# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/84f52d3d-1f0c-42bf-86c9-d2aed1627fce/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 BaNd2PtO5 / P4/mbm (127) / materials id 556525](https://mdr.nims.go.jp/datasets/dbd0ffb5-ac96-406e-89cf-0aaa12e49249) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P4/mbm" number: 127 Hall_symbol: "-P 4 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.731459480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.731459480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.903721770000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Nd # 3 coordinates: [ 0.173341180000000, 0.673341180000000, 0.500000000000000 ] mass: 144.242000 - symbol: Nd # 4 coordinates: [ 0.673341180000000, 0.826658820000000, 0.500000000000000 ] mass: 144.242000 - symbol: Nd # 5 coordinates: [ 0.326658820000000, 0.173341180000000, 0.500000000000000 ] mass: 144.242000 - symbol: Nd # 6 coordinates: [ 0.826658820000000, 0.326658820000000, 0.500000000000000 ] mass: 144.242000 - symbol: Pt # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 - symbol: Pt # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.139870680000000, 0.360129320000000, 0.252945130000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.860129320000000, 0.639870680000000, 0.252945130000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.639870680000000, 0.139870680000000, 0.747054870000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.360129320000000, 0.860129320000000, 0.252945130000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.860129320000000, 0.639870680000000, 0.747054870000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.139870680000000, 0.360129320000000, 0.747054870000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.360129320000000, 0.860129320000000, 0.747054870000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.639870680000000, 0.139870680000000, 0.252945130000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.148556193938495, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.148556193938495, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.169384676134560 ] # c*unit_cell: lattice: - [ 6.731459480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.731459480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.903721770000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Nd # 3 coordinates: [ 0.173341180000000, 0.673341180000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 3 - symbol: Nd # 4 coordinates: [ 0.673341180000000, 0.826658820000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 4 - symbol: Nd # 5 coordinates: [ 0.326658820000000, 0.173341180000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 6 coordinates: [ 0.826658820000000, 0.326658820000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 6 - symbol: Pt # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 7 - symbol: Pt # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.139870680000000, 0.360129320000000, 0.252945130000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.860129320000000, 0.639870680000000, 0.252945130000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.639870680000000, 0.139870680000000, 0.747054870000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.360129320000000, 0.860129320000000, 0.252945130000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.860129320000000, 0.639870680000000, 0.747054870000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.139870680000000, 0.360129320000000, 0.747054870000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.360129320000000, 0.860129320000000, 0.747054870000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.639870680000000, 0.139870680000000, 0.252945130000000 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 13.462918960000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.462918960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.807443540000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Nd # 17 coordinates: [ 0.086670590000000, 0.336670590000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 18 coordinates: [ 0.586670590000000, 