 138 coordinates: [ 0.231447580000000, 0.564780910000000, 0.708333335000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 139 coordinates: [ 0.435219090000000, 0.768552420000000, 0.458333335000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 140 coordinates: [ 0.435219090000000, 0.768552420000000, 0.958333335000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 141 coordinates: [ 0.333333330000000, 0.870706160000000, 0.458333335000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 142 coordinates: [ 0.333333330000000, 0.870706160000000, 0.958333335000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 143 coordinates: [ 0.537372830000000, 0.870706160000000, 0.208333335000000 ] mass: 15.999400 reduced_to: 95 - symbol: O # 144 coordinates: [ 0.537372830000000, 0.870706160000000, 0.708333335000000 ] mass: 15.999400 reduced_to: 95displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0260548000000000, -0.0015868200000000, -0.0106090900000000 ] - [ -0.0005538300000000, 0.0007160100000000, 0.0000616800000000 ] - [ 0.0009946400000000, 0.0006291200000000, -0.0002468100000000 ] - [ 0.0008386600000000, 0.0000479000000000, 0.0000531100000000 ] - [ 0.0004112000000000, -0.0004785600000000, -0.0000840600000000 ] - [ 0.0004334000000000, -0.0006779300000000, 0.0000431200000000 ] - [ -0.0005999200000000, -0.0002991700000000, 0.0000966000000000 ] - [ 0.0003333000000000, 0.0006807000000000, 0.0000287400000000 ] - [ 0.0006607500000000, -0.0008206800000000, -0.0002661100000000 ] - [ -0.0003099700000000, -0.0007094600000000, 0.0000468000000000 ] - [ 0.0018512900000000, -0.0011268300000000, -0.0012553400000000 ] - [ -0.0007712500000000, -0.0000441300000000, 0.0001713300000000 ] - [ -0.0000592800000000, 0.0007171900000000, 0.0000522200000000 ] - [ -0.0002804500000000, 0.0007177500000000, 0.0000385000000000 ] - [ 0.0025679700000000, -0.0022756500000000, 0.0044250000000000 ] - [ 0.0007124000000000, -0.0001425100000000, -0.0003052800000000 ] - [ 0.0011002500000000, -0.0008793400000000, 0.0000423100000000 ] - [ 0.0005226200000000, -0.0007304200000000, 0.0000159700000000 ] - [ -0.0006020000000000, 0.0015350400000000, -0.0001816200000000 ] - [ 0.0003334200000000, 0.0007533800000000, 0.0000643600000000 ] - [ -0.0006082600000000, -0.0005411000000000, 0.0000957700000000 ] - [ -0.0004819700000000, -0.0007128400000000, 0.0000116400000000 ] - [ 0.0002698900000000, -0.0020252000000000, -0.0011573200000000 ] - [ -0.0008326500000000, -0.0000799600000000, 0.0001250900000000 ] - [ -0.0000598100000000, 0.0007917600000000, 0.0000534600000000 ] - [ -0.0002803700000000, 0.0007334900000000, 0.0000337300000000 ] - [ 0.0015078300000000, -0.0006789500000000, 0.0004904300000000 ] - [ 0.0009221900000000, -0.0000972600000000, -0.0001352300000000 ] - [ -0.0006721900000000, -0.0009312700000000, 0.0007810000000000 ] - [ -0.0004140100000000, -0.0010845700000000, -0.0004427700000000 ] - [ 0.0009154300000000, 0.0006818000000000, -0.0001148300000000 ] - [ 0.0009147500000000, 0.0007110000000000, 0.0001595200000000 ] - [ -0.0024760700000000, -0.0006398600000000, 0.0001151100000000 ] - [ -0.0007441200000000, -0.0006987900000000, -0.0000039600000000 ] - [ -0.0007869100000000, 0.0003016500000000, 0.0001300900000000 ] - [ -0.0008123600000000, 0.0002877400000000, -0.0000381100000000 ] - [ 0.0018749600000000, 0.0010435600000000, -0.0001117500000000 ] - [ 0.0009210000000000, 0.0002214200000000, 0.0000938400000000 ] - [ 0.0010802200000000, 0.0023841000000000, 0.0000481600000000 ] - [ 0.0003657100000000, 0.0007614800000000, -0.0000183000000000 ] - [ 0.0049550700000000, 0.0004996200000000, 0.0005689300000000 ] - [ 0.0003568100000000, -0.0004907900000000, -0.0000496000000000 ] - [ -0.0026538200000000, 0.0066489000000000, 0.0020419200000000 ] - [ -0.0009686400000000, 0.0001173600000000, -0.0000490000000000 ] - [ -0.0001628400000000, 0.0022599000000000, -0.0000907000000000 ] - [ -0.0003703400000000, 0.0008309800000000, 0.0000935000000000 ] - [ 0.0012721300000000, 0.0018316300000000, -0.0019004600000000 ] - [ -0.0003566000000000, -0.0003171000000000, 0.0001754100000000 ] - [ 0.0012305400000000, -0.0012461600000000, -0.0000286600000000 ] - [ 0.0006944400000000, -0.0001078400000000, 0.0000134400000000 ] - [ 0.0001940000000000, -0.0000211800000000, -0.0000471800000000 ] - [ 0.0003788900000000, -0.0000491800000000, 0.0000654000000000 ] - [ 0.0003760200000000, -0.0010979900000000, -0.0000043300000000 ] - [ 0.0004307300000000, -0.0012094900000000, 0.0000053400000000 ] - [ -0.0008078100000000, -0.0003354700000000, -0.0000306100000000 ] - [ -0.0010498900000000, -0.0004916300000000, 0.0000349000000000 ] - [ 0.0009989700000000, -0.0024821400000000, 0.0000317400000000 ] - [ -0.0003721400000000, 0.0004818200000000, 0.0000195700000000 ] - [ -0.0001194700000000, -0.0019477200000000, -0.0000129600000000 ] - [ -0.0003543600000000, -0.0006979900000000, 0.0000142800000000 ] - [ 0.0016545700000000, 0.0016519900000000, -0.0020165800000000 ] - [ 0.0005118200000000, 0.0001555800000000, 0.0002314000000000 ] - [ 0.0097841000000000, 0.0012246200000000, 0.0038932300000000 ] - [ 0.0003688300000000, 0.0005911000000000, -0.0000599500000000 ] - [ 0.0029639600000000, 0.0047646200000000, 0.0003433100000000 ] - [ 0.0003630700000000, -0.0004668500000000, -0.0000376300000000 ] - [ 0.0022659900000000, 0.0009789900000000, 0.0000279700000000 ] - [ -0.0004356900000000, 0.0000516200000000, -0.0000268200000000 ] - [ 0.0016577000000000, 0.0004479100000000, -0.0001541000000000 ] - [ -0.0000434800000000, 0.0005810100000000, 0.0001473700000000 ] - [ 0.0006755700000000, 0.0001826500000000, -0.0001405100000000 ] - [ -0.0001255700000000, -0.0004085500000000, 0.0001136300000000 ] - [ -0.0010520100000000, -0.0011929100000000, 0.0004981800000000 ] - [ 0.0000053500000000, -0.0003674600000000, -0.0001582400000000 ] - [ -0.0009932300000000, -0.0018041700000000, -0.0000306900000000 ] - [ 0.0002296700000000, -0.0001225300000000, 0.0000217500000000 ] - [ -0.0003821900000000, -0.0015325400000000, -0.0001476700000000 ] - [ -0.0000785100000000, 0.0001756400000000, 0.0000246500000000 ] - [ -0.0022440000000000, 0.0002107400000000, -0.0004563300000000 ] - [ -0.0000159100000000, -0.0001364300000000, 0.0000317700000000 ] - [ -0.0008600400000000, -0.0002408000000000, 0.0000416700000000 ] - [ -0.0001193100000000, -0.0000782900000000, -0.0000793600000000 ] - [ 0.0009268700000000, -0.0003451600000000, 0.0008588300000000 ] - [ 0.0001616900000000, -0.0002999500000000, -0.0004339400000000 ] - [ 0.0033958200000000, -0.0013976400000000, -0.0002416200000000 ] - [ 0.0001369000000000, 0.0000222800000000, -0.0001214700000000 ] - [ -0.0002008000000000, -0.0018709900000000, 0.0005697600000000 ] - [ -0.0001533700000000, -0.0002110700000000, -0.0000772400000000 ] - [ 0.0024969300000000, 0.0004403000000000, 0.0011883100000000 ] - [ -0.0000329800000000, -0.0003308400000000, 0.0000678400000000 ] - [ -0.0001148200000000, -0.0003709000000000, 0.0000797100000000 ] - [ 0.0001047100000000, 0.0000862300000000, -0.0000593500000000 ] - [ 0.0003172700000000, -0.0007857400000000, -0.0000486500000000 ] - [ -0.0000056100000000, -0.0000761900000000, -0.0000756000000000 ] - [ -0.0004912700000000, -0.0010690300000000, 0.0000439500000000 ] - [ -0.0000031100000000, -0.0000367400000000, -0.0000574500000000 ] - [ 0.0000760200000000, 0.0006393300000000, -0.0000593900000000 ] - [ 0.0001442000000000, -0.0001401200000000, -0.0000225100000000 ] - [ 0.0002481600000000, 0.0004712600000000, -0.0000099800000000 ] - [ 0.0002299000000000, 0.0005483100000000, -0.0000382300000000 ] - [ 0.0001253800000000, 0.0004793700000000, 0.0000336800000000 ] - [ 0.0000692900000000, 0.0007736600000000, -0.0002380000000000 ] - [ 0.0000392200000000, 0.0003227200000000, -0.0001885900000000 ] - [ 0.0000590800000000, 0.0004018000000000, 0.0002575400000000 ] - [ -0.0003545900000000, 0.0003996600000000, 0.0001848300000000 ] - [ 0.0000671300000000, 0.0000370200000000, -0.0000245100000000 ] - [ -0.0002459100000000, 0.0008317300000000, -0.0000169200000000 ] - [ -0.0000648400000000, 0.0000068500000000, -0.0000169600000000 ] - [ -0.0000014600000000, 0.0000031300000000, -0.0000178700000000 ] - [ 0.0001624100000000, 0.0000401500000000, 0.0000499500000000 ] - [ -0.0002062400000000, 0.0020425200000000, -0.0000293600000000 ] - [ -0.0002361500000000, 0.0000969900000000, -0.0000256700000000 ] - [ -0.0001855300000000, 0.0000736000000000, -0.0000534000000000 ] - [ -0.0001916700000000, 0.0000747200000000, 0.0000033800000000 ] - [ -0.0010552700000000, 0.0014813300000000, -0.0000879300000000 ] - [ 0.0001108900000000, 0.0002933600000000, -0.0000253400000000 ] - [ 0.0005070000000000, 0.0016059500000000, 0.0002798100000000 ] - [ 0.0000261800000000, 0.0001620600000000, 0.0000235100000000 ] - [ -0.0000085000000000, 0.0005487500000000, 0.0003567000000000 ] - [ -0.0003047300000000, 0.0005818900000000, -0.0003228600000000 ] - [ -0.0006013800000000, -0.0009750400000000, 0.0003419300000000 ] - [ 0.0000460900000000, -0.0003094800000000, -0.0001441000000000 ] - [ 0.0026315400000000, -0.0017280100000000, 0.0011174500000000 ] - [ 0.0002435800000000, -0.0000612400000000, 0.0000506400000000 ] - [ -0.0036643500000000, -0.0007040900000000, -0.0003470800000000 ] - [ -0.0002267000000000, 0.0001603400000000, 0.0000383600000000 ] - [ 0.0003497700000000, -0.0028395100000000, -0.0001937500000000 ] - [ 0.0000784400000000, -0.0001413500000000, -0.0000109500000000 ] - [ 0.0017777900000000, -0.0002559100000000, 0.0004992800000000 ] - [ 0.0003303400000000, -0.0001102800000000, -0.0002035700000000 ] - [ -0.0006064900000000, -0.0006662500000000, 0.0000366000000000 ] - [ -0.0001877200000000, -0.0002061800000000, -0.0000838600000000 ] - [ -0.0023453500000000, -0.0001752700000000, 0.0000750900000000 ] - [ -0.0002825000000000, -0.0000066800000000, -0.0000580000000000 ] - [ -0.0009711300000000, -0.0004764200000000, 0.0000664400000000 ] - [ -0.0004046400000000, -0.0000822700000000, -0.0000723600000000 ] - [ -0.0021725300000000, -0.0010456700000000, -0.0000378900000000 ] - [ -0.0002097700000000, -0.0002293600000000, 0.0000192100000000 ] - [ -0.0012038600000000, 0.0000478800000000, 0.0012205300000000 ] - [ 0.0000534000000000, 0.0001594800000000, -0.0002365800000000 ] - [ -0.0010434700000000, 0.0004210700000000, 0.0002537200000000 ] - [ -0.0002658900000000, 0.0000899900000000, -0.0001772300000000 ] - [ 0.0031272800000000, 0.0002373000000000, 0.0008773400000000 ] - [ 0.0000653100000000, 0.0000711000000000, 0.0000388500000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0260758700000000, 0.0028324800000000, 0.0107788700000000 ] - [ -0.0002729200000000, 0.0007126500000000, -0.0000622200000000 ] - [ 0.0006490900000000, -0.0006287900000000, 0.0002493400000000 ] - [ 0.0008046900000000, -0.0000436500000000, -0.0000536500000000 ] - [ 0.0004079400000000, -0.0009477200000000, 0.0000838500000000 ] - [ 0.0003851200000000, -0.0007491600000000, -0.0000445900000000 ] - [ 0.0014305500000000, 0.0017246800000000, -0.0000923100000000 ] - [ 0.0004885100000000, 0.0007489600000000, -0.0000304200000000 ] - [ -0.0014918400000000, -0.0006057600000000, 0.0002679300000000 ] - [ -0.0005197500000000, -0.0007178300000000, -0.0000472300000000 ] - [ -0.0034850600000000, 0.0011106300000000, 0.0012434700000000 ] - [ -0.0008823500000000, 0.0000423200000000, -0.0001727600000000 ] - [ -0.0007676500000000, 0.0007144600000000, -0.0000507100000000 ] - [ -0.0005466300000000, 0.0007129000000000, -0.0000389200000000 ] - [ -0.0009192000000000, 0.0022578500000000, -0.0043797200000000 ] - [ 0.0009306900000000, 0.0001452200000000, 0.0003047600000000 ] - [ -0.0002823000000000, -0.0005511400000000, -0.0000408100000000 ] - [ 0.0002953500000000, -0.0006979400000000, -0.0000179200000000 ] - [ 0.0014309200000000, -0.0000922100000000, 0.0001809900000000 ] - [ 0.0004885200000000, 0.0006780900000000, -0.0000651500000000 ] - [ -0.0002203400000000, -0.0008909800000000, -0.0000961800000000 ] - [ -0.0003470900000000, -0.0007168900000000, -0.0000122100000000 ] - [ -0.0019235600000000, 0.0020375600000000, 0.0011700300000000 ] - [ -0.0008196000000000, 0.0000783000000000, -0.0001265900000000 ] - [ -0.0007676300000000, 0.0006355000000000, -0.0000537400000000 ] - [ -0.0005464100000000, 0.0006958200000000, -0.0000333600000000 ] - [ 0.0001322400000000, 0.0006882600000000, -0.0004946200000000 ] - [ 0.0007228400000000, 0.0001008700000000, 0.0001359700000000 ] - [ 0.0014973500000000, -0.0004979500000000, -0.0007802200000000 ] - [ 0.0012370000000000, -0.0003479900000000, 0.0004307800000000 ] - [ -0.0000949600000000, 0.0007493300000000, 0.0001123000000000 ] - [ -0.0000945100000000, 0.0007193700000000, -0.0001580500000000 ] - [ 0.0016517700000000, -0.0007735300000000, -0.0000962800000000 ] - [ -0.0000858900000000, -0.0007298300000000, 0.0000016000000000 ] - [ -0.0008646800000000, -0.0003036600000000, -0.0001315400000000 ] - [ -0.0008393000000000, -0.0002886300000000, 0.0000376300000000 ] - [ -0.0005228200000000, -0.0010369000000000, 0.0001110600000000 ] - [ 0.0004286000000000, -0.0002180400000000, -0.0000943100000000 ] - [ -0.0004134700000000, -0.0012069000000000, -0.0000470800000000 ] - [ 0.0003065100000000, 0.0004115700000000, 0.0000186200000000 ] - [ -0.0042744600000000, -0.0016533500000000, -0.0005544700000000 ] - [ 0.0003145000000000, -0.0006848400000000, 0.0000495500000000 ] - [ 0.0012464900000000, -0.0066236400000000, -0.0020265400000000 ] - [ -0.0003921800000000, -0.0001194400000000, 0.0000491700000000 ] - [ -0.0005199700000000, -0.0010845500000000, 0.0000905100000000 ] - [ -0.0003109100000000, 0.0003438900000000, -0.0000941800000000 ] - [ -0.0019587900000000, -0.0029949900000000, 0.0018798800000000 ] - [ -0.0003271400000000, -0.0008552200000000, -0.0001763700000000 ] - [ 0.0001207800000000, 0.0012558600000000, 0.0000283600000000 ] - [ 0.0006561600000000, 0.0001160800000000, -0.0000142000000000 ] - [ 0.0004734600000000, 0.0011984400000000, 0.0000476800000000 ] - [ 0.0002908600000000, 0.0012298700000000, -0.0000650300000000 ] - [ 0.0002904200000000, -0.0000772600000000, 0.0000045100000000 ] - [ 0.0002357900000000, 0.0000355000000000, -0.0000051700000000 ] - [ -0.0005681300000000, 0.0003400900000000, 0.0000311700000000 ] - [ -0.0003245600000000, 0.0004965300000000, -0.0000346400000000 ] - [ -0.0016946600000000, 0.0036653600000000, -0.0000311800000000 ] - [ -0.0003192100000000, 0.0007045400000000, -0.0000201200000000 ] - [ -0.0005685800000000, 0.0007831900000000, 0.0000123400000000 ] - [ -0.0003327600000000, -0.0004733300000000, -0.0000152300000000 ] - [ -0.0002621500000000, -0.0016642700000000, 