0.336670590000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 19 coordinates: [ 0.086670590000000, 0.836670590000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 20 coordinates: [ 0.586670590000000, 0.836670590000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 21 coordinates: [ 0.086670590000000, 0.336670590000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 22 coordinates: [ 0.586670590000000, 0.336670590000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 23 coordinates: [ 0.086670590000000, 0.836670590000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 24 coordinates: [ 0.586670590000000, 0.836670590000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 25 coordinates: [ 0.336670590000000, 0.413329410000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 25 - symbol: Nd # 26 coordinates: [ 0.836670590000000, 0.413329410000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 25 - symbol: Nd # 27 coordinates: [ 0.336670590000000, 0.913329410000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 25 - symbol: Nd # 28 coordinates: [ 0.836670590000000, 0.913329410000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 25 - symbol: Nd # 29 coordinates: [ 0.336670590000000, 0.413329410000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 25 - symbol: Nd # 30 coordinates: [ 0.836670590000000, 0.413329410000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 25 - symbol: Nd # 31 coordinates: [ 0.336670590000000, 0.913329410000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 25 - symbol: Nd # 32 coordinates: [ 0.836670590000000, 0.913329410000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 25 - symbol: Nd # 33 coordinates: [ 0.163329410000000, 0.086670590000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 33 - symbol: Nd # 34 coordinates: [ 0.663329410000000, 0.086670590000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 33 - symbol: Nd # 35 coordinates: [ 0.163329410000000, 0.586670590000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 33 - symbol: Nd # 36 coordinates: [ 0.663329410000000, 0.586670590000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 33 - symbol: Nd # 37 coordinates: [ 0.163329410000000, 0.086670590000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 33 - symbol: Nd # 38 coordinates: [ 0.663329410000000, 0.086670590000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 33 - symbol: Nd # 39 coordinates: [ 0.163329410000000, 0.586670590000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 33 - symbol: Nd # 40 coordinates: [ 0.663329410000000, 0.586670590000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 33 - symbol: Nd # 41 coordinates: [ 0.413329410000000, 0.163329410000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 41 - symbol: Nd # 42 coordinates: [ 0.913329410000000, 0.163329410000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 41 - symbol: Nd # 43 coordinates: [ 0.413329410000000, 0.663329410000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 41 - symbol: Nd # 44 coordinates: [ 0.913329410000000, 0.663329410000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 41 - symbol: Nd # 45 coordinates: [ 0.413329410000000, 0.163329410000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 41 - symbol: Nd # 46 coordinates: [ 0.913329410000000, 0.163329410000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 41 - symbol: Nd # 47 coordinates: [ 0.413329410000000, 0.663329410000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 41 - symbol: Nd # 48 coordinates: [ 0.913329410000000, 0.663329410000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 41 - symbol: Pt # 49 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 49 - symbol: Pt # 50 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 49 - symbol: Pt # 51 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 49 - symbol: Pt # 52 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 49 - symbol: Pt # 53 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 49 - symbol: Pt # 54 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 49 - symbol: Pt # 55 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 49 - symbol: Pt # 56 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 49 - symbol: Pt # 57 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 57 - symbol: Pt # 58 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 57 - symbol: Pt # 59 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 57 - symbol: Pt # 60 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 57 - symbol: Pt # 61 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 57 - symbol: Pt # 62 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 57 - symbol: Pt # 63 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 57 - symbol: Pt # 64 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.069935340000000, 0.180064660000000, 0.126472565000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.569935340000000, 0.180064660000000, 0.126472565000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.069935340000000, 0.680064660000000, 0.126472565000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.569935340000000, 0.680064660000000, 0.126472565000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.069935340000000, 0.180064660000000, 0.626472565000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.569935340000000, 0.180064660000000, 0.626472565000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.069935340000000, 0.680064660000000, 0.626472565000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.569935340000000, 0.680064660000000, 0.626472565000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.430064660000000, 0.319935340000000, 0.126472565000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.930064660000000, 0.319935340000000, 0.126472565000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.430064660000000, 0.819935340000000, 0.126472565000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.930064660000000, 0.819935340000000, 0.126472565000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.430064660000000, 0.319935340000000, 0.626472565000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.930064660000000, 0.319935340000000, 0.626472565000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.430064660000000, 0.819935340000000, 0.626472565000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.930064660000000, 0.819935340000000, 0.626472565000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.319935340000000, 0.069935340000000, 0.373527435000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.819935340000000, 0.069935340000000, 0.373527435000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.319935340000000, 0.569935340000000, 0.373527435000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.819935340000000, 0.569935340000000, 0.373527435000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.319935340000000, 0.069935340000000, 0.873527435000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.819935340000000, 0.069935340000000, 0.873527435000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.319935340000000, 0.569935340000000, 0.873527435000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.819935340000000, 0.569935340000000, 0.873527435000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.180064660000000, 0.430064660000000, 0.126472565000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.680064660000000, 0.430064660000000, 0.126472565000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.180064660000000, 0.930064660000000, 0.126472565000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.680064660000000, 0.930064660000000, 0.126472565000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.180064660000000, 0.430064660000000, 0.626472565000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.680064660000000, 0.430064660000000, 0.626472565000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.180064660000000, 0.930064660000000, 0.626472565000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.680064660000000, 0.930064660000000, 0.626472565000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 113 coordinates: [ 0.430064660000000, 0.319935340000000, 0.373527435000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.930064660000000, 