0.0020354200000000 ] - [ 0.0008575300000000, -0.0001580900000000, -0.0002333500000000 ] - [ -0.0092451800000000, -0.0000629600000000, -0.0039939200000000 ] - [ 0.0003127800000000, 0.0005841800000000, 0.0000603300000000 ] - [ -0.0023012100000000, -0.0059884500000000, -0.0003516400000000 ] - [ 0.0003208300000000, -0.0007170500000000, 0.0000374200000000 ] - [ -0.0036384100000000, -0.0009967400000000, -0.0000275200000000 ] - [ -0.0009222200000000, -0.0000583400000000, 0.0000269700000000 ] - [ -0.0023356500000000, 0.0007285300000000, 0.0001551700000000 ] - [ -0.0006313700000000, 0.0005961500000000, -0.0001488800000000 ] - [ -0.0013499000000000, -0.0013640300000000, 0.0001408400000000 ] - [ -0.0005527300000000, -0.0007705300000000, -0.0001150600000000 ] - [ 0.0012918700000000, 0.0007704800000000, -0.0004929600000000 ] - [ 0.0002347600000000, -0.0000539800000000, 0.0001580200000000 ] - [ 0.0014806200000000, 0.0018008200000000, 0.0000264800000000 ] - [ 0.0002560300000000, 0.0001253900000000, -0.0000217100000000 ] - [ 0.0001498900000000, 0.0019564300000000, 0.0001451100000000 ] - [ -0.0001681400000000, 0.0002500000000000, -0.0000245000000000 ] - [ 0.0023205600000000, -0.0003662200000000, 0.0004473400000000 ] - [ 0.0000994200000000, -0.0000129900000000, -0.0000311000000000 ] - [ 0.0010307200000000, 0.0002397600000000, -0.0000413100000000 ] - [ 0.0002917800000000, 0.0000786700000000, 0.0000791800000000 ] - [ -0.0009899600000000, 0.0002097000000000, -0.0009025100000000 ] - [ -0.0002493900000000, 0.0001533100000000, 0.0004361400000000 ] - [ -0.0035565700000000, 0.0014015400000000, 0.0002413600000000 ] - [ -0.0003152700000000, -0.0000212300000000, 0.0001224500000000 ] - [ -0.0002858300000000, 0.0018689600000000, -0.0005698600000000 ] - [ -0.0003355400000000, 0.0002111500000000, 0.0000781200000000 ] - [ -0.0025870200000000, -0.0007503000000000, -0.0010898900000000 ] - [ -0.0002129000000000, -0.0000880600000000, -0.0000679200000000 ] - [ 0.0003559200000000, 0.0007911500000000, -0.0000798300000000 ] - [ 0.0001334100000000, 0.0003315900000000, 0.0000595000000000 ] - [ -0.0004076300000000, 0.0009382100000000, 0.0000481600000000 ] - [ -0.0000855100000000, 0.0002286500000000, 0.0000764200000000 ] - [ 0.0005729400000000, 0.0012159200000000, -0.0000447400000000 ] - [ 0.0000834600000000, 0.0001835600000000, 0.0000582700000000 ] - [ 0.0001641100000000, -0.0010714500000000, 0.0000597700000000 ] - [ 0.0000944400000000, -0.0002872100000000, 0.0000228600000000 ] - [ 0.0002425600000000, -0.0004673900000000, 0.0000095100000000 ] - [ 0.0002613600000000, -0.0005459500000000, 0.0000386200000000 ] - [ -0.0003691900000000, -0.0000571200000000, -0.0000342700000000 ] - [ -0.0003158000000000, -0.0003504800000000, 0.0002383900000000 ] - [ 0.0000409100000000, -0.0004727200000000, 0.0001889700000000 ] - [ 0.0000210900000000, -0.0005518800000000, -0.0002589700000000 ] - [ 0.0005227600000000, -0.0003973000000000, -0.0001856200000000 ] - [ 0.0001009900000000, -0.0000352700000000, 0.0000253900000000 ] - [ 0.0001617100000000, -0.0009798100000000, 0.0000157900000000 ] - [ -0.0000196100000000, -0.0001507900000000, 0.0000175000000000 ] - [ -0.0001638200000000, -0.0000045500000000, 0.0000167000000000 ] - [ -0.0003277400000000, -0.0000407800000000, -0.0000490700000000 ] - [ -0.0002812900000000, -0.0020512700000000, 0.0000283100000000 ] - [ -0.0002570900000000, -0.0000982300000000, 0.0000259300000000 ] - [ -0.0000524200000000, -0.0005005200000000, 0.0000534000000000 ] - [ -0.0000473000000000, -0.0005019000000000, -0.0000034400000000 ] - [ 0.0013089700000000, -0.0010622600000000, 0.0000871100000000 ] - [ 0.0001384200000000, 0.0001273500000000, 0.0000256700000000 ] - [ -0.0005587400000000, -0.0015144200000000, -0.0002806700000000 ] - [ -0.0001119600000000, -0.0000208500000000, -0.0000224800000000 ] - [ 0.0000907100000000, -0.0004038000000000, -0.0003545900000000 ] - [ 0.0003870700000000, -0.0004435600000000, 0.0003239800000000 ] - [ 0.0008281700000000, 0.0005514500000000, -0.0003460000000000 ] - [ 0.0001922600000000, -0.0001138200000000, 0.0001449700000000 ] - [ -0.0023131200000000, 0.0016912600000000, -0.0012123000000000 ] - [ 0.0002405700000000, 0.0000629000000000, -0.0000499800000000 ] - [ 0.0034380600000000, 0.0011386900000000, 0.0003549400000000 ] - [ -0.0000236600000000, 0.0002705200000000, -0.0000385300000000 ] - [ -0.0002773600000000, 0.0027193400000000, 0.0001925800000000 ] - [ -0.0000018400000000, 0.0000015100000000, 0.0000116800000000 ] - [ -0.0016475800000000, 0.0002430800000000, -0.0004705900000000 ] - [ -0.0001758900000000, 0.0001114500000000, 0.0002032500000000 ] - [ 0.0005160900000000, 0.0005255400000000, -0.0000380000000000 ] - [ 0.0000993500000000, 0.0000659800000000, 0.0000846800000000 ] - [ 0.0021754400000000, 0.0001784600000000, -0.0000760000000000 ] - [ 0.0001065400000000, 0.0000069700000000, 0.0000579500000000 ] - [ 0.0004699000000000, 0.0004774600000000, -0.0000676100000000 ] - [ -0.0000941300000000, 0.0000808600000000, 0.0000731100000000 ] - [ 0.0019206400000000, 0.0006341900000000, 0.0000408900000000 ] - [ -0.0000469900000000, -0.0001875000000000, -0.0000191800000000 ] - [ 0.0014298000000000, 0.0003872700000000, -0.0012320800000000 ] - [ 0.0001780300000000, 0.0002714100000000, 0.0002381500000000 ] - [ 0.0009543100000000, -0.0002699800000000, -0.0002562800000000 ] - [ 0.0001764500000000, 0.0000598600000000, 0.0001790800000000 ] - [ -0.0032353500000000, -0.0000400000000000, -0.0009850700000000 ] - [ 0.0000076000000000, 0.0000703100000000, -0.0000370900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0111257100000000, -0.0054265500000000, -0.0234653100000000 ] - [ -0.0003485100000000, 0.0007496500000000, 0.0007703700000000 ] - [ 0.0008433500000000, 0.0002967200000000, -0.0007346100000000 ] - [ 0.0008302500000000, -0.0000565300000000, 0.0004218500000000 ] - [ 0.0003282900000000, -0.0006181000000000, -0.0005486200000000 ] - [ 0.0004552400000000, -0.0007196300000000, 0.0003773800000000 ] - [ 0.0005920000000000, -0.0006223500000000, -0.0010487300000000 ] - [ 0.0003483700000000, 0.0008765000000000, 0.0005476100000000 ] - [ -0.0001466200000000, -0.0008462700000000, -0.0007348800000000 ] - [ -0.0004597000000000, -0.0006800700000000, 0.0004218500000000 ] - [ -0.0020798400000000, 0.0006134500000000, -0.0010486200000000 ] - [ -0.0007275500000000, -0.0000910400000000, 0.0005475600000000 ] - [ -0.0003576700000000, 0.0007420400000000, -0.0001005000000000 ] - [ -0.0003775300000000, 0.0007396600000000, 0.0002918200000000 ] - [ 0.0051430000000000, -0.0026126300000000, 0.0036862000000000 ] - [ 0.0005237300000000, 0.0001764500000000, 0.0008185000000000 ] - [ 0.0004520500000000, -0.0008346000000000, -0.0005501600000000 ] - [ 0.0004284800000000, -0.0006735600000000, 0.0003778500000000 ] - [ 0.0003204300000000, -0.0006783600000000, -0.0010584000000000 ] - [ 0.0003834200000000, 0.0008425300000000, 0.0005478100000000 ] - [ -0.0005068800000000, -0.0002038800000000, -0.0000149900000000 ] - [ -0.0004242100000000, -0.0008768900000000, 0.0003478900000000 ] - [ -0.0018886100000000, 0.0008201200000000, -0.0010579600000000 ] - [ -0.0007171100000000, -0.0001373400000000, 0.0005474800000000 ] - [ -0.0003601700000000, 0.0007467000000000, -0.0000988200000000 ] - [ -0.0003722000000000, 0.0007302500000000, 0.0002909400000000 ] - [ 0.0012199600000000, -0.0003374200000000, -0.0000119000000000 ] - [ 0.0006768600000000, 0.0000724600000000, 0.0003472600000000 ] - [ 0.0011839200000000, -0.0016556500000000, 0.0025193400000000 ] - [ -0.0000226100000000, 0.0004370200000000, 0.0025377300000000 ] - [ 0.0002545800000000, 0.0007740800000000, 0.0001934400000000 ] - [ 0.0005255500000000, 0.0007366400000000, 0.0001919800000000 ] - [ -0.0005192100000000, 0.0042505300000000, 0.0036312800000000 ] - [ -0.0004105800000000, -0.0010652100000000, 0.0008194000000000 ] - [ -0.0007482500000000, 0.0000857100000000, 0.0001930600000000 ] - [ -0.0008511700000000, -0.0001678800000000, 0.0001919600000000 ] - [ -0.0004833000000000, -0.0009196900000000, -0.0000917000000000 ] - [ 0.0010502400000000, 0.0002317400000000, 0.0001270700000000 ] - [ 0.0013116100000000, 0.0014288100000000, -0.0001779300000000 ] - [ 0.0002290100000000, 0.0004996600000000, 0.0001517800000000 ] - [ 0.0035462200000000, -0.0006143100000000, -0.0001698900000000 ] - [ 0.0001347800000000, -0.0006356600000000, 0.0001918800000000 ] - [ 0.0021308500000000, 0.0044991100000000, 0.0003500200000000 ] - [ -0.0009088000000000, -0.0001365500000000, 0.0002064000000000 ] - [ -0.0011622700000000, -0.0015183400000000, -0.0001861800000000 ] - [ -0.0001329300000000, 0.0010969800000000, 0.0001499900000000 ] - [ -0.0041624500000000, -0.0043364400000000, 0.0012635200000000 ] - [ 0.0002277800000000, -0.0000933700000000, 0.0002436700000000 ] - [ 0.0007805000000000, 0.0000349000000000, -0.0001339600000000 ] - [ 0.0006476800000000, -0.0000042900000000, 0.0001281500000000 ] - [ -0.0000282100000000, 0.0006417800000000, 0.0000120100000000 ] - [ 0.0004850500000000, 0.0002153500000000, 0.0000326500000000 ] - [ 0.0003647200000000, -0.0007740700000000, 0.0000269800000000 ] - [ 0.0001919500000000, -0.0004748800000000, 0.0000264500000000 ] - [ -0.0009409900000000, 0.0003146800000000, 0.0000331100000000 ] - [ -0.0008292700000000, -0.0003429600000000, 0.0000113700000000 ] - [ -0.0002086800000000, 0.0006835900000000, -0.0000047100000000 ] - [ -0.0003700500000000, 0.0005800000000000, 0.0001416000000000 ] - [ -0.0002672300000000, -0.0005146600000000, -0.0001341000000000 ] - [ -0.0003663500000000, -0.0006139400000000, 0.0001280100000000 ] - [ -0.0044912100000000, -0.0014561300000000, 0.0012875100000000 ] - [ 0.0013955700000000, 0.0002406100000000, 0.0002437100000000 ] - [ 0.0056433300000000, 0.0007876100000000, 0.0003668300000000 ] - [ 0.0001105300000000, 0.0004579600000000, 0.0002063900000000 ] - [ 0.0019302800000000, 0.0022013100000000, -0.0001692800000000 ] - [ 0.0002028400000000, -0.0007518700000000, 0.0001917200000000 ] - [ 0.0005366200000000, 0.0004198200000000, -0.0001775100000000 ] - [ -0.0008146100000000, -0.0000562000000000, 0.0001516200000000 ] - [ -0.0025842400000000, 0.0009358100000000, -0.0001883400000000 ] - [ 0.0002010700000000, 0.0005169700000000, 0.0001504900000000 ] - [ -0.0017204300000000, -0.0011429700000000, -0.0000936400000000 ] - [ 0.0000434300000000, -0.0003884700000000, 0.0001271900000000 ] - [ 0.0024302400000000, 0.0009633000000000, 0.0000453900000000 ] - [ -0.0003171400000000, -0.0004363400000000, -0.0001656500000000 ] - [ -0.0007974500000000, -0.0007978100000000, 0.0001587600000000 ] - [ 0.0003267100000000, 0.0000519500000000, -0.0001484400000000 ] - [ -0.0015419100000000, -0.0014150700000000, 0.0000635600000000 ] - [ 0.0000332700000000, 0.0003605500000000, -0.0001556200000000 ] - [ -0.0014849800000000, 0.0004685100000000, 0.0007313400000000 ] - [ 0.0002289200000000, -0.0000514400000000, -0.0004299000000000 ] - [ 0.0008619300000000, 0.0002288200000000, 0.0002075100000000 ] - [ -0.0001431000000000, -0.0001008400000000, -0.0002277700000000 ] - [ 0.0011810600000000, 0.0005970700000000, 0.0004205800000000 ] - [ -0.0004846500000000, -0.0003102400000000, -0.0009174500000000 ] - [ 0.0005067800000000, 0.0009712800000000, 0.0026422100000000 ] - [ 0.0000758900000000, 0.0001201500000000, -0.0007157500000000 ] - [ 0.0005301800000000, 0.0028419000000000, -0.0002486200000000 ] - [ -0.0005178000000000, -0.0004829900000000, -0.0003126900000000 ] - [ -0.0002412700000000, 0.0008105100000000, 0.0016445100000000 ] - [ -0.0000074900000000, -0.0001708200000000, -0.0002980800000000 ] - [ 0.0008005500000000, 0.0007942200000000, 0.0001545900000000 ] - [ -0.0000825200000000, 0.0000885200000000, -0.0001168100000000 ] - [ -0.0001727800000000, 0.0011189000000000, 0.0001733400000000 ] - [ 0.0000009300000000, -0.0001599200000000, -0.0002806500000000 ] - [ -0.0003501500000000, -0.0005403200000000, 0.0003953100000000 ] - [ 0.0000564500000000, 0.0001481100000000, -0.0003294500000000 ] - [ -0.0000166100000000, -0.0003030700000000, 0.0003007900000000 ] - [ 0.0001759400000000, -0.0001865400000000, -0.0001581900000000 ] - [ 0.0004009300000000, 0.0000051000000000, 0.0000039700000000 ] - [ 0.0001876700000000, 0.0001280100000000, -0.0000014100000000 ] - [ 0.0002427600000000, 0.0000008900000000, -0.0001690400000000 ] - [ -0.0001277600000000, 0.0006434400000000, -0.0001688400000000 ] - [ -0.0000852700000000, 0.0002483500000000, -0.0001346000000000 ] - [ 0.0002606300000000, -0.0003512900000000, -0.0001322000000000 ] - [ 0.0000444400000000, 0.0001633900000000, 0.0006021700000000 ] - [ 0.0000994100000000, -0.0000601800000000, -0.0003600200000000 ] - [ 0.0000804500000000, -0.0001894300000000, 0.0006020800000000 ] - [ -0.0000853700000000, -0.0000310500000000, -0.0003600300000000 ] - [ 0.0000239800000000, -0.0006010400000000, -0.0003340300000000 ] - [ 0.0000084900000000, 0.0002314900000000, -0.0000896900000000 ] - [ -0.0003434100000000, 0.0000245700000000, 0.0001969900000000 ] - [ -0.0002276500000000, -0.0000118900000000, -0.0001496600000000 ] - [ -0.0000420100000000, -0.0003358300000000, -0.0000025200000000 ] - [ -0.0000425400000000, -0.0000918200000000, 0.0000049800000000 ] - [ 0.0001116000000000, 0.0001132400000000, 0.0001975900000000 ] - [ 0.0001298200000000, 0.0002389900000000, -0.0001496400000000 ] - [ 0.0000425700000000, 0.0001134800000000, 0.0020922100000000 ] - [ -0.0000431800000000, 0.0000687100000000, -0.0005867000000000 ] - [ 0.0002859100000000, 0.0000314100000000, -0.0000918000000000 ] - [ -0.0004264500000000, 0.0004612900000000, -0.0003333100000000 ] - [ 0.0023008900000000, 0.0012009700000000, 0.0000414800000000 ] - [ -0.0002842100000000, -0.0004862400000000, -0.0001662100000000 ] - [ 0.0010355900000000, -0.0006425100000000, 0.0016275300000000 ] - [ 0.0003457900000000, 0.0000807100000000, -0.0002980900000000 ] - [ -0.0022523500000000, -0.0001989300000000, 0.0000632000000000 ] - [ 0.0000793400000000, 0.0002859400000000, -0.0001554600000000 ] - [ -0.0002521300000000, -0.0016682400000000, 0.0007274300000000 ] - [ 0.0001551200000000, 0.0000785000000000, -0.0004296100000000 ] - [ 0.0012219500000000, 0.0006769700000000, 0.0005410900000000 ] - [ -0.0003415900000000, -0.0002624000000000, -0.0009149200000000 ] - [ 0.0005463400000000, 0.0004890800000000, 0.0002090100000000 ] - [ -0.0002440300000000, -0.0002194600000000, -0.0002287700000000 ] - [ -0.0008158700000000, -0.0000343600000000, 0.0003946600000000 ] - [ -0.0000120500000000, -0.0000256500000000, -0.0003291400000000 ] - [ 0.0005905100000000, 0.0002961100000000, 0.0001557400000000 ] - [ -0.0004585900000000, -0.0001172900000000, -0.0001173900000000 ] - [ -0.0013473400000000, -0.0007250000000000, 0.0001592800000000 ] - [ -0.0000449900000000, -0.0001723700000000, -0.0001482900000000 ] - [ 0.0029921400000000, -0.0005293000000000, -0.0002475700000000 ] - [ -0.0004268900000000, 0.0002266900000000, -0.0003121600000000 ] - [ 0.0008011800000000, -0.0005661100000000, 0.0001755600000000 ] - [ -0.0002229100000000, 0.0002299300000000, -0.0002820200000000 ] - [ 0.0011024800000000, 0.0001244300000000, 0.0026131700000000 ] - [ 0.0002272400000000, 0.0001518900000000, -0.0007177900000000 ]- atom: 37 displacement: [ -0.0050000000014957, 0.0086602540369809, 0.0000000000000000 ] forces: - [ -0.0001110800000000, 0.0003511700000000, -0.0002126600000000 ] - [ -0.0003423700000000, 0.0006151200000000, 0.0000150200000000 ] - [ 0.0003645800000000, 0.0020274400000000, 0.0022385800000000 ] - [ 0.0007233400000000, 0.0002833800000000, -0.0005396900000000 ] - [ 0.0070911800000000, 0.0002444000000000, 0.0024846200000000 ] - [ 0.0006540600000000, -0.0008391500000000, -0.0000024000000000 ] - [ -0.0019097200000000, 0.0002273800000000, 0.0009731000000000 ] - [ 0.0002417400000000, 0.0006487300000000, -0.0001117900000000 ] - [ -0.0023095600000000, 0.0000439700000000, -0.0038178900000000 ] - [ -0.0004609000000000, -0.0007534200000000, 0.0005645100000000 ] - [ -0.0002223600000000, 0.0033662600000000, -0.0015787200000000 ] - [ -0.0007477700000000, 0.0000664600000000, 0.0001408500000000 ] - [ -0.0001887500000000, 0.0003067600000000, -0.0001447300000000 ] - [ 0.0005370900000000, -0.0012920200000000, 0.0013284700000000 ] - [ 0.0009886000000000, 0.0000661400000000, -0.0002048900000000 ] - [ 0.0015109600000000, 0.0006086900000000, 0.0008230200000000 ] - [ 0.0001626400000000, -0.0000417900000000, -0.0002256600000000 ] - [ 0.0001758500000000, 0.0000849400000000, 0.0003952700000000 ] - [ 0.0007607000000000, 0.0009663100000000, 0.0001454200000000 ] - [ 0.0010168200000000, 0.0009021500000000, -0.0003677700000000 ] - [ -0.0007230300000000, -0.0006461400000000, 0.0003827900000000 ] - [ -0.0018986300000000, -0.0004102600000000, -0.0013768700000000 ] - [ -0.0013509700000000, -0.0002568200000000, -0.0000280900000000 ] - [ -0.0013367000000000, -0.0001843800000000, 0.0001446800000000 ] - [ -0.0017604800000000, 0.0029738300000000, -0.0000240000000000 ] - [ -0.0005154900000000, 0.0008787800000000, 0.0000101700000000 ] - [ -0.0024860700000000, -0.0003637800000000, -0.0001411900000000 ] - [ 0.0007364100000000, -0.0000753700000000, 0.0000257100000000 ] - [ -0.0002083300000000, -0.0017106400000000, -0.0002429500000000 ] - [ 0.0003356200000000, -0.0008245900000000, 0.0000208600000000 ] - [ -0.0043014500000000, 0.0088649400000000, 0.0052559400000000 ] - [ 0.0004511500000000, 0.0007688000000000, -0.0002316800000000 ] - [ 0.0003900400000000, 0.0000094300000000, 0.0000763600000000 ] - [ -0.0003245200000000, -0.0006730300000000, -0.0000234700000000 ] - [ 0.0005416500000000, 0.0060652800000000, -0.0032064900000000 ] - [ -0.0007225800000000, 0.0000797600000000, 0.0002055500000000 ] - [ 0.3043781900000000, -0.3385983300000000, -0.0028759800000000 ] - [ 0.0010192900000000, -0.0003250300000000, -0.0000012300000000 ] - [ 0.0015271000000000, -0.0014851700000000, 0.0013711900000000 ] - [ 0.0015981100000000, -0.0014437300000000, -0.0013639900000000 ] - [ 0.0016850300000000, -0.0027299800000000, -0.0005367800000000 ] - [ 0.0016839500000000, -0.0028076800000000, 0.0004909900000000 ] - [ -0.0007842500000000, -0.0020434600000000, 0.0004500200000000 ] - [ -0.0007295100000000, -0.0020746900000000, -0.0004384000000000 ] - [ -0.0655379100000000, 0.0071465400000000, 0.0000756500000000 ] - [ -0.0001934200000000, 0.0002958600000000, 0.0000028200000000 ] - [ 0.0267782300000000, -0.0211181700000000, 0.0000334800000000 ] - [ -0.0001585100000000, -0.0008852300000000, 0.0000015600000000 ] - [ -0.0007161600000000, 0.0005639800000000, 0.0000244400000000 ] - [ 0.0000491900000000, 0.0000772600000000, 0.0000191300000000 ] - [ 0.0005590500000000, 0.0021422100000000, -0.0000031300000000 ] - [ 0.0003494000000000, 0.0008670700000000, -0.0000052700000000 ] - [ -0.0006670800000000, -0.0002733900000000, 0.0000213500000000 ] - [ 0.0001919800000000, -0.0005203100000000, 0.0000186400000000 ] - [ 0.0003142600000000, -0.0001985100000000, -0.0000249300000000 ] - [ -0.0005652800000000, 0.0000465200000000, 0.0000014200000000 ] - [ -0.0004796900000000, 0.0014946500000000, -0.0000766500000000 ] - [ -0.0003984400000000, 0.0006090900000000, 0.0000025600000000 ] - [ -0.0009822100000000, -0.0014552600000000, 0.0000173700000000 ] - [ -0.0007694900000000, -0.0010975200000000, 0.0000228500000000 ] - [ 0.0006773400000000, 0.0004309600000000, -0.0000128000000000 ] - [ 0.0008687200000000, 0.0014709400000000, 0.0000262000000000 ] - [ -0.0010827000000000, 0.0011919600000000, 0.0000001000000000 ] - [ 0.0001066100000000, 0.0007223400000000, 0.0000102200000000 ] - [ -0.0006533100000000, 0.0016330900000000, -0.0000031300000000 ] - [ 0.0002005200000000, -0.0002374900000000, -0.0000265400000000 ] - [ -0.0031519000000000, 0.0018123700000000, 0.0000051700000000 ] - [ -0.0010309200000000, 0.0003153100000000, 0.0000231700000000 ] - [ -0.0008412300000000, 0.0013740800000000, -0.0000276200000000 ] - [ -0.0020398900000000, 0.0023146500000000, 0.0001000000000000 ] - [ -0.0003245400000000, 0.0003765900000000, -0.0000106700000000 ] - [ -0.0010515500000000, 0.0024837900000000, -0.0000850700000000 ] - [ 0.0022371800000000, 0.1092726200000000, 0.0001324100000000 ] - [ -0.0000214900000000, -0.0000673600000000, -0.0000001300000000 ] - [ -0.0006382700000000, 0.0020286300000000, 0.0001501900000000 ] - [ -0.0006026200000000, 0.0019706200000000, -0.0001525500000000 ] - [ -0.0002454100000000, 0.0013471800000000, -0.0011470700000000 ] - [ -0.0003036900000000, 0.0012863300000000, 0.0011498400000000 ] - [ -0.0009843100000000, 0.0006993100000000, 0.0012521000000000 ] - [ -0.0009379500000000, 0.0008971300000000, -0.0014348100000000 ] - [ -0.1822109000000000, 0.0489012900000000, 0.0001836600000000 ] - [ -0.0001487200000000, 0.0001840300000000, -0.0000369700000000 ] - [ -0.0106102000000000, -0.0020703700000000, -0.0001213700000000 ] - [ -0.0001130400000000, 0.0000787700000000, 0.0000156400000000 ] - [ 0.0000541400000000, 0.0006831300000000, -0.0004596500000000 ] - [ 0.0000818800000000, 0.0007426700000000, 0.0004027000000000 ] - [ 0.0061251100000000, 0.0272061300000000, 0.0000802700000000 ] - [ -0.0003195800000000, 0.0002786100000000, -0.0000031200000000 ] - [ -0.0011436900000000, 0.0010350400000000, 0.0000968300000000 ] - [ -0.0012089600000000, 0.0010706800000000, -0.0000710200000000 ] - [ -0.0967156900000000, 0.1652061100000000, -0.0001407400000000 ] - [ -0.0001138100000000, 0.0004659600000000, -0.0000010800000000 ] - [ 0.0186617100000000, -0.0122883300000000, -0.0000762900000000 ] - [ -0.0000957700000000, 0.0002543700000000, 0.0000052300000000 ] - [ -0.0005840500000000, 0.0007310000000000, -0.0012958600000000 ] - [ -0.0008494100000000, 0.0009994800000000, 0.0014651000000000 ] - [ 0.0010429700000000, -0.0001754900000000, -0.0001506700000000 ] - [ 0.0005298600000000, -0.0000365700000000, 0.0000229600000000 ] - [ 0.0008768000000000, -0.0007760500000000, 0.0000252600000000 ] - [ 0.0003601900000000, -0.0001497300000000, -0.0000371400000000 ] - [ -0.0006574800000000, -0.0002903900000000, -0.0000041300000000 ] - [ -0.0001767200000000, 0.0001136900000000, 0.0000135600000000 ] - [ 0.0013822000000000, 0.0001057900000000, -0.0000388400000000 ] - [ 0.0002445400000000, -0.0000495900000000, -0.0000428300000000 ] - [ 0.0012920400000000, -0.0005942800000000, -0.0004600200000000 ] - [ 0.0005995400000000, -0.0003367500000000, 0.0002993500000000 ] - [ 0.0002046800000000, 0.0013204300000000, 0.0003364700000000 ] - [ 0.0003359900000000, 0.0002785500000000, -0.0004878700000000 ] - [ -0.0016581300000000, 0.0003935200000000, 0.0003095300000000 ] - [ -0.0002164200000000, 0.0000447400000000, -0.0000033900000000 ] - [ -0.0006001000000000, -0.0002873000000000, -0.0002810300000000 ] - [ -0.0002860100000000, 0.0001742400000000, -0.0000048000000000 ] - [ 0.0002549600000000, 0.0001994800000000, -0.0000746000000000 ] - [ -0.0000653800000000, -0.0002159000000000, -0.0000016100000000 ] - [ 0.0006441200000000, -0.0006909200000000, 0.0002519100000000 ] - [ 0.0003180500000000, 0.0000482800000000, -0.0000762300000000 ] - [ -0.0004104700000000, -0.0006573700000000, 0.0003741400000000 ] - [ -0.0002310700000000, -0.0000769800000000, -0.0001027300000000 ] - [ -0.0002074700000000, -0.0017826300000000, -0.0001120700000000 ] - [ 0.0000256500000000, -0.0001441400000000, 0.0000616700000000 ] - [ 0.0000374600000000, -0.0005749900000000, -0.0000515700000000 ] - [ 0.0002054500000000, -0.0020424500000000, 0.0005823400000000 ] - [ 0.0005639500000000, -0.0014139000000000, 0.0000160000000000 ] - [ 0.0003115000000000, -0.0002339800000000, 0.0000143300000000 ] - [ 0.0012258200000000, -0.0004338900000000, 0.0000498400000000 ] - [ 0.0000657600000000, 0.0001055400000000, -0.0000529400000000 ] - [ -0.0001360900000000, -0.0020461800000000, -0.0007101400000000 ] - [ 0.0000327200000000, -0.0003371800000000, 0.0001102500000000 ] - [ 0.0000484500000000, -0.0001428800000000, 0.0000539300000000 ] - [ -0.0001800500000000, -0.0002943000000000, -0.0000136800000000 ] - [ 0.0000231100000000, -0.0008192900000000, -0.0004264200000000 ] - [ 0.0006261200000000, -0.0022237700000000, 0.0008409300000000 ] - [ 0.0017835200000000, -0.0018935100000000, 0.0005671400000000 ] - [ 0.0001450100000000, -0.0002028800000000, -0.0001186200000000 ] - [ -0.0000970900000000, -0.0007104600000000, 0.0001161500000000 ] - [ 0.0010560600000000, -0.0023187000000000, -0.0005815400000000 ] - [ 0.0013835800000000, -0.0020707200000000, -0.0000409100000000 ] - [ 0.0000956300000000, -0.0005219600000000, 0.0000422100000000 ] - [ 0.0004981200000000, -0.0000715900000000, -0.0000049500000000 ] - [ 0.0013810400000000, -0.0007517900000000, 0.0000312400000000 ] - [ 0.0005699600000000, -0.0002608700000000, 0.0007049300000000 ] - [ 0.0017410800000000, -0.0007256400000000, -0.0011013600000000 ] - [ 0.0009609600000000, 0.0001494900000000, 0.0002268400000000 ] - [ 0.0001524200000000, 0.0000542100000000, -0.0000402900000000 ]- atom: 37 displacement: [ 0.0050000000014957, -0.0086602540369809, 0.0000000000000000 ] forces: - [ -0.0007082500000000, 0.0010745600000000, 0.0002133700000000 ] - [ -0.0004779000000000, 0.0008107100000000, -0.0000145500000000 ] - [ 0.0012803200000000, -0.0020243500000000, -0.0022340400000000 ] - [ 0.0009227700000000, -0.0002816500000000, 0.0005385400000000 ] - [ -0.0062561600000000, -0.0016955600000000, -0.0024818000000000 ] - [ 0.0001678600000000, -0.0005875100000000, 0.0000030500000000 ] - [ 0.0027255800000000, 0.0011999400000000, -0.0009689600000000 ] - [ 0.0005822100000000, 0.0007779800000000, 0.0001112700000000 ] - [ 0.0014869000000000, -0.0014577700000000, 0.0038329200000000 ] - [ -0.0003640000000000, -0.0006701900000000, -0.0005641300000000 ] - [ -0.0014357200000000, -0.0033720500000000, 0.0015845800000000 ] - [ -0.0008981300000000, -0.0000682400000000, -0.0001416600000000 ] - [ -0.0006331800000000, 0.0011187000000000, 0.0001441400000000 ] - [ -0.0013651600000000, 0.0027090200000000, -0.0013177900000000 ] - [ 0.0006561200000000, -0.0000629300000000, 0.0002051600000000 ] - [ 0.0001321400000000, -0.0006029100000000, -0.0008212600000000 ] - [ 0.0006578800000000, -0.0013835500000000, 0.0002269500000000 ] - [ 0.0006433700000000, -0.0015128800000000, -0.0003998400000000 ] - [ 0.0000637900000000, 0.0004611100000000, -0.0001450600000000 ] - [ -0.0001908100000000, 0.0005237100000000, 0.0003664700000000 ] - [ -0.0001003700000000, -0.0007820300000000, -0.0003820600000000 ] - [ 0.0010734500000000, -0.0010177600000000, 0.0013745300000000 ] - [ -0.0002948000000000, 0.0002540900000000, 0.0000274600000000 ] - [ -0.0003101600000000, 0.0001834300000000, -0.0001449100000000 ] - [ 0.0009385200000000, -0.0015503100000000, 0.0000249800000000 ] - [ -0.0003053000000000, 0.0005475200000000, -0.0000096500000000 ] - [ 0.0041312300000000, 0.0003740200000000, 0.0001394800000000 ] - [ 0.0009083000000000, 0.0000782300000000, -0.0000251200000000 ] - [ 0.0010266500000000, 0.0002815700000000, 0.0002405800000000 ] - [ 0.0004857600000000, -0.0006020400000000, -0.0000219800000000 ] - [ 0.0051785500000000, -0.0075263900000000, -0.0053305600000000 ] - [ 0.0003719900000000, 0.0006595800000000, 0.0002312900000000 ] - [ -0.0012119600000000, -0.0014355900000000, -0.0000759200000000 ] - [ -0.0004994300000000, -0.0007547200000000, 0.0000235500000000 ] - [ -0.0021817500000000, -0.0060546400000000, 0.0031987000000000 ] - [ -0.0009216700000000, -0.0000823300000000, -0.0002055600000000 ] - [ -0.2960880900000000, 0.3241886800000000, 0.0029424500000000 ] - [ 0.0003429700000000, 0.0003283000000000, 0.0000008200000000 ] - [ -0.0008416100000000, 0.0026483300000000, -0.0013760200000000 ] - [ -0.0009106700000000, 0.0026087300000000, 0.0013698400000000 ] - [ -0.0010039500000000, 0.0015579000000000, 0.0005293600000000 ] - [ -0.0010049600000000, 0.0016418200000000, -0.0004826700000000 ] - [ -0.0005726100000000, 0.0020360600000000, -0.0004504400000000 ] - [ -0.0006276700000000, 0.0020681300000000, 0.0004395300000000 ] - [ 0.0643669200000000, -0.0054358600000000, -0.0000771500000000 ] - [ -0.0004836300000000, 0.0008834800000000, -0.0000031600000000 ] - [ -0.0272789600000000, 0.0197674900000000, -0.0000336400000000 ] - [ -0.0005205200000000, -0.0002910600000000, -0.0000022400000000 ] - [ 0.0020757000000000, -0.0005591500000000, -0.0000247800000000 ] - [ 0.0013087700000000, -0.0000727000000000, -0.0000195300000000 ] - [ 0.0001118900000000, -0.0009657300000000, 0.0000035400000000 ] - [ 0.0003274600000000, 0.0003161900000000, 0.0000059100000000 ] - [ 0.0013336100000000, -0.0009117100000000, -0.0000208900000000 ] - [ 0.0004810600000000, -0.0006613900000000, -0.0000182100000000 ] - [ -0.0016912600000000, 0.0001934400000000, 0.0000253100000000 ] - [ -0.0008106100000000, -0.0000446000000000, -0.0000008300000000 ] - [ -0.0002125100000000, -0.0003085100000000, 0.0000763600000000 ] - [ -0.0002941200000000, 0.0005795500000000, -0.0000028100000000 ] - [ 0.0002921900000000, 0.0002722000000000, -0.0000182300000000 ] - [ 0.0000804300000000, -0.0000840100000000, -0.0000233800000000 ] - [ 0.0006997600000000, -0.0004331200000000, 0.0000124300000000 ] - [ 0.0005123900000000, -0.0014701300000000, -0.0000268900000000 ] - [ 0.0017729700000000, -0.0000095000000000, 0.0000007000000000 ] - [ 0.0005808500000000, 0.0004577300000000, -0.0000099100000000 ] - [ 0.0013474400000000, -0.0028193000000000, 0.0000035100000000 ] - [ 0.0004897700000000, -0.0009520500000000, 0.0000263900000000 ] - [ 0.0018038100000000, -0.0018151700000000, -0.0000041000000000 ] - [ -0.0003297800000000, -0.0003220500000000, -0.0000231800000000 ] - [ 0.0001660600000000, -0.0001896000000000, 0.0000272400000000 ] - [ 0.0013717800000000, -0.0011260300000000, -0.0001008100000000 ] - [ -0.0003518800000000, -0.0015593300000000, 0.0000102800000000 ] - [ 0.0003774200000000, -0.0036691300000000, 0.0000845500000000 ] - [ -0.0039875100000000, -0.1111243600000000, -0.0001408800000000 ] - [ 0.0002706300000000, -0.0003685000000000, 0.0000002500000000 ] - [ 0.0011375900000000, -0.0020256200000000, -0.0001397900000000 ] - [ 0.0010993800000000, -0.0019698600000000, 0.0001414700000000 ] - [ -0.0000062100000000, -0.0009102000000000, 0.0011455000000000 ] - [ 0.0000498600000000, -0.0008473500000000, -0.0011480600000000 ] - [ 0.0010702700000000, -0.0008507800000000, -0.0012520400000000 ] - [ 0.0010300000000000, -0.0010542200000000, 0.0014386800000000 ] - [ 0.1870931100000000, -0.0470169900000000, -0.0001912200000000 ] - [ 0.0003252100000000, -0.0001840100000000, 0.0000370500000000 ] - [ 0.0104295600000000, 0.0018951600000000, 0.0001220800000000 ] - [ 0.0000270100000000, -0.0002274500000000, -0.0000154100000000 ] - [ -0.0002311200000000, -0.0006812600000000, 0.0004583500000000 ] - [ -0.0002584500000000, -0.0007412000000000, -0.0004013600000000 ] - [ -0.0064603300000000, -0.0271004500000000, -0.0000800800000000 ] - [ -0.0001797400000000, -0.0002799800000000, 0.0000031700000000 ] - [ 0.0008908000000000, -0.0014658000000000, -0.0000940100000000 ] - [ 0.0009569600000000, -0.0015043400000000, 0.0000678000000000 ] - [ 0.0876417600000000, -0.1511925200000000, 0.0001377500000000 ] - [ 0.0003582200000000, -0.0000408700000000, 0.0000011100000000 ] - [ -0.0188583900000000, 0.0124470200000000, 0.0000739400000000 ] - [ 0.0000068300000000, -0.0000999300000000, -0.0000049900000000 ] - [ 0.0006689000000000, -0.0005754900000000, 0.0012945500000000 ] - [ 0.0009288000000000, -0.0008468800000000, -0.0014628200000000 ] - [ -0.0007881000000000, -0.0002649900000000, 0.0001503400000000 ] - [ -0.0002780800000000, -0.0003984700000000, -0.0000225300000000 ] - [ -0.0003613700000000, 0.0007849600000000, -0.0000250900000000 ] - [ 0.0001488900000000, 0.0001535500000000, 0.0000371100000000 ] - [ 0.0004135400000000, 0.0007288900000000, 0.0000043400000000 ] - [ -0.0000722100000000, 0.0003215700000000, -0.0000134600000000 ] - [ -0.0012927900000000, -0.0002522000000000, 0.0000380400000000 ] - [ -0.0001570100000000, -0.0001027800000000, 0.0000428800000000 ] - [ -0.0011232100000000, 0.0005946100000000, 0.0004584400000000 ] - [ -0.0004286900000000, 0.0003385100000000, -0.0002976000000000 ] - [ -0.0002836000000000, -0.0014583700000000, -0.0003334800000000 ] - [ -0.0004148700000000, -0.0004259000000000, 0.0004828100000000 ] - [ 0.0014917200000000, -0.0003872200000000, -0.0003083600000000 ] - [ 0.0000546000000000, -0.0000437000000000, 0.0000034700000000 ] - [ 0.0001039100000000, 0.0002875800000000, 0.0002804800000000 ] - [ -0.0002154400000000, -0.0001731100000000, 0.0000045400000000 ] - [ -0.0004935800000000, -0.0006350400000000, 0.0000747700000000 ] - [ -0.0001776200000000, -0.0002238500000000, 0.0000016700000000 ] - [ -0.0003809700000000, 0.0011275000000000, -0.0002523100000000 ] - [ -0.0000547800000000, 0.0003863300000000, 0.0000768200000000 ] - [ 0.0003278900000000, 0.0008038300000000, -0.0003755100000000 ] - [ 0.0001497900000000, 0.0002167800000000, 0.0001028900000000 ] - [ 0.0002985900000000, 0.0019325400000000, 0.0001133100000000 ] - [ 0.0000588700000000, 0.0002849100000000, -0.0000616700000000 ] - [ 0.0002106500000000, 0.0001388100000000, 0.0000514400000000 ] - [ 0.0000400700000000, 0.0016029800000000, -0.0005809100000000 ] - [ -0.0000664100000000, 0.0014113000000000, -0.0000162600000000 ] - [ 0.0001921500000000, 0.0002348600000000, -0.0000141400000000 ] - [ -0.0014818200000000, 0.0008679300000000, -0.0000507100000000 ] - [ -0.0003190700000000, 0.0003387700000000, 0.0000529600000000 ] - [ 0.0002131900000000, 0.0019054800000000, 0.0007066100000000 ] - [ 0.0000498000000000, 0.0001946300000000, -0.0001100100000000 ] - [ 0.0001126100000000, 0.0001419100000000, -0.0000534900000000 ] - [ 0.0003383000000000, 0.0002938900000000, 0.0000137200000000 ] - [ -0.0001059000000000, 0.0006801300000000, 0.0004247200000000 ] - [ -0.0007066900000000, 0.0020838000000000, -0.0008375300000000 ] - [ -0.0019645200000000, 0.0018968900000000, -0.0005765100000000 ] - [ -0.0003159800000000, 0.0002010800000000, 0.0001193900000000 ] - [ -0.0004134500000000, 0.0007051800000000, -0.0001163300000000 ] - [ -0.0015752400000000, 0.0023142000000000, 0.0005850000000000 ] - [ -0.0016508500000000, 0.0016351800000000, 0.0000406000000000 ] - [ -0.0003555500000000, 0.0000902000000000, -0.0000420000000000 ] - [ -0.0002519700000000, 0.0005158600000000, 0.0000050500000000 ] - [ -0.0011404100000000, 0.0011895700000000, -0.0000313200000000 ] - [ -0.0006528100000000, 0.0004059200000000, -0.0007045800000000 ] - [ -0.0018319400000000, 0.0008656500000000, 0.0011044900000000 ] - [ -0.0008771000000000, -0.0000053700000000, -0.0002249800000000 ] - [ -0.0000747300000000, 0.0000844200000000, 0.0000403400000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0005208900000000, 0.0006165300000000, -0.0001044200000000 ] - [ -0.0003182800000000, 0.0007906000000000, 0.0001188200000000 ] - [ 0.0007597800000000, 0.0001415300000000, -0.0001993500000000 ] - [ 0.0008774400000000, -0.0001363600000000, 0.0001416000000000 ] - [ 0.0024426600000000, 0.0026818800000000, 0.0003441700000000 ] - [ 0.0003630900000000, -0.0007537000000000, 0.0001954700000000 ] - [ 0.0003885900000000, 0.0007529400000000, -0.0001898100000000 ] - [ 0.0004388400000000, 0.0007090100000000, 0.0001418900000000 ] - [ 0.0016200800000000, -0.0017452400000000, 0.0012797700000000 ] - [ -0.0006416000000000, -0.0006473200000000, 0.0002333200000000 ] - [ -0.0010400700000000, -0.0005243200000000, -0.0001835600000000 ] - [ -0.0008121900000000, 0.0000478300000000, 0.0001815300000000 ] - [ -0.0001784800000000, 0.0007835800000000, 0.0002352600000000 ] - [ -0.0024099900000000, -0.0002933200000000, 0.0012564400000000 ] - [ 0.0007689400000000, -0.0001384000000000, 0.0001405400000000 ] - [ 0.0008865600000000, 0.0001413200000000, -0.0001924900000000 ] - [ 0.0004453800000000, -0.0007893800000000, 0.0000006000000000 ] - [ 0.0003807800000000, -0.0006219600000000, 0.0000240400000000 ] - [ 0.0004438300000000, 0.0008084600000000, 0.0000220800000000 ] - [ 0.0003779100000000, 0.0006418300000000, 0.0000032200000000 ] - [ -0.0005060400000000, -0.0006372500000000, 0.0001173300000000 ] - [ -0.0003019600000000, -0.0008120700000000, -0.0000988000000000 ] - [ -0.0008325600000000, -0.0000015400000000, 0.0000160700000000 ] - [ -0.0008135100000000, -0.0000020800000000, 0.0000182500000000 ] - [ -0.0004386300000000, 0.0007143600000000, -0.0001425900000000 ] - [ -0.0003971700000000, 0.0007233000000000, 0.0001190900000000 ] - [ 0.0008294600000000, -0.0000351600000000, -0.0000140600000000 ] - [ 0.0008244100000000, -0.0000216400000000, 0.0001322100000000 ] - [ 0.0004410000000000, -0.0006741000000000, -0.0001842900000000 ] - [ 0.0003842800000000, -0.0007200400000000, 0.0001411400000000 ] - [ -0.0016111600000000, 0.0040715700000000, 0.0003555100000000 ] - [ 0.0004614300000000, 0.0006732400000000, 0.0001967300000000 ] - [ -0.0003837200000000, -0.0007115900000000, -0.0001426400000000 ] - [ -0.0004265400000000, -0.0007057200000000, 0.0001188300000000 ] - [ -0.0006110600000000, -0.0005289100000000, -0.0001728200000000 ] - [ -0.0008356300000000, 0.0000496600000000, 0.0001816200000000 ] - [ 0.0012886500000000, -0.0033581300000000, -0.1560419400000000 ] - [ 0.0006799900000000, 0.0000003800000000, 0.0001466100000000 ] - [ -0.0002003600000000, 0.0018719100000000, 0.0006362300000000 ] - [ 0.0008194200000000, -0.0007044000000000, 0.0006310300000000 ] - [ -0.0001543800000000, -0.0019078600000000, 0.0006360000000000 ] - [ 0.0008657300000000, 0.0006672600000000, 0.0006306800000000 ] - [ -0.0015773100000000, 0.0000054000000000, 0.0001913600000000 ] - [ 0.0002008600000000, 0.0000052800000000, 0.0001916400000000 ] - [ -0.0003910700000000, 0.0005976100000000, 0.0037723400000000 ] - [ -0.0003430400000000, 0.0005900600000000, 0.0001084300000000 ] - [ -0.0002371600000000, -0.0005832400000000, 0.0037731100000000 ] - [ -0.0003376500000000, -0.0005888100000000, 0.0001083100000000 ] - [ 0.0006795400000000, 0.0000334900000000, -0.0000140400000000 ] - [ 0.0007130500000000, 0.0000075000000000, 0.0000145400000000 ] - [ 0.0003608300000000, 0.0006050300000000, -0.0000238300000000 ] - [ 0.0003572900000000, 0.0005903600000000, 0.0000248700000000 ] - [ 0.0003425100000000, -0.0005895800000000, -0.0000240200000000 ] - [ 0.0003635800000000, -0.0005986500000000, 0.0000247600000000 ] - [ -0.0006564500000000, -0.0000094500000000, -0.0000257200000000 ] - [ -0.0006648800000000, 0.0000154900000000, 0.0000275400000000 ] - [ -0.0002676900000000, 0.0006487500000000, -0.0000227100000000 ] - [ -0.0003475100000000, 0.0006094000000000, 0.0000153900000000 ] - [ -0.0002411400000000, -0.0005486100000000, -0.0000057600000000 ] - [ -0.0003683600000000, -0.0006287900000000, 0.0000170500000000 ] - [ 0.0006560200000000, 0.0000018600000000, 0.0000141300000000 ] - [ 0.0006898000000000, 0.0000278000000000, -0.0000136300000000 ] - [ 0.0003413600000000, 0.0005908300000000, -0.0000241600000000 ] - [ 0.0003173100000000, 0.0005806600000000, 0.0000251100000000 ] - [ 0.0003249900000000, -0.0005829000000000, -0.0000244900000000 ] - [ 0.0003262200000000, -0.0005952200000000, 0.0000249000000000 ] - [ -0.0007085400000000, -0.0000162300000000, -0.0000264300000000 ] - [ -0.0007012600000000, 0.0000100900000000, 0.0000277000000000 ] - [ -0.0003086800000000, 0.0005475000000000, 0.0000168100000000 ] - [ -0.0004356700000000, 0.0006262800000000, -0.0000050200000000 ] - [ -0.0003352500000000, -0.0005789600000000, 0.0000148500000000 ] - [ -0.0004144200000000, -0.0005394200000000, -0.0000222900000000 ] - [ 0.0000932000000000, 0.0000175200000000, 0.0476586300000000 ] - [ 0.0001292100000000, -0.0002086000000000, -0.0001370800000000 ] - [ 0.0006151700000000, 0.0000391900000000, -0.0012592400000000 ] - [ -0.0001066400000000, 0.0000392200000000, -0.0012362300000000 ] - [ 0.0003687400000000, 0.0001032600000000, -0.0002144000000000 ] - [ -0.0005908100000000, 0.0003268400000000, -0.0002303200000000 ] - [ -0.0000798300000000, 0.0006266300000000, -0.0003375600000000 ] - [ 0.0001241700000000, -0.0007349100000000, -0.0003392000000000 ] - [ -0.0010711300000000, -0.0001430600000000, 0.0568990600000000 ] - [ 0.0000889800000000, -0.0000101600000000, -0.0002270300000000 ] - [ 0.0001281900000000, -0.0001963900000000, -0.0030758800000000 ] - [ -0.0000598900000000, -0.0000673800000000, -0.0001619100000000 ] - [ 0.0004452900000000, -0.0000118900000000, -0.0000426700000000 ] - [ -0.0006124200000000, -0.0000120100000000, -0.0000461400000000 ] - [ -0.0002868600000000, 0.0000324000000000, 0.0006109300000000 ] - [ -0.0002459000000000, -0.0000072000000000, -0.0001006800000000 ] - [ 0.0003562500000000, -0.0000987900000000, -0.0002305300000000 ] - [ -0.0006054800000000, -0.0003245300000000, -0.0002143500000000 ] - [ 0.0007327200000000, -0.0003618700000000, 0.0476613000000000 ] - [ 0.0001157100000000, 0.0002144100000000, -0.0001370200000000 ] - [ -0.0003007400000000, 0.0000014400000000, -0.0030760100000000 ] - [ -0.0000263300000000, 0.0000835400000000, -0.0001617900000000 ] - [ -0.0000381200000000, -0.0005982400000000, -0.0003402300000000 ] - [ 0.0001668400000000, 0.0007625900000000, -0.0003359800000000 ] - [ 0.0000628600000000, -0.0002484300000000, 0.0000113700000000 ] - [ 0.0001285100000000, -0.0002143300000000, -0.0000222600000000 ] - [ 0.0002413400000000, 0.0000154700000000, 0.0000395700000000 ] - [ 0.0002450800000000, -0.0000072100000000, -0.0000364800000000 ] - [ -0.0001426900000000, 0.0002056200000000, 0.0000368800000000 ] - [ -0.0001361700000000, 0.0002212700000000, -0.0000408800000000 ] - [ 0.0000198200000000, -0.0000715100000000, 0.0001066900000000 ] - [ 0.0000545200000000, -0.0000598800000000, -0.0000992500000000 ] - [ 0.0001016400000000, -0.0000149900000000, 0.0000535400000000 ] - [ 0.0000480700000000, -0.0000006100000000, -0.0000824500000000 ] - [ -0.0001728100000000, -0.0001005000000000, 0.0000792800000000 ] - [ -0.0000108800000000, -0.0000233000000000, -0.0000712000000000 ] - [ -0.0000756800000000, 0.0000836400000000, 0.0002385400000000 ] - [ -0.0000995400000000, -0.0000438000000000, -0.0001319400000000 ] - [ -0.0003316900000000, -0.0000633400000000, -0.0000234400000000 ] - [ -0.0002443000000000, 0.0000096300000000, -0.0000169700000000 ] - [ -0.0000908000000000, -0.0001845900000000, 0.0000850100000000 ] - [ -0.0001617300000000, -0.0002210400000000, -0.0000518000000000 ] - [ 0.0000929400000000, 0.0001671400000000, 0.0000433100000000 ] - [ 0.0001173500000000, 0.0002110500000000, -0.0000195800000000 ] - [ -0.0000680700000000, 0.0000800100000000, 0.0000625500000000 ] - [ -0.0000456200000000, 0.0000475700000000, -0.0000674400000000 ] - [ 0.0000373200000000, 0.0000252800000000, 0.0001155000000000 ] - [ 0.0000170500000000, 0.0000896400000000, -0.0001158700000000 ] - [ 0.0001331000000000, -0.0002158100000000, -0.0000190800000000 ] - [ 0.0001587100000000, -0.0002598400000000, 0.0000415500000000 ] - [ 0.0002558400000000, 0.0000151600000000, 0.0000399400000000 ] - [ 0.0002533200000000, -0.0000082600000000, -0.0000367600000000 ] - [ -0.0001560700000000, 0.0002499000000000, 0.0000872100000000 ] - [ -0.0000836900000000, 0.0002150900000000, -0.0000518100000000 ] - [ 0.0000451300000000, -0.0001133800000000, 0.0001179600000000 ] - [ 0.0000667500000000, -0.0000530200000000, -0.0001166400000000 ] - [ 0.0001177300000000, -0.0000012400000000, -0.0000809200000000 ] - [ 0.0000617600000000, -0.0000165600000000, 0.0000504000000000 ] - [ -0.0000356500000000, -0.0000907500000000, -0.0000660100000000 ] - [ -0.0000168800000000, -0.0000591700000000, 0.0000592000000000 ] - [ -0.0000921200000000, 0.0000868300000000, 0.0002412400000000 ] - [ -0.0000699100000000, -0.0000431900000000, -0.0001324700000000 ] - [ -0.0002555400000000, 0.0000109000000000, -0.0000166300000000 ] - [ -0.0001659700000000, -0.0000615800000000, -0.0000240800000000 ] - [ -0.0001120100000000, -0.0002232300000000, 0.0000374100000000 ] - [ -0.0001163700000000, -0.0002074400000000, -0.0000411500000000 ] - [ 0.0001133000000000, 0.0002213200000000, -0.0000217500000000 ] - [ 0.0001783600000000, 0.0001890300000000, 0.0000102200000000 ] - [ -0.0000749200000000, 0.0001253900000000, -0.0000723100000000 ] - [ 0.0000861800000000, 0.0000513900000000, 0.0000767500000000 ] - [ 0.0000623200000000, 0.0000758400000000, 0.0001093900000000 ] - [ 0.0000284000000000, 0.0000876200000000, -0.0001000500000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0015658700000000, 0.0002204700000000, 0.0022921700000000 ] - [ -0.0005278000000000, 0.0006445000000000, -0.0004366300000000 ] - [ 0.0012602500000000, 0.0001932400000000, 0.0001647400000000 ] - [ 0.0009175800000000, 0.0000617200000000, -0.0000026300000000 ] - [ 0.0001623900000000, -0.0035103700000000, -0.0014138800000000 ] - [ 0.0004584100000000, -0.0008560400000000, 0.0001577000000000 ] - [ -0.0016089000000000, 0.0020345500000000, 0.0012089000000000 ] - [ 0.0003333500000000, 0.0008023500000000, -0.0000820900000000 ] - [ -0.0017192500000000, 0.0003532200000000, -0.0028511000000000 ] - [ -0.0004762400000000, -0.0005957900000000, 0.0005482400000000 ] - [ 0.0026108600000000, -0.0011178600000000, 0.0009338800000000 ] - [ -0.0006267600000000, 0.0000527800000000, -0.0000202900000000 ] - [ -0.0004848200000000, 0.0005384000000000, -0.0004071900000000 ] - [ -0.0011152600000000, -0.0005113900000000, 0.0021641200000000 ] - [ 0.0010699100000000, -0.0001198500000000, 0.0002812000000000 ] - [ 0.0019356200000000, -0.0012267800000000, -0.0020638400000000 ] - [ 0.0006047200000000, -0.0004208900000000, -0.0000026100000000 ] - [ 0.0006572000000000, -0.0001903200000000, 0.0003655900000000 ] - [ 0.0003479900000000, 0.0001473300000000, -0.0000774600000000 ] - [ 0.0003431800000000, 0.0002113700000000, -0.0000765800000000 ] - [ -0.0004281800000000, -0.0005566700000000, 0.0002025500000000 ] - [ -0.0006496400000000, 0.0000300200000000, -0.0006749700000000 ] - [ -0.0015149700000000, 0.0000663500000000, 0.0000689900000000 ] - [ -0.0015872100000000, 0.0001126100000000, -0.0001397400000000 ] - [ -0.0004571400000000, 0.0015661300000000, -0.0001418800000000 ] - [ -0.0003884300000000, 0.0007907100000000, 0.0000532800000000 ] - [ -0.0025873100000000, 0.0000367400000000, -0.0000755100000000 ] - [ 0.0006703000000000, 0.0000017600000000, 0.0000209900000000 ] - [ -0.0030939700000000, -0.0005625300000000, -0.0021072100000000 ] - [ 0.0003119000000000, -0.0006713900000000, 0.0002019600000000 ] - [ 0.0030435500000000, 0.0023507000000000, 0.0000768100000000 ] - [ 0.0005042700000000, 0.0008306700000000, -0.0001162000000000 ] - [ -0.0015814800000000, -0.0034304500000000, 0.0000221700000000 ] - [ -0.0004292500000000, -0.0008294000000000, -0.0000006700000000 ] - [ -0.0001848000000000, -0.0007015200000000, 0.0001632300000000 ] - [ -0.0007516000000000, -0.0000706100000000, -0.0000056700000000 ] - [ 0.0904395300000000, 0.0570093400000000, -0.0003246300000000 ] - [ 0.0010624800000000, 0.0000528700000000, 0.0000058400000000 ] - [ 0.0019249000000000, 0.0005453800000000, -0.0001367800000000 ] - [ 0.0019903300000000, 0.0004880500000000, 0.0001449200000000 ] - [ 0.0024632900000000, -0.0003086700000000, -0.0002085100000000 ] - [ 0.0025317500000000, -0.0003854900000000, 0.0001423600000000 ] - [ 0.0005109900000000, 0.0005537300000000, 0.0004860000000000 ] - [ 0.0005037900000000, 0.0004825600000000, -0.0004715000000000 ] - [ 0.0198465400000000, 0.0195448200000000, -0.0000294500000000 ] - [ -0.0000635400000000, 0.0006665900000000, 0.0000052900000000 ] - [ 0.1747894200000000, -0.0073942400000000, -0.0002990900000000 ] - [ -0.0000052500000000, -0.0004608900000000, 0.0000072900000000 ] - [ 0.0000866400000000, -0.0002471200000000, 0.0000352100000000 ] - [ 0.0005781300000000, -0.0001537000000000, 0.0000111800000000 ] - [ 0.0005084800000000, 0.0005595300000000, 0.0000123700000000 ] - [ 0.0003127100000000, 0.0005831800000000, 0.0000171200000000 ] - [ -0.0010439500000000, -0.0002198400000000, -0.0000064200000000 ] - [ 0.0001030200000000, -0.0005479700000000, 0.0000105800000000 ] - [ -0.0016681100000000, -0.0011826700000000, -0.0000177400000000 ] - [ -0.0008618600000000, -0.0001596100000000, -0.0000114500000000 ] - [ -0.0004224200000000, -0.0009191500000000, 0.0000093800000000 ] - [ -0.0001804000000000, -0.0001154400000000, -0.0000084900000000 ] - [ -0.0018136400000000, -0.0020103700000000, -0.0000558700000000 ] - [ -0.0007865100000000, -0.0012573900000000, 0.0000046800000000 ] - [ -0.0000893800000000, 0.0000165400000000, 0.0000070800000000 ] - [ -0.0014826100000000, -0.0001968600000000, -0.0000590000000000 ] - [ -0.0020144700000000, 0.0000462400000000, -0.0000169500000000 ] - [ -0.0000354100000000, 0.0005056500000000, -0.0000011300000000 ] - [ -0.0006389700000000, -0.0012508000000000, -0.0000176200000000 ] - [ 0.0001592800000000, -0.0006881900000000, 0.0000051500000000 ] - [ -0.0024039800000000, 0.0005627000000000, -0.0000306100000000 ] - [ -0.0009303300000000, 0.0000750700000000, 0.0000422100000000 ] - [ -0.0010285600000000, 0.0011444500000000, -0.0000114700000000 ] - [ -0.0029963400000000, 0.0016358600000000, 0.0000969700000000 ] - [ -0.0005787300000000, -0.0003235900000000, 0.0000026000000000 ] - [ -0.0013821000000000, 0.0005827700000000, -0.0000228000000000 ] - [ -0.3955138400000000, -0.0989379900000000, 0.0031116900000000 ] - [ -0.0001780900000000, -0.0003267000000000, -0.0000110100000000 ] - [ -0.0007818100000000, -0.0001243700000000, 0.0006254200000000 ] - [ -0.0007937100000000, -0.0001306800000000, -0.0006243300000000 ] - [ -0.0013819600000000, -0.0002480100000000, -0.0002262500000000 ] - [ -0.0014010300000000, -0.0002375000000000, 0.0002106000000000 ] - [ -0.0010366400000000, -0.0003452000000000, 0.0003690800000000 ] - [ -0.0013169900000000, -0.0001772900000000, -0.0006626100000000 ] - [ 0.0528732700000000, 0.0397116500000000, -0.0001120000000000 ] - [ -0.0001537500000000, -0.0000046300000000, -0.0000294700000000 ] - [ 0.0453077400000000, 0.0338990600000000, -0.0000442700000000 ] - [ -0.0002296300000000, -0.0001707300000000, -0.0000022400000000 ] - [ -0.0006037000000000, -0.0004419200000000, -0.0008828200000000 ] - [ -0.0006606000000000, -0.0003069700000000, 0.0009598300000000 ] - [ 0.0372428700000000, -0.0380289600000000, -0.0000538000000000 ] - [ -0.0003958200000000, -0.0000896800000000, -0.0000078000000000 ] - [ -0.0015192400000000, -0.0003015900000000, -0.0005970900000000 ] - [ -0.0015219400000000, -0.0002893000000000, 0.0006223700000000 ] - [ -0.0206056500000000, 0.0044877100000000, -0.0001272700000000 ] - [ -0.0001270800000000, 0.0002443600000000, -0.0000051600000000 ] - [ -0.0029786400000000, -0.0064181000000000, 0.0000366200000000 ] - [ -0.0001626000000000, 0.0000513600000000, -0.0000358200000000 ] - [ -0.0006966800000000, 0.0000182200000000, 0.0005178800000000 ] - [ -0.0007868600000000, 0.0002035100000000, -0.0003992500000000 ] - [ 0.0014086000000000, 0.0001325300000000, -0.0002111200000000 ] - [ 0.0004423500000000, -0.0000347200000000, 0.0000403900000000 ] - [ 0.0005477500000000, -0.0000346600000000, 0.0000111800000000 ] - [ 0.0003238000000000, 0.0000063100000000, -0.0000292700000000 ] - [ 0.0000874000000000, 0.0011060000000000, 0.0000788500000000 ] - [ -0.0000444000000000, 0.0003421600000000, -0.0000233700000000 ] - [ 0.0015220200000000, -0.0006707800000000, 0.0000017500000000 ] - [ 0.0002193600000000, -0.0001293100000000, -0.0000467200000000 ] - [ 0.0003964800000000, -0.0004453300000000, -0.0002854400000000 ] - [ 0.0001643700000000, -0.0001795800000000, 0.0000617800000000 ] - [ 0.0012855000000000, 0.0009761000000000, 0.0008015900000000 ] - [ 0.0005382400000000, 0.0002831700000000, -0.0005140400000000 ] - [ 0.0004949300000000, 0.0015798400000000, -0.0000291800000000 ] - [ 0.0000184200000000, 0.0001804800000000, 0.0000478600000000 ] - [ 0.0003993100000000, 0.0012767200000000, 0.0002200900000000 ] - [ -0.0001907800000000, 0.0005397600000000, -0.0000546000000000 ] - [ 0.0009370900000000, 0.0002651100000000, -0.0000874100000000 ] - [ 0.0000535000000000, -0.0001613400000000, 0.0000300400000000 ] - [ 0.0002756700000000, 0.0005570300000000, -0.0000428200000000 ] - [ -0.0000050400000000, 0.0003480900000000, -0.0000077100000000 ] - [ -0.0005227800000000, 0.0012214400000000, -0.0004350900000000 ] - [ -0.0001367500000000, 0.0006086800000000, 0.0004033400000000 ] - [ -0.0008865700000000, -0.0003077100000000, 0.0001211600000000 ] - [ -0.0000386000000000, 0.0000789600000000, -0.0000469400000000 ] - [ 0.0004417700000000, -0.0001083200000000, 0.0000205000000000 ] - [ 0.0014056300000000, 0.0000751100000000, 0.0000012200000000 ] - [ 0.0013678500000000, 0.0004394700000000, -0.0000742200000000 ] - [ 0.0004253900000000, 0.0000654700000000, 0.0000348700000000 ] - [ 0.0017034500000000, 0.0001703000000000, 0.0001329300000000 ] - [ 0.0001615100000000, 0.0002257200000000, -0.0000574500000000 ] - [ 0.0002864400000000, 0.0006977000000000, -0.0002273900000000 ] - [ 0.0000940900000000, -0.0000057700000000, 0.0000026800000000 ] - [ 0.0006195900000000, 0.0003130600000000, -0.0005189700000000 ] - [ 0.0016363600000000, 0.0007474700000000, 0.0008971000000000 ] - [ -0.0000343800000000, -0.0001959100000000, -0.0000700100000000 ] - [ 0.0000150700000000, -0.0005920700000000, 0.0000080900000000 ] - [ 0.0008035700000000, -0.0012103900000000, 0.0006829800000000 ] - [ 0.0000371500000000, -0.0001309900000000, -0.0001376800000000 ] - [ -0.0000850900000000, -0.0003097500000000, 0.0000520200000000 ] - [ 0.0012683900000000, -0.0011362100000000, -0.0005994200000000 ] - [ 0.0009249200000000, -0.0006971200000000, 0.0000036800000000 ] - [ 0.0000442200000000, -0.0002811000000000, -0.0000242700000000 ] - [ 0.0007173900000000, -0.0000095400000000, -0.0000734100000000 ] - [ 0.0024526900000000, -0.0000832600000000, 0.0003670600000000 ] - [ 0.0005502800000000, -0.0002701900000000, 0.0004859300000000 ] - [ 0.0019212200000000, -0.0006098000000000, -0.0009837300000000 ] - [ 0.0022282300000000, 0.0003064800000000, -0.0001515800000000 ] - [ 0.0003094700000000, 0.0001173300000000, 0.0000453600000000 ]- atom: 73 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0007518500000000, 0.0012078800000000, -0.0023146400000000 ] - [ -0.0002942600000000, 0.0007821000000000, 0.0004414900000000 ] - [ 0.0003837800000000, -0.0001868600000000, -0.0001606100000000 ] - [ 0.0007290300000000, -0.0000582600000000, 0.0000020900000000 ] - [ 0.0006765600000000, 0.0020961900000000, 0.0014204700000000 ] - [ 0.0003648400000000, -0.0005703600000000, -0.0001586700000000 ] - [ 0.0024435700000000, -0.0006204200000000, -0.0012177100000000 ] - [ 0.0004913200000000, 0.0006255200000000, 0.0000825400000000 ] - [ 0.0009032100000000, -0.0017826000000000, 0.0028538200000000 ] - [ -0.0003461100000000, -0.0008333700000000, -0.0005495400000000 ] - [ -0.0043014000000000, 0.0011519300000000, -0.0009591400000000 ] - [ -0.0010221100000000, -0.0000564000000000, 0.0000205200000000 ] - [ -0.0003348700000000, 0.0008905600000000, 0.0004102500000000 ] - [ 0.0003032300000000, 0.0019426000000000, -0.0021687700000000 ] - [ 0.0005728700000000, 0.0001220400000000, -0.0002815800000000 ] - [ -0.0003061200000000, 0.0012338700000000, 0.0020792100000000 ] - [ 0.0002186000000000, -0.0010087800000000, 0.0000038700000000 ] - [ 0.0001640300000000, -0.0012384800000000, -0.0003666900000000 ] - [ 0.0004781800000000, 0.0012865600000000, 0.0000769000000000 ] - [ 0.0004844000000000, 0.0012220200000000, 0.0000769600000000 ] - [ -0.0003968900000000, -0.0008735200000000, -0.0002028300000000 ] - [ -0.0001768600000000, -0.0014647800000000, 0.0006778400000000 ] - [ -0.0001283200000000, -0.0000709500000000, -0.0000710000000000 ] - [ -0.0000562600000000, -0.0001173400000000, 0.0001426500000000 ] - [ -0.0003653700000000, -0.0001401100000000, 0.0001419200000000 ] - [ -0.0004332800000000, 0.0006369400000000, -0.0000522600000000 ] - [ 0.0042398100000000, -0.0000341700000000, 0.0000742900000000 ] - [ 0.0009775400000000, 0.0000004600000000, -0.0000201800000000 ] - [ 0.0039486300000000, -0.0008716000000000, 0.0021314200000000 ] - [ 0.0005100200000000, -0.0007578500000000, -0.0002044800000000 ] - [ -0.0020856400000000, -0.0010311000000000, -0.0001811600000000 ] - [ 0.0003207000000000, 0.0005976400000000, 0.0001177300000000 ] - [ 0.0007692600000000, 0.0020310500000000, -0.0000222900000000 ] - [ -0.0003959400000000, -0.0005991500000000, 0.0000011700000000 ] - [ -0.0014598900000000, 0.0007202700000000, -0.0001739300000000 ] - [ -0.0008953200000000, 0.0000697300000000, 0.0000061500000000 ] - [ -0.0874901900000000, -0.0529317700000000, 0.0003119000000000 ] - [ 0.0002983000000000, -0.0000500800000000, -0.0000061200000000 ] - [ -0.0012544900000000, 0.0006390000000000, 0.0001427600000000 ] - [ -0.0013191700000000, 0.0006956500000000, -0.0001496200000000 ] - [ -0.0017987400000000, -0.0008758900000000, 0.0002187500000000 ] - [ -0.0018654300000000, -0.0008023100000000, -0.0001529400000000 ] - [ -0.0018925200000000, -0.0005593200000000, -0.0004877200000000 ] - [ -0.0018846500000000, -0.0004882500000000, 0.0004739000000000 ] - [ -0.0208836600000000, -0.0185121900000000, 0.0000287900000000 ] - [ -0.0006163900000000, 0.0005132400000000, -0.0000055300000000 ] - [ -0.1914132900000000, 0.0053477800000000, 0.0003201100000000 ] - [ -0.0006774400000000, -0.0007181200000000, -0.0000078200000000 ] - [ 0.0012803400000000, 0.0002489900000000, -0.0000364000000000 ] - [ 0.0007824000000000, 0.0001612300000000, -0.0000114100000000 ] - [ 0.0001621600000000, 0.0006193100000000, -0.0000124100000000 ] - [ 0.0003649200000000, 0.0006001700000000, -0.0000163900000000 ] - [ 0.0017225200000000, -0.0009695000000000, 0.0000068100000000 ] - [ 0.0005720600000000, -0.0006349300000000, -0.0000101800000000 ] - [ 0.0002967200000000, 0.0011881100000000, 0.0000183900000000 ] - [ -0.0005134200000000, 0.0001622100000000, 0.0000121800000000 ] - [ -0.0002750300000000, 0.0021138300000000, -0.0000093900000000 ] - [ -0.0005113500000000, 0.0013096300000000, 0.0000085900000000 ] - [ 0.0011324000000000, 0.0008349000000000, 0.0000552500000000 ] - [ 0.0001016700000000, 0.0000815100000000, -0.0000049800000000 ] - [ 0.0014724600000000, -0.0000176800000000, -0.0000078800000000 ] - [ 0.0028759600000000, 0.0002011100000000, 0.0000593600000000 ] - [ 0.0027175800000000, 0.0011380800000000, 0.0000172400000000 ] - [ 0.0007248000000000, 0.0006749600000000, 0.0000020300000000 ] - [ 0.0013378700000000, 0.0000716600000000, 0.0000176000000000 ] - [ 0.0005318600000000, -0.0005004000000000, -0.0000048200000000 ] - [ 0.0010565900000000, -0.0005675500000000, 