0.319935340000000, 0.373527435000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.430064660000000, 0.819935340000000, 0.373527435000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.930064660000000, 0.819935340000000, 0.373527435000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.430064660000000, 0.319935340000000, 0.873527435000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 118 coordinates: [ 0.930064660000000, 0.319935340000000, 0.873527435000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 119 coordinates: [ 0.430064660000000, 0.819935340000000, 0.873527435000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 120 coordinates: [ 0.930064660000000, 0.819935340000000, 0.873527435000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 121 coordinates: [ 0.069935340000000, 0.180064660000000, 0.373527435000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 122 coordinates: [ 0.569935340000000, 0.180064660000000, 0.373527435000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 123 coordinates: [ 0.069935340000000, 0.680064660000000, 0.373527435000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 124 coordinates: [ 0.569935340000000, 0.680064660000000, 0.373527435000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.069935340000000, 0.180064660000000, 0.873527435000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 126 coordinates: [ 0.569935340000000, 0.180064660000000, 0.873527435000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 127 coordinates: [ 0.069935340000000, 0.680064660000000, 0.873527435000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 128 coordinates: [ 0.569935340000000, 0.680064660000000, 0.873527435000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 129 coordinates: [ 0.180064660000000, 0.430064660000000, 0.373527435000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 130 coordinates: [ 0.680064660000000, 0.430064660000000, 0.373527435000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 131 coordinates: [ 0.180064660000000, 0.930064660000000, 0.373527435000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 132 coordinates: [ 0.680064660000000, 0.930064660000000, 0.373527435000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 133 coordinates: [ 0.180064660000000, 0.430064660000000, 0.873527435000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 134 coordinates: [ 0.680064660000000, 0.430064660000000, 0.873527435000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 135 coordinates: [ 0.180064660000000, 0.930064660000000, 0.873527435000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 136 coordinates: [ 0.680064660000000, 0.930064660000000, 0.873527435000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 137 coordinates: [ 0.319935340000000, 0.069935340000000, 0.126472565000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 138 coordinates: [ 0.819935340000000, 0.069935340000000, 0.126472565000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 139 coordinates: [ 0.319935340000000, 0.569935340000000, 0.126472565000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 140 coordinates: [ 0.819935340000000, 0.569935340000000, 0.126472565000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 141 coordinates: [ 0.319935340000000, 0.069935340000000, 0.626472565000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 142 coordinates: [ 0.819935340000000, 0.069935340000000, 0.626472565000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 143 coordinates: [ 0.319935340000000, 0.569935340000000, 0.626472565000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 144 coordinates: [ 0.819935340000000, 0.569935340000000, 0.626472565000000 ] mass: 15.999400 reduced_to: 137born_effective_charge:- # 1 (Ba) - [ 3.037266180000000, -0.086010110000000, 0.000000000000000 ] - [ 0.086010110000000, 3.037266180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.663774520000000 ]- # 2 (Ba) - [ 3.037266180000000, 0.086010110000000, 0.000000000000000 ] - [ -0.086010110000000, 3.037266180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.663774520000000 ]- # 3 (Nd) - [ 4.362921020000000, 0.559656000000000, 0.000000000000000 ] - [ 0.559656010000000, 4.362921020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.383755500000000 ]- # 4 (Nd) - [ 4.362921020000000, -0.559656010000000, 0.000000000000000 ] - [ -0.559656000000000, 4.362921020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.383755500000000 ]- # 5 (Nd) - [ 4.362921020000000, -0.559656010000000, 0.000000000000000 ] - [ -0.559656000000000, 4.362921020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.383755500000000 ]- # 6 (Nd) - [ 4.362921020000000, 0.559656000000000, 0.000000000000000 ] - [ 0.559656010000000, 4.362921020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.383755500000000 ]- # 7 (Pt) - [ -0.121223490000000, 1.268133830000000, 0.000000000000000 ] - [ 1.268133830000000, -0.121223490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.071801250000000 ]- # 8 (Pt) - [ -0.121223490000000, -1.268133830000000, 0.000000000000000 ] - [ -1.268133830000000, -0.121223490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.071801250000000 ]- # 9 (O) - [ -3.036110520000000, 0.368252120000000, 0.000000000000000 ] - [ -0.368252120000000, -3.036110520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.209504690000000 ]- # 10 (O) - [ -2.151443550000000, 0.424228110000000, -0.465671760000000 ] - [ 0.424228110000000, -2.151443550000000, 0.465671760000000 ] - [ -0.689932030000000, 0.689932030000000, -2.823395520000000 ]- # 11 (O) - [ -2.151443550000000, 0.424228110000000, 0.465671760000000 ] - [ 0.424228110000000, -2.151443550000000, -0.465671760000000 ] - [ 0.689932030000000, -0.689932030000000, -2.823395520000000 ]- # 12 (O) - [ -2.151443550000000, -0.424228110000000, 0.465671760000000 ] - [ -0.424228110000000, -2.151443550000000, 0.465671760000000 ] - [ 0.689932030000000, 0.689932030000000, -2.823395520000000 ]- # 13 (O) - [ -2.151443550000000, -0.424228110000000, 0.465671760000000 ] - [ -0.424228110000000, -2.151443550000000, 0.465671760000000 ] - [ 0.689932030000000, 0.689932030000000, -2.823395520000000 ]- # 14 (O) - [ -3.036110520000000, -0.368252120000000, 0.000000000000000 ] - [ 0.368252120000000, -3.036110520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.209504690000000 ]- # 15 (O) - [ -2.151443550000000, 0.424228110000000, -0.465671760000000 ] - [ 0.424228110000000, -2.151443550000000, 0.465671760000000 ] - [ -0.689932030000000, 0.689932030000000, -2.823395520000000 ]- # 16 (O) - [ -2.151443550000000, 0.424228110000000, 0.465671760000000 ] - [ 0.424228110000000, -2.151443550000000, -0.465671760000000 ] - [ 0.689932030000000, -0.689932030000000, -2.823395520000000 ]- # 17 (O) - [ -2.151443550000000, -0.424228110000000, -0.465671760000000 ] - [ -0.424228110000000, -2.151443550000000, -0.465671760000000 ] - [ -0.689932030000000, -0.689932030000000, -2.823395520000000 ]- # 18 (O) - [ -2.151443550000000, -0.424228110000000, -0.465671760000000 ] - [ -0.424228110000000, -2.151443550000000, -0.465671760000000 ] - [ -0.689932030000000, -0.689932030000000, -2.823395520000000 ]dielectric_constant: - [ 5.652073730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.652073730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.114907650000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0446801500000000, 0.0000011300000000, 0.0000000000000000 ] - [ 0.0059693600000000, -0.0000764300000000, 0.0000000000000000 ] - [ -0.0002440200000000, 0.0000762300000000, 0.0000000000000000 ] - [ 0.0003762500000000, 0.0000002000000000, 0.0000000000000000 ] - [ -0.0009681100000000, -0.0000000400000000, 0.0000000000000000 ] - [ 0.0009786000000000, -0.0000431100000000, 0.0000000000000000 ] - [ -0.0003335000000000, 0.0000432100000000, 0.0000000000000000 ] - [ 0.0003170500000000, -0.0000001100000000, 0.0000000000000000 ] - [ 0.0009616300000000, 0.0029514900000000, 0.0000000000000000 ] - [ 0.0009666700000000, -0.0037646500000000, 0.0000000000000000 ] - [ 0.0009649200000000, -0.0037915100000000, 0.0000000000000000 ] - [ 0.0009694500000000, 0.0029234900000000, 0.0000000000000000 ] - [ 0.0000131700000000, 0.0003180400000000, 0.0000000000000000 ] - [ 0.0000166500000000, -0.0003423800000000, 