0.0000304900000000 ] - [ -0.0004291300000000, -0.0000820700000000, -0.0000417600000000 ] - [ 0.0003595600000000, 0.0000366800000000, 0.0000109000000000 ] - [ 0.0023353500000000, -0.0004576900000000, -0.0000969200000000 ] - [ -0.0000954100000000, -0.0008601900000000, -0.0000033200000000 ] - [ 0.0007100900000000, -0.0017627300000000, 0.0000221200000000 ] - [ 0.4110235300000000, 0.0953054700000000, -0.0029864800000000 ] - [ 0.0004287500000000, -0.0001072600000000, 0.0000109600000000 ] - [ 0.0012867000000000, 0.0001249100000000, -0.0006343700000000 ] - [ 0.0012984200000000, 0.0001329800000000, 0.0006333200000000 ] - [ 0.0011449300000000, 0.0006844800000000, 0.0002246700000000 ] - [ 0.0011631100000000, 0.0006751700000000, -0.0002088100000000 ] - [ 0.0011258900000000, 0.0001990900000000, -0.0003784200000000 ] - [ 0.0014083500000000, 0.0000344100000000, 0.0006711100000000 ] - [ -0.0520070900000000, -0.0390684100000000, 0.0001162300000000 ] - [ 0.0003296500000000, 0.0000050600000000, 0.0000291300000000 ] - [ -0.0462990100000000, -0.0347379100000000, 0.0000343100000000 ] - [ 0.0001466500000000, 0.0000251500000000, 0.0000017800000000 ] - [ 0.0004394100000000, 0.0004469400000000, 0.0008894500000000 ] - [ 0.0004982300000000, 0.0003103100000000, -0.0009674400000000 ] - [ -0.0384266700000000, 0.0387865500000000, 0.0000445400000000 ] - [ -0.0000989400000000, 0.0000885000000000, 0.0000076900000000 ] - [ 0.0012865900000000, -0.0001263600000000, 0.0005973800000000 ] - [ 0.0012849700000000, -0.0001415700000000, -0.0006224500000000 ] - [ 0.0209774900000000, -0.0046372600000000, 0.0001260600000000 ] - [ 0.0003716700000000, 0.0001766700000000, 0.0000051800000000 ] - [ 0.0029667900000000, 0.0066015500000000, -0.0000354400000000 ] - [ 0.0000750500000000, 0.0001030600000000, 0.0000358600000000 ] - [ 0.0007830300000000, 0.0001254600000000, -0.0005229800000000 ] - [ 0.0008717100000000, -0.0000608200000000, 0.0004047400000000 ] - [ -0.0011621400000000, -0.0005708800000000, 0.0002130700000000 ] - [ -0.0001946400000000, -0.0004021900000000, -0.0000407800000000 ] - [ -0.0000370000000000, 0.0000428700000000, -0.0000110500000000 ] - [ 0.0001824600000000, -0.0000025700000000, 0.0000292100000000 ] - [ -0.0003331700000000, -0.0006754400000000, -0.0000793900000000 ] - [ -0.0002046500000000, 0.0000918800000000, 0.0000232300000000 ] - [ -0.0014437200000000, 0.0005311700000000, -0.0000026400000000 ] - [ -0.0001332200000000, -0.0000218600000000, 0.0000469800000000 ] - [ -0.0002314000000000, 0.0004505900000000, 0.0002869700000000 ] - [ 0.0000051700000000, 0.0001808000000000, -0.0000618300000000 ] - [ -0.0013717400000000, -0.0011198500000000, -0.0008027700000000 ] - [ -0.0006222000000000, -0.0004304900000000, 0.0005141300000000 ] - [ -0.0006621900000000, -0.0015878700000000, 0.0000279400000000 ] - [ -0.0001799800000000, -0.0001816300000000, -0.0000480800000000 ] - [ -0.0008949600000000, -0.0012819200000000, -0.0002212800000000 ] - [ -0.0003088200000000, -0.0005437000000000, 0.0000546100000000 ] - [ -0.0011821700000000, -0.0007008900000000, 0.0000872100000000 ] - [ -0.0002960400000000, -0.0002760100000000, -0.0000303700000000 ] - [ -0.0000142000000000, -0.0001178400000000, 0.0000388900000000 ] - [ 0.0002653500000000, 0.0000810800000000, 0.0000074900000000 ] - [ 0.0004507400000000, -0.0010843800000000, 0.0004381000000000 ] - [ 0.0000556000000000, -0.0004721500000000, -0.0004070100000000 ] - [ 0.0009776300000000, 0.0004549500000000, -0.0001159300000000 ] - [ 0.0001230400000000, 0.0000613700000000, 0.0000466800000000 ] - [ -0.0001975400000000, -0.0003261900000000, -0.0000204800000000 ] - [ -0.0011652200000000, -0.0005188800000000, 0.0000004700000000 ] - [ -0.0008826500000000, -0.0004457800000000, 0.0000753700000000 ] - [ 0.0000741600000000, -0.0000655300000000, -0.0000353000000000 ] - [ -0.0019668500000000, 0.0002632400000000, -0.0001325300000000 ] - [ -0.0004153700000000, 0.0002162400000000, 0.0000573400000000 ] - [ -0.0002107800000000, -0.0008462200000000, 0.0002278400000000 ] - [ -0.0000124800000000, -0.0001365400000000, -0.0000031500000000 ] - [ -0.0004620400000000, -0.0003167800000000, 0.0005248700000000 ] - [ -0.0014874100000000, -0.0007550500000000, -0.0009064800000000 ] - [ -0.0000488800000000, 0.0000571300000000, 0.0000690100000000 ] - [ -0.0000968400000000, 0.0004497700000000, -0.0000061400000000 ] - [ -0.0009840400000000, 0.0012133700000000, -0.0006856600000000 ] - [ -0.0002083800000000, 0.0001306200000000, 0.0001375200000000 ] - [ -0.0004247100000000, 0.0003066700000000, -0.0000521300000000 ] - [ -0.0017806700000000, 0.0011307300000000, 0.0005996500000000 ] - [ -0.0011940300000000, 0.0002631300000000, -0.0000037800000000 ] - [ -0.0003045200000000, -0.0001498800000000, 0.0000241300000000 ] - [ -0.0004780100000000, 0.0004514100000000, 0.0000743900000000 ] - [ -0.0022231300000000, 0.0005212100000000, -0.0003700900000000 ] - [ -0.0006371400000000, 0.0004170000000000, -0.0004878900000000 ] - [ -0.0020159900000000, 0.0007604400000000, 0.0009871500000000 ] - [ -0.0021599100000000, -0.0001618800000000, 0.0001555400000000 ] - [ -0.0002325400000000, 0.0000218900000000, -0.0000464900000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000854900000000, 0.0008255400000000, 0.0000384800000000 ] - [ -0.0005669600000000, 0.0006393700000000, -0.0001745200000000 ] - [ 0.0008111500000000, -0.0000826300000000, 0.0001489000000000 ] - [ 0.0008107600000000, 0.0000766900000000, -0.0001266000000000 ] - [ 0.0002648300000000, -0.0010341000000000, 0.0000578900000000 ] - [ 0.0004351800000000, -0.0006841800000000, -0.0001651100000000 ] - [ 0.0004503500000000, 0.0007057300000000, 0.0001532800000000 ] - [ 0.0003938800000000, 0.0007281700000000, -0.0001576900000000 ] - [ -0.0016381900000000, -0.0007634400000000, -0.0002545900000000 ] - [ -0.0001788900000000, -0.0006679600000000, -0.0003203800000000 ] - [ -0.0007700800000000, -0.0013852700000000, 0.0016287100000000 ] - [ -0.0008412100000000, -0.0000677400000000, -0.0003066100000000 ] - [ -0.0005556300000000, 0.0006146800000000, -0.0001739500000000 ] - [ -0.0000694100000000, 0.0010855800000000, 0.0000283800000000 ] - [ 0.0009838800000000, 0.0001829600000000, -0.0003216300000000 ] - [ 0.0001800000000000, -0.0010261500000000, -0.0002588300000000 ] - [ 0.0001731500000000, -0.0005365700000000, -0.0001784500000000 ] - [ 0.0004444000000000, -0.0010055700000000, -0.0001780100000000 ] - [ 0.0004657400000000, 0.0007021200000000, -0.0000095100000000 ] - [ 0.0004098100000000, 0.0007017200000000, -0.0000062700000000 ] - [ -0.0003531300000000, -0.0007645900000000, -0.0001256800000000 ] - [ -0.0004917300000000, -0.0006829700000000, 0.0001429400000000 ] - [ -0.0008373400000000, 0.0000018100000000, -0.0000032900000000 ] - [ -0.0008091600000000, 0.0000509100000000, -0.0000127900000000 ] - [ -0.0004720500000000, 0.0006832700000000, 0.0002913500000000 ] - [ -0.0004337800000000, 0.0007014400000000, -0.0001668700000000 ] - [ 0.0008852000000000, 0.0000666400000000, 0.0001878500000000 ] - [ 0.0008231200000000, 0.0000304400000000, -0.0001588400000000 ] - [ 0.0000548500000000, -0.0006811300000000, 0.0000484400000000 ] - [ 0.0004501700000000, -0.0007082900000000, -0.0001647200000000 ] - [ -0.0007334700000000, 0.0014204400000000, 0.0016235200000000 ] - [ 0.0003444600000000, 0.0007337600000000, -0.0003075400000000 ] - [ -0.0003265400000000, -0.0007013500000000, 0.0001874900000000 ] - [ -0.0003869200000000, -0.0007295600000000, -0.0001588600000000 ] - [ -0.0008126700000000, 0.0000430400000000, 0.0001458700000000 ] - [ -0.0008213900000000, -0.0000250000000000, -0.0001571900000000 ] - [ 0.0002159600000000, -0.0005172000000000, 0.0476614700000000 ] - [ 0.0006790500000000, -0.0000001200000000, -0.0001372500000000 ] - [ 0.0004357500000000, -0.0006944700000000, -0.0002318600000000 ] - [ 0.0002708700000000, 0.0018614800000000, -0.0002125100000000 ] - [ 0.0004869000000000, -0.0008436800000000, -0.0012597000000000 ] - [ 0.0001954200000000, -0.0003391800000000, -0.0012354000000000 ] - [ 0.0004054200000000, -0.0007092400000000, -0.0002157300000000 ] - [ -0.0017257400000000, 0.0007110400000000, -0.0002285100000000 ] - [ -0.0004324900000000, 0.0005664000000000, 0.0006108400000000 ] - [ -0.0003352000000000, 0.0005907400000000, -0.0001008300000000 ] - [ 0.0000630200000000, -0.0009217800000000, 0.0476624800000000 ] - [ -0.0003399200000000, -0.0005888400000000, -0.0001373200000000 ] - [ 0.0003502900000000, 0.0004881700000000, 0.0000425800000000 ] - [ 0.0006551800000000, -0.0000696300000000, -0.0000197100000000 ] - [ 0.0002666500000000, 0.0004956500000000, 0.0000865500000000 ] - [ 0.0003373800000000, 0.0006529400000000, -0.0000515300000000 ] - [ 0.0003211900000000, -0.0006071400000000, 0.0000398200000000 ] - [ 0.0003222100000000, -0.0005384100000000, -0.0000364000000000 ] - [ -0.0007208500000000, -0.0000225000000000, 0.0000372800000000 ] - [ -0.0006589900000000, 0.0000335800000000, -0.0000406100000000 ] - [ -0.0000616800000000, 0.0011086600000000, -0.0000238400000000 ] - [ -0.0003401500000000, 0.0004592800000000, -0.0000170900000000 ] - [ -0.0003110100000000, -0.0003955300000000, 0.0000106900000000 ] - [ -0.0003477300000000, -0.0006173800000000, -0.0000225700000000 ] - [ 0.0006589900000000, 0.0000090400000000, -0.0000221500000000 ] - [ 0.0008679200000000, -0.0000701700000000, 0.0000102300000000 ] - [ 0.0002979000000000, 0.0005674600000000, 0.0000377100000000 ] - [ 0.0003848600000000, 0.0005979300000000, -0.0000407400000000 ] - [ 0.0003169600000000, -0.0005978300000000, 0.0000399700000000 ] - [ 0.0003813500000000, -0.0006324100000000, -0.0000366400000000 ] - [ -0.0008110600000000, -0.0000171800000000, 0.0000863500000000 ] - [ -0.0006300400000000, -0.0000351000000000, -0.0000516500000000 ] - [ -0.0004545400000000, 0.0006641300000000, -0.0000167900000000 ] - [ 0.0002426600000000, 0.0005775500000000, -0.0000237300000000 ] - [ -0.0004161100000000, -0.0005766400000000, -0.0000195500000000 ] - [ -0.0000891300000000, -0.0011157600000000, 0.0000418800000000 ] - [ 0.0027469700000000, 0.0022804300000000, -0.0391920000000000 ] - [ 0.0001117700000000, -0.0002208700000000, 0.0001740500000000 ] - [ 0.0002161600000000, 0.0007147900000000, 0.0006400600000000 ] - [ 0.0002573300000000, -0.0007157400000000, 0.0006295400000000 ] - [ -0.0003507900000000, 0.0005911300000000, 0.0001453000000000 ] - [ 0.0000853900000000, -0.0001643000000000, 0.0001442200000000 ] - [ 0.0001899300000000, -0.0002333400000000, 0.0011107000000000 ] - [ -0.0000192000000000, 0.0001276000000000, 0.0010964200000000 ] - [ -0.0000670500000000, 0.0001336500000000, -0.0146814700000000 ] - [ 0.0000944800000000, 0.0000182500000000, 0.0002425000000000 ] - [ 0.0001450800000000, -0.0001534900000000, -0.0146839400000000 ] - [ -0.0000253900000000, -0.0000782300000000, 0.0002425100000000 ] - [ -0.0007359500000000, 0.0001205200000000, 0.0000089800000000 ] - [ 0.0005394300000000, -0.0001344000000000, 0.0000063600000000 ] - [ -0.0000833800000000, 0.0000742800000000, -0.0157854100000000 ] - [ -0.0002508400000000, 0.0000070700000000, 0.0001107200000000 ] - [ -0.0007504000000000, 0.0001587500000000, 0.0006400100000000 ] - [ 0.0004680000000000, -0.0005933500000000, 0.0006295000000000 ] - [ 0.0002274900000000, 0.0001387000000000, -0.0157827000000000 ] - [ 0.0001255400000000, 0.0002034700000000, 0.0001108600000000 ] - [ 0.0001163500000000, 0.0001441100000000, 0.0007222600000000 ] - [ -0.0000592400000000, 0.0000691400000000, 0.0001614600000000 ] - [ 0.0002426000000000, 0.0006938800000000, 0.0000028400000000 ] - [ -0.0001737900000000, -0.0005389300000000, 0.0000122400000000 ] - [ 0.0001240700000000, -0.0004654200000000, -0.0000515200000000 ] - [ 0.0001428000000000, -0.0001815400000000, 0.0000249400000000 ] - [ 0.0002630300000000, 0.0000912600000000, -0.0000440100000000 ] - [ 0.0002532000000000, -0.0000369600000000, 0.0000548600000000 ] - [ -0.0000481000000000, 0.0003209100000000, -0.0001450100000000 ] - [ -0.0001474300000000, 0.0001623600000000, 0.0000777500000000 ] - [ 0.0000383900000000, -0.0000354200000000, -0.0000977600000000 ] - [ 0.0000358200000000, -0.0001168800000000, 0.0001154100000000 ] - [ 0.0002716200000000, -0.0001643800000000, -0.0000919400000000 ] - [ 0.0001026100000000, 0.0000716300000000, 0.0001019900000000 ] - [ -0.0000679300000000, -0.0001089400000000, -0.0001269500000000 ] - [ -0.0000361600000000, -0.0000959000000000, 0.0000417500000000 ] - [ -0.0000530800000000, -0.0000123000000000, -0.0001128900000000 ] - [ -0.0001003100000000, 0.0000310300000000, 0.0001294600000000 ] - [ -0.0003967700000000, -0.0003432300000000, -0.0000686300000000 ] - [ -0.0002315500000000, 0.0000726100000000, 0.0000168700000000 ] - [ -0.0001247600000000, -0.0002082700000000, -0.0000437900000000 ] - [ -0.0000958400000000, -0.0002378300000000, 0.0000547600000000 ] - [ 0.0001697200000000, -0.0004571700000000, 0.0002944900000000 ] - [ 0.0001360000000000, 0.0002768500000000, 0.0000438500000000 ] - [ -0.0004672100000000, -0.0002620800000000, 0.0001891100000000 ] - [ -0.0000251100000000, 0.0001898500000000, 0.0001596000000000 ] - [ 0.0001975100000000, 0.0004231200000000, -0.0005816000000000 ] - [ 0.0000573300000000, 0.0000116100000000, 0.0002183400000000 ] - [ 0.0001639300000000, -0.0002137900000000, 0.0000243300000000 ] - [ -0.0000862400000000, -0.0000941100000000, -0.0000501200000000 ] - [ 0.0002547100000000, -0.0000075900000000, -0.0000445000000000 ] - [ 0.0002440200000000, 0.0000312600000000, 0.0000549200000000 ] - [ 0.0000137900000000, 0.0002320800000000, -0.0001459800000000 ] - [ -0.0001810400000000, 0.0002245300000000, 0.0000776700000000 ] - [ 0.0000765500000000, -0.0000974600000000, -0.0001003900000000 ] - [ 0.0000033000000000, -0.0000589000000000, 0.0001160300000000 ] - [ 0.0000643300000000, 0.0000147500000000, 0.0000388900000000 ] - [ 0.0000351000000000, -0.0000035500000000, -0.0001223500000000 ] - [ 0.0000309700000000, -0.0000893700000000, 0.0001006800000000 ] - [ -0.0000859500000000, 0.0001743000000000, -0.0000894400000000 ] - [ 0.0003076700000000, -0.0000442500000000, -0.0005799100000000 ] - [ -0.0001273300000000, 0.0000414600000000, 0.0002181800000000 ] - [ -0.0001923100000000, -0.0000274700000000, 0.0000431700000000 ] - [ -0.0008081300000000, 0.0003670200000000, 0.0002914700000000 ] - [ -0.0000386100000000, -0.0002524400000000, -0.0000442900000000 ] - [ -0.0001587800000000, -0.0001918500000000, 0.0000548400000000 ] - [ 0.0001955400000000, 0.0001981600000000, 0.0000161200000000 ] - [ -0.0002458500000000, 0.0002593100000000, -0.0000666900000000 ] - [ 0.0000720600000000, 0.0000260200000000, 