0.0000000000000000 ] - [ 0.0000132800000000, -0.0003444500000000, 0.0000000000000000 ] - [ 0.0000170400000000, 0.0003153300000000, 0.0000000000000000 ] - [ -0.0037944600000000, -0.0022463000000000, 0.0004458600000000 ] - [ -0.0023809100000000, -0.0035874200000000, -0.0001557700000000 ] - [ -0.0076045300000000, -0.0079029500000000, 0.0048790400000000 ] - [ -0.0006683700000000, -0.0018140500000000, -0.0011644000000000 ] - [ -0.0037944600000000, -0.0022463000000000, -0.0004458600000000 ] - [ -0.0023809100000000, -0.0035874200000000, 0.0001557700000000 ] - [ -0.0076045300000000, -0.0079029500000000, -0.0048790400000000 ] - [ -0.0006683700000000, -0.0018140500000000, 0.0011644000000000 ] - [ -0.0026871900000000, 0.0035069700000000, 0.0000669600000000 ] - [ -0.0038977200000000, 0.0030603100000000, 0.0000387200000000 ] - [ 0.0000045800000000, 0.0016404700000000, 0.0030784900000000 ] - [ -0.0020165800000000, 0.0070580500000000, -0.0087830700000000 ] - [ -0.0026871900000000, 0.0035069700000000, -0.0000669600000000 ] - [ -0.0038977200000000, 0.0030603100000000, -0.0000387200000000 ] - [ 0.0000045800000000, 0.0016404700000000, -0.0030784900000000 ] - [ -0.0020165800000000, 0.0070580500000000, 0.0087830700000000 ] - [ 0.0044197400000000, 0.0006065400000000, 0.0088289700000000 ] - [ 0.0064835700000000, -0.0048213400000000, -0.0030582100000000 ] - [ 0.0025668000000000, -0.0034139300000000, -0.0000431400000000 ] - [ 0.0037932700000000, -0.0029711200000000, -0.0000664100000000 ] - [ 0.0044197400000000, 0.0006065400000000, -0.0088289700000000 ] - [ 0.0064835700000000, -0.0048213400000000, 0.0030582100000000 ] - [ 0.0025668000000000, -0.0034139300000000, 0.0000431400000000 ] - [ 0.0037932700000000, -0.0029711200000000, 0.0000664100000000 ] - [ 0.0058098400000000, 0.0046751100000000, 0.0011771600000000 ] - [ -0.0010820900000000, -0.0014389000000000, -0.0048916000000000 ] - [ 0.0040912300000000, 0.0028819600000000, 0.0001586000000000 ] - [ 0.0026902400000000, 0.0042327800000000, -0.0004570900000000 ] - [ 0.0058098400000000, 0.0046751100000000, -0.0011771600000000 ] - [ -0.0010820900000000, -0.0014389000000000, 0.0048916000000000 ] - [ 0.0040912300000000, 0.0028819600000000, -0.0001586000000000 ] - [ 0.0026902400000000, 0.0042327800000000, 0.0004570900000000 ] - [ 0.0120522400000000, 0.0058358500000000, 0.0000000000000000 ] - [ 0.0116608100000000, 0.0058048100000000, 0.0000000000000000 ] - [ -0.0000128300000000, -0.0000131000000000, 0.0000000000000000 ] - [ -0.0000133100000000, -0.0000105100000000, 0.0000000000000000 ] - [ 0.0000602500000000, 0.0001525400000000, 0.0000000000000000 ] - [ 0.0000609700000000, 0.0001545600000000, 0.0000000000000000 ] - [ -0.0000004800000000, 0.0000335700000000, 0.0000000000000000 ] - [ -0.0000009400000000, 0.0000354100000000, 0.0000000000000000 ] - [ -0.0008969400000000, 0.0019142100000000, 0.0000000000000000 ] - [ -0.0000592100000000, -0.0006491300000000, 0.0000000000000000 ] - [ -0.0009184800000000, 0.0019637600000000, 0.0000000000000000 ] - [ -0.0000559600000000, -0.0006478900000000, 0.0000000000000000 ] - [ -0.0000387900000000, 0.0004793900000000, 0.0000000000000000 ] - [ 0.0000714100000000, -0.0003125200000000, 0.0000000000000000 ] - [ -0.0000403500000000, 0.0004803900000000, 0.0000000000000000 ] - [ 0.0000719700000000, -0.0003123200000000, 0.0000000000000000 ] - [ 0.0054145900000000, -0.0000988000000000, 0.0000155400000000 ] - [ -0.0023098700000000, 0.0000858400000000, -0.0000039700000000 ] - [ 0.0005347900000000, -0.0002988700000000, 0.0000016200000000 ] - [ -0.0005067700000000, 0.0001203200000000, -0.0000002100000000 ] - [ 0.0054145900000000, -0.0000988000000000, -0.0000155400000000 ] - [ -0.0023098700000000, 0.0000858400000000, 0.0000039700000000 ] - [ 0.0005347900000000, -0.0002988700000000, -0.0000016200000000 ] - [ -0.0005067700000000, 0.0001203200000000, 0.0000002100000000 ] - [ 0.0075610400000000, -0.0067038200000000, -0.0050491600000000 ] - [ 0.0029711500000000, -0.0036757100000000, -0.0034945700000000 ] - [ 0.0054997700000000, -0.0047760800000000, -0.0030858300000000 ] - [ 0.0038877600000000, -0.0045095100000000, -0.0040950200000000 ] - [ 0.0058015400000000, -0.0050292000000000, -0.0031775500000000 ] - [ 0.0034480400000000, -0.0039554500000000, -0.0043331500000000 ] - [ 0.0049651100000000, -0.0042160500000000, -0.0034576200000000 ] - [ 0.0040392400000000, -0.0046117900000000, -0.0042107400000000 ] - [ -0.0050689400000000, 0.0044459200000000, -0.0036355900000000 ] - [ -0.0034718000000000, 0.0041868000000000, -0.0046299500000000 ] - [ -0.0059900200000000, 0.0052889400000000, -0.0042400600000000 ] - [ -0.0014351200000000, 0.0022046100000000, -0.0026546900000000 ] - [ -0.0049183300000000, 0.0043439800000000, -0.0035173300000000 ] - [ -0.0039951800000000, 0.0047407300000000, -0.0042730300000000 ] - [ -0.0055089000000000, 0.0050053300000000, -0.0033933600000000 ] - [ -0.0031613800000000, 0.0039275900000000, -0.0045538000000000 ] - [ 0.0038533100000000, 0.0042672200000000, 0.0033178900000000 ] - [ 0.0048916900000000, 0.0046709100000000, 0.0047920400000000 ] - [ 0.0043736400000000, 0.0046085300000000, 0.0038340700000000 ] - [ 0.0044755000000000, 0.0042468000000000, 0.0040205200000000 ] - [ 0.0021973100000000, 0.0021640500000000, 0.0067704200000000 ] - [ 0.0039039300000000, 0.0054052000000000, 0.0021760300000000 ] - [ 0.0043043900000000, 0.0047385100000000, 0.0039795600000000 ] - [ 0.0046499500000000, 0.0042592100000000, 0.0039103800000000 ] - [ -0.0043040400000000, -0.0046995500000000, -0.0038159200000000 ] - [ -0.0046583100000000, -0.0042238000000000, -0.0037483900000000 ] - [ -0.0048632900000000, -0.0036102300000000, -0.0054551000000000 ] - [ -0.0067502600000000, -0.0067798600000000, -0.0009840500000000 ] - [ -0.0044803200000000, -0.0047123600000000, -0.0037104800000000 ] - [ -0.0045891400000000, -0.0043524900000000, -0.0038929500000000 ] - [ -0.0040583800000000, -0.0042870200000000, -0.0029367400000000 ] - [ -0.0051086000000000, -0.0046911200000000, -0.0044063400000000 ] - [ -0.0002986900000000, -0.0010144700000000, -0.0004869400000000 ] - [ -0.0001807300000000, 0.0012434700000000, 0.0006982700000000 ] - [ -0.0001732200000000, 0.0012478500000000, -0.0006994800000000 ] - [ -0.0003082200000000, -0.0010095200000000, 0.0004866200000000 ] - [ -0.0002986900000000, -0.0010144700000000, 0.0004869400000000 ] - [ -0.0001807300000000, 0.0012434700000000, -0.0006982700000000 ] - [ -0.0001732200000000, 0.0012478500000000, 0.0006994800000000 ] - [ -0.0003082200000000, -0.0010095200000000, -0.0004866200000000 ] - [ -0.0049183300000000, 0.0043439800000000, 0.0035173300000000 ] - [ -0.0039951800000000, 0.0047407300000000, 0.0042730300000000 ] - [ -0.0055089000000000, 0.0050053300000000, 0.0033933600000000 ] - [ -0.0031613800000000, 0.0039275900000000, 0.0045538000000000 ] - [ -0.0050689400000000, 0.0044459200000000, 0.0036355900000000 ] - [ -0.0034718000000000, 0.0041868000000000, 0.0046299500000000 ] - [ -0.0059900200000000, 0.0052889400000000, 0.0042400600000000 ] - [ -0.0014351200000000, 0.0022046100000000, 0.0026546900000000 ] - [ 0.0058015400000000, -0.0050292000000000, 0.0031775500000000 ] - [ 0.0034480400000000, -0.0039554500000000, 0.0043331500000000 ] - [ 0.0049651100000000, -0.0042160500000000, 0.0034576200000000 ] - [ 0.0040392400000000, -0.0046117900000000, 0.0042107400000000 ] - [ 0.0075610400000000, -0.0067038200000000, 0.0050491600000000 ] - [ 0.0029711500000000, -0.0036757100000000, 0.0034945700000000 ] - [ 0.0054997700000000, -0.0047760800000000, 0.0030858300000000 ] - [ 0.0038877600000000, -0.0045095100000000, 0.0040950200000000 ] - [ -0.0044803200000000, -0.0047123600000000, 0.0037104800000000 ] - [ -0.0045891400000000, -0.0043524900000000, 0.0038929500000000 ] - [ -0.0040583800000000, -0.0042870200000000, 0.0029367400000000 ] - [ -0.0051086000000000, -0.0046911200000000, 0.0044063400000000 ] - [ -0.0043040400000000, -0.0046995500000000, 0.0038159200000000 ] - [ -0.0046583100000000, -0.0042238000000000, 0.0037483900000000 ] - [ -0.0048632900000000, -0.0036102300000000, 0.0054551000000000 ] - [ -0.0067502600000000, -0.0067798600000000, 0.0009840500000000 ] - [ 0.0021973100000000, 0.0021640500000000, -0.0067704200000000 ] - [ 0.0039039300000000, 0.0054052000000000, -0.0021760300000000 ] - [ 0.0043043900000000, 