0.0001592800000000 ] - [ -0.0005395700000000, -0.0001235600000000, 0.0001897400000000 ] - [ 0.0000483800000000, 0.0001076400000000, -0.0001165800000000 ] - [ 0.0000559600000000, 0.0000381300000000, 0.0001299400000000 ]- atom: 79 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0026739900000000, -0.0005588200000000, -0.0015239900000000 ] - [ -0.0004682300000000, 0.0006984800000000, 0.0001866000000000 ] - [ 0.0005665600000000, 0.0009785500000000, -0.0003360200000000 ] - [ 0.0008044300000000, 0.0000954800000000, 0.0000586000000000 ] - [ 0.0007723700000000, -0.0011495100000000, -0.0001333300000000 ] - [ 0.0004513100000000, -0.0008488800000000, 0.0000451000000000 ] - [ -0.0001468500000000, 0.0011695300000000, -0.0005841200000000 ] - [ 0.0002682300000000, 0.0008279500000000, 0.0002028200000000 ] - [ 0.0029388600000000, 0.0006291200000000, -0.0011781200000000 ] - [ -0.0003833300000000, -0.0008496000000000, -0.0001861300000000 ] - [ 0.0009362000000000, -0.0002097300000000, -0.0000288800000000 ] - [ -0.0003043600000000, 0.0000415600000000, 0.0000156200000000 ] - [ -0.0000905300000000, -0.0004960100000000, -0.0002909900000000 ] - [ -0.0003716700000000, 0.0005953600000000, 0.0001133600000000 ] - [ 0.0052319500000000, -0.0008601800000000, -0.0004804500000000 ] - [ 0.0009287900000000, -0.0000455100000000, -0.0000235900000000 ] - [ 0.0009632700000000, 0.0007958800000000, 0.0000821300000000 ] - [ 0.0004788100000000, -0.0006228000000000, -0.0000027800000000 ] - [ 0.0002096500000000, 0.0004530400000000, -0.0001209400000000 ] - [ 0.0003902100000000, 0.0006747300000000, 0.0000445400000000 ] - [ -0.0009405100000000, 0.0004547800000000, 0.0003930100000000 ] - [ -0.0004556300000000, -0.0006215100000000, -0.0000144200000000 ] - [ -0.0022636700000000, -0.0001880000000000, -0.0001621900000000 ] - [ -0.0009438800000000, -0.0000252700000000, 0.0000596600000000 ] - [ -0.0003932900000000, 0.0010989100000000, 0.0002171800000000 ] - [ -0.0004124800000000, 0.0012004900000000, -0.0001289900000000 ] - [ 0.0002425600000000, -0.0003761000000000, 0.0005744300000000 ] - [ 0.0004745900000000, -0.0003006100000000, -0.0001551800000000 ] - [ 0.0001898500000000, -0.0007166500000000, -0.0001817500000000 ] - [ -0.0005829800000000, -0.0007873200000000, 0.0008371100000000 ] - [ 0.0006176700000000, 0.0007971500000000, 0.0004402300000000 ] - [ 0.0013908500000000, 0.0005099600000000, -0.0011578100000000 ] - [ -0.0004634800000000, -0.0009250600000000, -0.0002439000000000 ] - [ -0.0007575300000000, -0.0009655800000000, 0.0004669100000000 ] - [ -0.0008126100000000, 0.0000460800000000, -0.0000286500000000 ] - [ -0.0008530000000000, 0.0002874300000000, 0.0001907300000000 ] - [ 0.0026022200000000, -0.0000776200000000, -0.0001258500000000 ] - [ 0.0022923500000000, -0.0002050000000000, 0.0000826500000000 ] - [ 0.0038183300000000, 0.0042452500000000, -0.0001900300000000 ] - [ 0.0005054600000000, 0.0005386200000000, 0.0000150800000000 ] - [ 0.1337974800000000, -0.1338635200000000, 0.0001291900000000 ] - [ 0.0006143500000000, -0.0007017000000000, 0.0000091700000000 ] - [ -0.0089482100000000, 0.0168926000000000, -0.0002147800000000 ] - [ -0.0005633300000000, 0.0000100800000000, 0.0000175600000000 ] - [ 0.0002138300000000, 0.0010359300000000, -0.0002549400000000 ] - [ 0.0001762200000000, 0.0011321200000000, 0.0002755900000000 ] - [ 0.0005357700000000, -0.0004876900000000, -0.0005374800000000 ] - [ 0.0009005200000000, -0.0000523000000000, 0.0005403900000000 ] - [ 0.0011101600000000, 0.0000466000000000, 0.0000046300000000 ] - [ 0.0007040700000000, 0.0000077100000000, 0.0000250200000000 ] - [ 0.0004538000000000, 0.0006365600000000, 0.0000294800000000 ] - [ 0.0014188800000000, 0.0009805100000000, 0.0000427900000000 ] - [ 0.0002279000000000, -0.0005721100000000, 0.0000192300000000 ] - [ 0.0002109900000000, -0.0004161800000000, 0.0000044900000000 ] - [ -0.0005600300000000, -0.0001485300000000, -0.0000048400000000 ] - [ -0.0009849900000000, -0.0005965200000000, -0.0000245400000000 ] - [ 0.0007813400000000, -0.0008737500000000, -0.0000709100000000 ] - [ -0.0002405500000000, 0.0004639900000000, 0.0000285700000000 ] - [ -0.0007374200000000, -0.0017712700000000, -0.0000088200000000 ] - [ -0.0004146400000000, -0.0007725700000000, 0.0000201000000000 ] - [ -0.0015752100000000, 0.0002418200000000, -0.0000222400000000 ] - [ 0.0003701000000000, 0.0000493600000000, 0.0000105200000000 ] - [ -0.0018630900000000, 0.0002633300000000, -0.0000040400000000 ] - [ -0.0003422400000000, 0.0004499600000000, -0.0000211700000000 ] - [ -0.0007783200000000, -0.0003894900000000, 0.0000230800000000 ] - [ -0.0002077900000000, -0.0004377400000000, -0.0000176200000000 ] - [ -0.0027166000000000, 0.0008915800000000, 0.0001315100000000 ] - [ -0.0016699600000000, 0.0001326200000000, -0.0000319400000000 ] - [ -0.0029234800000000, 0.0015628000000000, -0.0000773500000000 ] - [ -0.0006295300000000, 0.0007245800000000, 0.0000466400000000 ] - [ -0.0018268300000000, 0.0006326700000000, -0.0000370100000000 ] - [ -0.0005188100000000, -0.0004232300000000, 0.0000285800000000 ] - [ -0.0009605700000000, -0.0004848600000000, 0.0001476200000000 ] - [ -0.0012391600000000, -0.0003259800000000, -0.0000649200000000 ] - [ -0.0144096700000000, 0.0003750100000000, -0.0001765600000000 ] - [ 0.0001253900000000, 0.0000611400000000, -0.0000126800000000 ] - [ -0.0030595600000000, -0.0062866900000000, 0.0001493200000000 ] - [ -0.0002418500000000, 0.0001893600000000, -0.0000146000000000 ] - [ -0.1721137500000000, 0.1660478100000000, 0.0039248500000000 ] - [ -0.0001614800000000, 0.0000015300000000, -0.0000460300000000 ] - [ -0.0012512500000000, 0.0005009900000000, -0.0009397200000000 ] - [ -0.0008390700000000, 0.0007358800000000, 0.0004286900000000 ] - [ -0.0004719000000000, -0.0000561800000000, 0.0006831100000000 ] - [ -0.0004723200000000, -0.0005234300000000, -0.0010593500000000 ] - [ 0.0084832100000000, -0.0041152800000000, 0.0000292700000000 ] - [ -0.0001366200000000, -0.0000389200000000, -0.0000476400000000 ] - [ -0.0005949000000000, -0.0001768300000000, 0.0004337100000000 ] - [ -0.0006529200000000, -0.0003784800000000, -0.0004253500000000 ] - [ 0.0453414500000000, -0.0430554000000000, -0.0001154300000000 ] - [ -0.0003110500000000, -0.0001810300000000, -0.0000179000000000 ] - [ -0.0007061200000000, 0.0004810800000000, 0.0002193500000000 ] - [ -0.0006180700000000, 0.0004256200000000, -0.0001999300000000 ] - [ -0.0001690300000000, -0.0001771600000000, 0.0002369800000000 ] - [ -0.0001011800000000, -0.0002136700000000, -0.0002755400000000 ] - [ -0.0017718100000000, -0.0018456500000000, 0.0000565600000000 ] - [ -0.0000321600000000, 0.0000968400000000, -0.0000378800000000 ] - [ 0.0003727100000000, -0.0001071200000000, 0.0000341500000000 ] - [ 0.0001765900000000, -0.0002002500000000, -0.0000381800000000 ] - [ 0.0002312000000000, -0.0000061800000000, -0.0000222200000000 ] - [ 0.0001379700000000, -0.0002145500000000, -0.0000188700000000 ] - [ -0.0002201000000000, 0.0002706700000000, 0.0000159200000000 ] - [ -0.0006108500000000, 0.0009455000000000, -0.0004228000000000 ] - [ 0.0003481600000000, -0.0000242600000000, 0.0000312400000000 ] - [ 0.0004292000000000, -0.0001819700000000, -0.0001451000000000 ] - [ -0.0000660200000000, -0.0010270900000000, -0.0003554500000000 ] - [ 0.0000680600000000, -0.0001086100000000, -0.0000228300000000 ] - [ 0.0007577000000000, 0.0015053100000000, 0.0001889500000000 ] - [ 0.0000189700000000, 0.0000797600000000, 0.0000000700000000 ] - [ -0.0001596700000000, 0.0001391100000000, 0.0000381700000000 ] - [ 0.0000481100000000, 0.0004119500000000, 0.0000171800000000 ] - [ -0.0004360000000000, 0.0011432800000000, 0.0000252600000000 ] - [ -0.0002626500000000, 0.0001149600000000, -0.0000363500000000 ] - [ -0.0001147600000000, -0.0000783100000000, -0.0000715200000000 ] - [ -0.0000668400000000, 0.0000794300000000, 0.0000461500000000 ] - [ -0.0008051600000000, 0.0003758200000000, -0.0001580600000000 ] - [ 0.0000484900000000, 0.0002268800000000, -0.0000151600000000 ] - [ -0.0006074700000000, 0.0015218600000000, 0.0008189800000000 ] - [ -0.0001800500000000, 0.0001439100000000, -0.0001005000000000 ] - [ -0.0000754400000000, 0.0000353200000000, -0.0000017100000000 ] - [ -0.0015313100000000, -0.0004019900000000, 0.0001482100000000 ] - [ 0.0016091700000000, -0.0001573600000000, -0.0000054500000000 ] - [ 0.0003007300000000, -0.0002227200000000, -0.0000083600000000 ] - [ 0.0012741900000000, -0.0000404200000000, 0.0002348500000000 ] - [ 0.0005584100000000, -0.0000471200000000, -0.0000533800000000 ] - [ 0.0018482200000000, -0.0000496800000000, -0.0005004600000000 ] - [ 0.0004698200000000, 0.0003616300000000, 0.0001132400000000 ] - [ 0.0004280800000000, -0.0003917000000000, 0.0001420600000000 ] - [ 0.0003463700000000, -0.0001878400000000, -0.0001380600000000 ] - [ 0.0020918200000000, 0.0002172300000000, -0.0001978600000000 ] - [ 0.0002876800000000, 0.0000190400000000, 0.0000223200000000 ] - [ 0.0007586900000000, -0.0009901400000000, 0.0003715800000000 ] - [ 0.0000182700000000, -0.0001747700000000, -0.0000595700000000 ] - [ 0.0010894200000000, -0.0011169900000000, -0.0014073400000000 ] - [ 0.0005569200000000, -0.0004032600000000, 0.0008245600000000 ] - [ 0.0011099900000000, -0.0009476100000000, 0.0002327900000000 ] - [ -0.0001275900000000, -0.0001319000000000, -0.0000578000000000 ] - [ 0.0012021700000000, -0.0011047900000000, 0.0000268800000000 ] - [ 0.0004522600000000, -0.0005067500000000, -0.0000040200000000 ] - [ 0.0023204100000000, -0.0004338800000000, -0.0000051000000000 ] - [ 0.0003929100000000, 0.0001357900000000, -0.0000171100000000 ] - [ 0.0021248800000000, -0.0000558700000000, 0.0008483600000000 ] - [ 0.0001086100000000, -0.0000199800000000, -0.0001624600000000 ] - [ 0.0014066200000000, 0.0003719100000000, 0.0003459300000000 ] - [ 0.0004645900000000, 0.0002212700000000, -0.0001835800000000 ]- atom: 79 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0018541100000000, 0.0019898000000000, 0.0015280700000000 ] - [ -0.0003539900000000, 0.0007280800000000, -0.0001855800000000 ] - [ 0.0010743400000000, -0.0009696800000000, 0.0003341200000000 ] - [ 0.0008421300000000, -0.0000922800000000, -0.0000579200000000 ] - [ 0.0000552100000000, -0.0002778300000000, 0.0001271700000000 ] - [ 0.0003713000000000, -0.0005776600000000, -0.0000445500000000 ] - [ 0.0009696100000000, 0.0002579800000000, 0.0005848700000000 ] - [ 0.0005557300000000, 0.0006002700000000, -0.0002031600000000 ] - [ -0.0035601600000000, -0.0019574900000000, 0.0010530000000000 ] - [ -0.0004409100000000, -0.0005798400000000, 0.0001858700000000 ] - [ -0.0025747100000000, 0.0001963500000000, 0.0000181000000000 ] - [ -0.0013411100000000, -0.0000446300000000, -0.0000163600000000 ] - [ -0.0007147200000000, 0.0019195800000000, 0.0002957000000000 ] - [ -0.0004493500000000, 0.0008315300000000, -0.0001122700000000 ] - [ -0.0037075000000000, 0.0007659200000000, 0.0005729900000000 ] - [ 0.0007169600000000, 0.0000475000000000, 0.0000224800000000 ] - [ -0.0001146000000000, -0.0022569200000000, -0.0000815700000000 ] - [ 0.0003431700000000, -0.0008043100000000, 0.0000015300000000 ] - [ 0.0006166500000000, 0.0009810700000000, 0.0001210200000000 ] - [ 0.0004344500000000, 0.0007545100000000, -0.0000447400000000 ] - [ 0.0001126000000000, -0.0018814200000000, -0.0003929200000000 ] - [ -0.0003690500000000, -0.0008072000000000, 0.0000146500000000 ] - [ 0.0006146600000000, 0.0001830700000000, 0.0001600400000000 ] - [ -0.0007033100000000, 0.0000224100000000, -0.0000594100000000 ] - [ -0.0004275800000000, 0.0003295800000000, -0.0002150800000000 ] - [ -0.0004096100000000, 0.0002288000000000, 0.0001282600000000 ] - [ 0.0014008600000000, 0.0003748300000000, -0.0005681700000000 ] - [ 0.0011724500000000, 0.0003010300000000, 0.0001548100000000 ] - [ 0.0006302300000000, -0.0007107100000000, 0.0001814400000000 ] - [ 0.0014038700000000, -0.0006400000000000, -0.0008403800000000 ] - [ 0.0002096700000000, 0.0006323700000000, -0.0004392000000000 ] - [ -0.0005395700000000, 0.0009067600000000, 0.0011934200000000 ] - [ -0.0003629500000000, -0.0005038900000000, 0.0002436000000000 ] - [ -0.0000671300000000, -0.0004629900000000, -0.0004668500000000 ] - [ -0.0008338500000000, -0.0000473800000000, 0.0000276200000000 ] - [ -0.0007951000000000, -0.0002848700000000, -0.0001872100000000 ] - [ -0.0012276100000000, 0.0000829000000000, 0.0001212000000000 ] - [ -0.0009261600000000, 0.0002081800000000, -0.0000790200000000 ] - [ -0.0032630000000000, -0.0029256600000000, 0.0001915600000000 ] - [ 0.0001741100000000, 0.0006387400000000, -0.0000143200000000 ] - [ -0.1339319800000000, 0.1380229000000000, -0.0001179500000000 ] - [ 0.0000651700000000, -0.0004805100000000, -0.0000089100000000 ] - [ 0.0075285800000000, -0.0169167200000000, 0.0002149400000000 ] - [ -0.0008004400000000, -0.0000125300000000, -0.0000171000000000 ] - [ -0.0008963300000000, 0.0001481300000000, 0.0002535600000000 ] - [ -0.0008588100000000, 0.0000491400000000, -0.0002746500000000 ] - [ -0.0012195000000000, -0.0006866800000000, 0.0005354700000000 ] - [ -0.0015854300000000, -0.0011250400000000, -0.0005398400000000 ] - [ 0.0002579700000000, -0.0000429900000000, -0.0000047100000000 ] - [ 0.0006572600000000, -0.0000008500000000, -0.0000254400000000 ] - [ 0.0002222800000000, 0.0005419400000000, -0.0000286400000000 ] - [ -0.0007395900000000, 0.0002040400000000, -0.0000424200000000 ] - [ 0.0004463600000000, -0.0006131600000000, -0.0000187300000000 ] - [ 0.0004656100000000, -0.0007649900000000, -0.0000042600000000 ] - [ -0.0008139000000000, 0.0001482400000000, 0.0000052900000000 ] - [ -0.0003856900000000, 0.0006004400000000, 0.0000251600000000 ] - [ -0.0014663800000000, 0.0020530600000000, 0.0000708500000000 ] - [ -0.0004492300000000, 0.0007261200000000, -0.0000288400000000 ] - [ 0.0000515200000000, 0.0005860100000000, 0.0000085000000000 ] - [ -0.0002708400000000, -0.0004055000000000, -0.0000206400000000 ] - [ 0.0029442400000000, -0.0002406300000000, 0.0000214600000000 ] - [ 0.0010039800000000, -0.0000509400000000, -0.0000109800000000 ] - [ 0.0025387500000000, 0.0009151100000000, 0.0000051900000000 ] - [ 0.0010271000000000, 0.0007290800000000, 0.0000215400000000 ] - [ 0.0014630600000000, -0.0007937400000000, -0.0000227100000000 ] - [ 0.0008950000000000, -0.0007494600000000, 0.0000176200000000 ] - [ 0.0013492600000000, -0.0008897000000000, -0.0001298500000000 ] - [ 0.0003069100000000, -0.0001390300000000, 0.0000319700000000 ] - [ 0.0022388100000000, -0.0003757300000000, 0.0000758100000000 ] - [ -0.0000452600000000, 0.0004585700000000, -0.0000465900000000 ] - [ 0.0011426200000000, -0.0018094200000000, 0.0000360800000000 ] - [ -0.0001593200000000, -0.0007595700000000, -0.0000288900000000 ] - [ 0.0012028400000000, 0.0000528700000000, -0.0001419900000000 ] - [ 0.0014875600000000, -0.0001080200000000, 0.0000601000000000 ] - [ 0.0150132800000000, -0.0008616700000000, 0.0001787200000000 ] - [ 0.0003749100000000, -0.0000589800000000, 0.0000125300000000 ] - [ 0.0028845000000000, 0.0067361100000000, -0.0001501800000000 ] - [ -0.0000071300000000, 0.0002464900000000, 0.0000146100000000 ] - [ 0.1735809300000000, -0.1718393300000000, -0.0039364800000000 ] - [ 0.0002465800000000, -0.0001496700000000, 0.0000460500000000 ] - [ 0.0014124800000000, -0.0004987200000000, 0.0009362300000000 ] - [ 0.0010116200000000, -0.0007327200000000, -0.0004312800000000 ] - [ 0.0003896100000000, -0.0000941200000000, -0.0006811900000000 ] - [ 0.0003894000000000, 0.0003766800000000, 0.0010577600000000 ] - [ -0.0086815100000000, 0.0041358200000000, -0.0000286000000000 ] - [ -0.0000347900000000, 0.0000388700000000, 0.0000475200000000 ] - [ 0.0000945200000000, 0.0001725500000000, -0.0004334900000000 ] - [ 0.0001562200000000, 0.0003764000000000, 0.0004252500000000 ] - [ -0.0462730900000000, 0.0433830600000000, 0.0001112300000000 ] - [ 0.0000620300000000, -0.0002507000000000, 0.0000179400000000 ] - [ 0.0009528200000000, -0.0000511000000000, -0.0002161700000000 ] - [ 0.0008624300000000, -0.0000041300000000, 0.0001970100000000 ] - [ 0.0000858000000000, 0.0003230000000000, -0.0002359700000000 ] - [ 0.0000149800000000, 0.0003664200000000, 0.0002747600000000 ] - [ 0.0018550900000000, 0.0019130600000000, -0.0000566200000000 ] - [ 0.0001154100000000, 0.0000476400000000, 0.0000377000000000 ] - [ -0.0001222200000000, -0.0003322700000000, -0.0000341700000000 ] - [ 0.0000708500000000, -0.0002359100000000, 0.0000382900000000 ] - [ 0.0002767700000000, 0.0000128600000000, 0.0000217900000000 ] - [ 0.0003657500000000, 0.0002169900000000, 0.0000193800000000 ] - [ -0.0000270700000000, 0.0001626000000000, -0.0000156800000000 ] - [ 0.0003603800000000, -0.0005167600000000, 0.0004229300000000 ] - [ -0.0002619900000000, -0.0001224300000000, -0.0000326100000000 ] - [ -0.0003425500000000, 0.0000303900000000, 0.0001460400000000 ] - [ 0.0002293600000000, 0.0010239200000000, 0.0003518500000000 ] - [ 0.0001007900000000, 0.0001091400000000, 0.0000233800000000 ] - [ -0.0008366200000000, -0.0016356800000000, -0.0001857800000000 ] - [ -0.0001015200000000, -0.0002262100000000, -0.0000000800000000 ] - [ -0.0000034300000000, -0.0001381700000000, -0.0000372200000000 ] - [ -0.0002133800000000, -0.0004130600000000, -0.0000185600000000 ] - [ -0.0000598000000000, -0.0011372400000000, -0.0000252700000000 ] - [ -0.0002381400000000, -0.0001162400000000, 0.0000362400000000 ] - [ -0.0001282900000000, -0.0003564800000000, 0.0000708200000000 ] - [ -0.0001785600000000, -0.0005168200000000, -0.0000469900000000 ] - [ 0.0010590300000000, 0.0000621700000000, 0.0001560100000000 ] - [ 0.0002101300000000, 0.0002037100000000, 0.0000155500000000 ] - [ 0.0005239200000000, -0.0013704400000000, -0.0008178800000000 ] - [ 0.0000988600000000, -0.0000049900000000, 0.0001010500000000 ] - [ 0.0001592700000000, 0.0001104700000000, 0.0000059300000000 ] - [ 0.0016116400000000, 0.0005429500000000, -0.0001463500000000 ] - [ -0.0013559800000000, -0.0002773300000000, 0.0000053900000000 ] - [ -0.0000498700000000, -0.0002139600000000, 0.0000082600000000 ] - [ -0.0007749100000000, 0.0000371800000000, -0.0002349500000000 ] - [ -0.0000583600000000, 0.0000472200000000, 0.0000536400000000 ] - [ -0.0020893000000000, 0.0004821000000000, 0.0004977600000000 ] - [ -0.0007191500000000, 0.0000790000000000, -0.0001126800000000 ] - [ -0.0003440400000000, 0.0002475600000000, -0.0001410700000000 ] - [ -0.0002626100000000, 0.0000430400000000, 0.0001369800000000 ] - [ -0.0019231900000000, -0.0002198500000000, 0.0001975300000000 ] - [ -0.0001254400000000, -0.0000199300000000, -0.0000223800000000 ] - [ -0.0008350700000000, 0.0008461500000000, -0.0003687800000000 ] - [ -0.0001008900000000, 0.0000353900000000, 0.0000591900000000 ] - [ -0.0012598400000000, 0.0011099100000000, 0.0013991400000000 ] - [ -0.0007277700000000, 0.0004008000000000, -0.0008211900000000 ] - [ -0.0016123300000000, 0.0009391800000000, -0.0002302700000000 ] - [ -0.0003815100000000, 0.0001275000000000, 0.0000574000000000 ] - [ -0.0014565500000000, 0.0006656900000000, -0.0000269300000000 ] - [ -0.0007086400000000, 0.0000759200000000, 0.0000040400000000 ] - [ -0.0020676800000000, 0.0008726000000000, 0.0000053000000000 ] - [ -0.0001488000000000, 0.0003030200000000, 0.0000169200000000 ] - [ -0.0022011600000000, 0.0002023800000000, -0.0008407800000000 ] - [ -0.0001935200000000, 0.0001671400000000, 0.0001609700000000 ] - [ -0.0013195400000000, -0.0002245800000000, -0.0003465800000000 ] - [ -0.0003854000000000, -0.0000805600000000, 0.0001838600000000 ]- atom: 79 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0008625900000000, 0.0007459900000000, 0.0007134500000000 ] - [ -0.0003791600000000, 0.0006828400000000, -0.0004376000000000 ] - [ 0.0008539300000000, -0.0000626700000000, 0.0003821800000000 ] - [ 0.0008242400000000, 0.0000685700000000, -0.0003376400000000 ] - [ 0.0003658500000000, -0.0003921000000000, 0.0001605500000000 ] - [ 0.0003369300000000, -0.0008752100000000, -0.0002898600000000 ] - [ 0.0003743400000000, 0.0007419800000000, 0.0001947900000000 ] - [ 0.0004967700000000, 0.0006724700000000, -0.0002366400000000 ] - [ -0.0013556000000000, -0.0015547100000000, 0.0026045300000000 ] - [ -0.0004497200000000, -0.0008772800000000, -0.0007265500000000 ] - [ -0.0012318000000000, -0.0007738500000000, 0.0004407300000000 ] - [ -0.0005902600000000, 0.0003668300000000, -0.0009255900000000 ] - [ -0.0005948100000000, 0.0003062900000000, 0.0007238600000000 ] - [ -0.0004219300000000, 0.0007563200000000, -0.0004383900000000 ] - [ -0.0004342200000000, -0.0004527500000000, 0.0026309200000000 ] - [ 0.0006663800000000, 0.0000497000000000, -0.0007239700000000 ] - [ 0.0006918700000000, -0.0005523100000000, 0.0020761400000000 ] - [ 0.0004334600000000, -0.0007001700000000, -0.0005954400000000 ] - [ 0.0004314500000000, 0.0009396200000000, 0.0005915000000000 ] - [ 0.0004306700000000, 0.0006966200000000, -0.0003691200000000 ] - [ -0.0004595600000000, -0.0006488900000000, 0.0003887800000000 ] - [ -0.0003545200000000, -0.0007473800000000, -0.0003385100000000 ] - [ -0.0006272600000000, -0.0000987800000000, 0.0005911900000000 ] - [ -0.0008312700000000, 0.0000231100000000, -0.0003691200000000 ] - [ -0.0001556700000000, 0.0003515200000000, -0.0001432900000000 ] - [ -0.0005985400000000, 0.0011220400000000, -0.0001413500000000 ] - [ 0.0011283600000000, 0.0001965000000000, -0.0003423900000000 ] - [ 0.0005185600000000, -0.0002326300000000, -0.0000987400000000 ] - [ 0.0002348600000000, -0.0006986800000000, -0.0002915600000000 ] - [ 0.0006633900000000, -0.0009175600000000, 0.0001682900000000 ] - [ 0.0008437600000000, 0.0007313500000000, -0.0009218400000000 ] - [ -0.0004119800000000, 0.0007318600000000, 0.0005376700000000 ] - [ -0.0007630900000000, -0.0008617900000000, -0.0001006600000000 ] - [ -0.0000901800000000, -0.0005479000000000, -0.0003413900000000 ] - [ -0.0008176900000000, 0.0000935400000000, -0.0002387600000000 ] - [ -0.0008190600000000, -0.0000437600000000, 0.0002019100000000 ] - [ 0.0008925700000000, 0.0015609700000000, -0.0003370000000000 ] - [ 0.0008248200000000, -0.0015841200000000, -0.0003401600000000 ] - [ 0.0001961300000000, 0.0006649800000000, -0.0030757700000000 ] - [ 0.0003562900000000, 0.0005909600000000, -0.0001617800000000 ] - [ 0.0007399900000000, -0.0017162600000000, 0.0569005500000000 ] - [ 0.0003781200000000, -0.0005708100000000, -0.0002271300000000 ] - [ -0.0007677300000000, -0.0000653300000000, -0.0030757100000000 ] - [ -0.0006698200000000, 0.0000100400000000, -0.0001618500000000 ] - [ -0.0007407600000000, 0.0013516500000000, -0.0000462900000000 ] - [ 0.0001223300000000, -0.0001412100000000, -0.0000431900000000 ] - [ -0.0016283200000000, 0.0003169900000000, -0.0003400500000000 ] - [ 0.0011331600000000, -0.0011916000000000, -0.0003374500000000 ] - [ 0.0012736400000000, -0.0004663100000000, 0.0001162900000000 ] - [ 0.0006327500000000, 0.0001041000000000, -0.0001164700000000 ] - [ -0.0001437100000000, -0.0004956400000000, -0.0000715900000000 ] - [ 0.0006762300000000, 0.0020639700000000, 0.0000782900000000 ] - [ 0.0002841400000000, -0.0009018900000000, -0.0000818500000000 ] - [ 0.0003512700000000, -0.0000657900000000, 0.0000521800000000 ] - [ -0.0010078900000000, -0.0003013900000000, -0.0000667600000000 ] - [ -0.0002208000000000, 0.0007048000000000, 0.0000611400000000 ] - [ -0.0006519700000000, 0.0001171400000000, 0.0002390200000000 ] - [ -0.0003406700000000, 0.0007317400000000, -0.0001324000000000 ] - [ -0.0001169400000000, -0.0004116500000000, 0.0001073600000000 ] - [ -0.0003829300000000, -0.0005620200000000, -0.0000999400000000 ] - [ 0.0009510500000000, 0.0001085000000000, 0.0001079100000000 ] - [ 0.0006909300000000, -0.0000486900000000, -0.0001003100000000 ] - [ 0.0011798300000000, 0.0006403500000000, 0.0000609900000000 ] - [ -0.0000848400000000, 0.0004621200000000, -0.0000664400000000 ] - [ 0.0008029800000000, -0.0008429100000000, 0.0000516600000000 ] - [ 0.0000443300000000, -0.0004826300000000, -0.0000818200000000 ] - [ 0.0007524100000000, -0.0004459100000000, 0.0000779200000000 ] - [ -0.0018763500000000, 0.0001246100000000, -0.0000718800000000 ] - [ -0.0009129100000000, 0.0005661700000000, 0.0002404100000000 ] - [ -0.0002184200000000, 0.0005268300000000, -0.0001327300000000 ] - [ -0.0004519900000000, 0.0001670000000000, 0.0001165200000000 ] - [ -0.0002772600000000, -0.0006824500000000, -0.0001169200000000 ] - [ 0.0004937900000000, -0.0011919400000000, 0.0010992600000000 ] - [ -0.0005473200000000, 0.0006060800000000, 0.0011076100000000 ] - [ 0.0001962200000000, -0.0000841500000000, -0.0146856400000000 ] - [ 0.0002223400000000, 0.0000207400000000, 0.0002423700000000 ] - [ -0.0000717900000000, 0.0002108200000000, 0.0007220900000000 ] - [ -0.0001595200000000, 0.0001970000000000, 0.0001612200000000 ] - [ 0.0032247900000000, 0.0034903700000000, -0.0334004900000000 ] - [ -0.0000030400000000, -0.0000996100000000, 0.0006549300000000 ] - [ -0.0001634000000000, -0.0006386600000000, 0.0006524500000000 ] - [ 0.0002090100000000, 0.0011589400000000, 0.0006520900000000 ] - [ 0.0010116500000000, -0.0005430600000000, 0.0006512600000000 ] - [ -0.0007280600000000, 0.0000291200000000, 0.0006509400000000 ] - [ -0.0000796000000000, -0.0000604200000000, 0.0004674100000000 ] - [ -0.0000962600000000, 0.0000499600000000, 0.0003401200000000 ] - [ 0.0001926300000000, -0.0008531300000000, 0.0000063300000000 ] - [ -0.0007337600000000, 0.0007461600000000, 0.0000085800000000 ] - [ 0.0000567000000000, -0.0004283000000000, -0.0146791500000000 ] - [ -0.0001223800000000, -0.0002464700000000, 0.0002421800000000 ] - [ 0.0005250900000000, -0.0005727900000000, 0.0000122800000000 ] - [ -0.0004017500000000, 0.0010262800000000, 0.0000026000000000 ] - [ 0.0001937000000000, -0.0003792500000000, 0.0000227100000000 ] - [ -0.0003195800000000, 0.0005107100000000, 0.0000180400000000 ] - [ -0.0000203600000000, 0.0000398400000000, 0.0004676400000000 ] - [ 0.0000805200000000, 0.0000407900000000, 0.0003403200000000 ] - [ -0.0001017000000000, -0.0000870300000000, -0.0000991400000000 ] - [ 0.0001264000000000, -0.0002726600000000, 0.0001154300000000 ] - [ 0.0002469400000000, 0.0005964100000000, 0.0000407500000000 ] - [ 0.0003532900000000, -0.0009856200000000, -0.0001255900000000 ] - [ 0.0002795000000000, 0.0005421200000000, 0.0001588100000000 ] - [ -0.0005613300000000, -0.0006723200000000, 0.0001893700000000 ] - [ -0.0000936700000000, 0.0000405400000000, 0.0002160400000000 ] - [ 0.0001870700000000, -0.0003264800000000, -0.0001893000000000 ] - [ -0.0002989900000000, 0.0000052600000000, -0.0003977200000000 ] - [ 0.0001068200000000, -0.0000129600000000, 0.0003285000000000 ] - [ -0.0004107900000000, -0.0006934600000000, -0.0003982500000000 ] - [ 0.0000188500000000, -0.0000655200000000, 0.0003285200000000 ] - [ 0.0001392100000000, 0.0000842100000000, 0.0002151400000000 ] - [ -0.0004111800000000, -0.0002111100000000, -0.0001355500000000 ] - [ -0.0001209200000000, 0.0001023600000000, -0.0001148700000000 ] - [ -0.0002457900000000, -0.0000551500000000, 0.0001293300000000 ] - [ -0.0000499300000000, -0.0001060300000000, 0.0001012600000000 ] - [ -0.0001272700000000, -0.0005526700000000, -0.0000916400000000 ] - [ 0.0000126100000000, 0.0009333800000000, -0.0005785600000000 ] - [ 0.0001761000000000, 0.0000820600000000, 0.0002181000000000 ] - [ 0.0007734500000000, 0.0005727700000000, -0.0013231100000000 ] - [ -0.0001421400000000, -0.0000582600000000, 0.0004747900000000 ] - [ 0.0000466400000000, 0.0010180000000000, 0.0013179500000000 ] - [ -0.0001067900000000, -0.0016392700000000, 0.0002796500000000 ] - [ 0.0001264000000000, -0.0004792100000000, -0.0000991700000000 ] - [ 0.0000776900000000, -0.0001850200000000, 0.0001157400000000 ] - [ -0.0000454600000000, 0.0001623200000000, -0.0000900200000000 ] - [ 0.0003826800000000, 0.0000048700000000, 0.0001009100000000 ] - [ -0.0011067600000000, 0.0002848700000000, 0.0001890800000000 ] - [ 0.0003651100000000, 0.0004083400000000, 0.0001594700000000 ] - [ -0.0001039300000000, 0.0001753300000000, -0.0001860400000000 ] - [ 0.0000748800000000, -0.0002499600000000, 0.0002138900000000 ] - [ -0.0006426700000000, -0.0000088100000000, -0.0004006700000000 ] - [ 0.0001171900000000, 0.0000476800000000, 0.0003287600000000 ] - [ -0.0002283400000000, -0.0004091400000000, -0.0004013100000000 ] - [ -0.0000404100000000, -0.0000441500000000, 0.0003288300000000 ] - [ -0.0016284000000000, 0.0007245200000000, 0.0002815300000000 ] - [ 0.0007450700000000, -0.0004758500000000, 0.0013283100000000 ] - [ 0.0003158600000000, -0.0004680000000000, -0.0005832500000000 ] - [ -0.0003433200000000, 0.0001047800000000, 0.0002180700000000 ] - [ -0.0009280700000000, 0.0003605500000000, -0.0001241300000000 ] - [ 0.0003896800000000, -0.0005202900000000, 0.0000393200000000 ] - [ 0.0002785800000000, 0.0002753500000000, -0.0001149000000000 ] - [ 0.0000764000000000, 0.0002482900000000, 0.0001296800000000 ] - [ 0.0008066800000000, 0.0005326000000000, -0.0013294600000000 ] - [ -0.0002028200000000, 0.0000521500000000, 0.0004749600000000 ] - [ -0.0003023100000000, -0.0001049000000000, -0.0001326900000000 ] - [ 0.0002247500000000, 0.0002209900000000, 0.0002132100000000 ]