0.0047385100000000, -0.0039795600000000 ] - [ 0.0046499500000000, 0.0042592100000000, -0.0039103800000000 ] - [ 0.0038533100000000, 0.0042672200000000, -0.0033178900000000 ] - [ 0.0048916900000000, 0.0046709100000000, -0.0047920400000000 ] - [ 0.0043736400000000, 0.0046085300000000, -0.0038340700000000 ] - [ 0.0044755000000000, 0.0042468000000000, -0.0040205200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0434427500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003170200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003170200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001336200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0052915000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004434400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004434400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001405200000000 ] - [ -0.0000044500000000, -0.0000024900000000, -0.0013991500000000 ] - [ 0.0000024900000000, -0.0000044500000000, -0.0013991500000000 ] - [ -0.0000024900000000, 0.0000044500000000, -0.0013991500000000 ] - [ 0.0000044500000000, 0.0000024900000000, -0.0013991500000000 ] - [ 0.0000015800000000, 0.0000017500000000, 0.0007868400000000 ] - [ -0.0000017500000000, 0.0000015800000000, 0.0007868400000000 ] - [ 0.0000017500000000, -0.0000015800000000, 0.0007868400000000 ] - [ -0.0000015800000000, -0.0000017500000000, 0.0007868400000000 ] - [ -0.0030304200000000, -0.0013197800000000, 0.0005212800000000 ] - [ -0.0035363600000000, -0.0029414700000000, -0.0000071100000000 ] - [ 0.0023280700000000, -0.0138413000000000, 0.0078171400000000 ] - [ -0.0035654100000000, -0.0032821200000000, -0.0001399500000000 ] - [ -0.0034439600000000, -0.0051516600000000, 0.0005335500000000 ] - [ -0.0029399000000000, -0.0035329900000000, -0.0000043100000000 ] - [ -0.0087377700000000, 0.0072582400000000, 0.0077723200000000 ] - [ -0.0029130900000000, -0.0031928500000000, -0.0001320700000000 ] - [ -0.0029414700000000, 0.0035363600000000, -0.0000071100000000 ] - [ -0.0032821200000000, 0.0035654100000000, -0.0001399500000000 ] - [ -0.0013197800000000, 0.0030304200000000, 0.0005212800000000 ] - [ -0.0138413000000000, -0.0023280700000000, 0.0078171400000000 ] - [ -0.0035329900000000, 0.0029399000000000, -0.0000043100000000 ] - [ -0.0031928500000000, 0.0029130900000000, -0.0001320700000000 ] - [ -0.0051516600000000, 0.0034439600000000, 0.0005335500000000 ] - [ 0.0072582400000000, 0.0087377700000000, 0.0077723200000000 ] - [ 0.0138413000000000, 0.0023280700000000, 0.0078171400000000 ] - [ 0.0013197800000000, -0.0030304200000000, 0.0005212800000000 ] - [ 0.0032821200000000, -0.0035654100000000, -0.0001399500000000 ] - [ 0.0029414700000000, -0.0035363600000000, -0.0000071100000000 ] - [ -0.0072582400000000, -0.0087377700000000, 0.0077723200000000 ] - [ 0.0051516600000000, -0.0034439600000000, 0.0005335500000000 ] - [ 0.0031928500000000, -0.0029130900000000, -0.0001320700000000 ] - [ 0.0035329900000000, -0.0029399000000000, -0.0000043100000000 ] - [ 0.0035654100000000, 0.0032821200000000, -0.0001399500000000 ] - [ -0.0023280700000000, 0.0138413000000000, 0.0078171400000000 ] - [ 0.0035363600000000, 0.0029414700000000, -0.0000071100000000 ] - [ 0.0030304200000000, 0.0013197800000000, 0.0005212800000000 ] - [ 0.0029130900000000, 0.0031928500000000, -0.0001320700000000 ] - [ 0.0087377700000000, -0.0072582400000000, 0.0077723200000000 ] - [ 0.0029399000000000, 0.0035329900000000, -0.0000043100000000 ] - [ 0.0034439600000000, 0.0051516600000000, 0.0005335500000000 ] - [ -0.0000316400000000, -0.0000120500000000, -0.0053053900000000 ] - [ 0.0000316400000000, 0.0000120500000000, -0.0053053900000000 ] - [ -0.0000000400000000, -0.0000003300000000, -0.0002572800000000 ] - [ 0.0000000400000000, 0.0000003300000000, -0.0002572800000000 ] - [ -0.0000009200000000, 0.0000023700000000, 0.0012220300000000 ] - [ 0.0000009200000000, -0.0000023700000000, 0.0012220300000000 ] - [ -0.0000001700000000, -0.0000000600000000, 0.0003112400000000 ] - [ 0.0000001700000000, 0.0000000600000000, 0.0003112400000000 ] - [ 0.0000120500000000, -0.0000316400000000, -0.0053053900000000 ] - [ 0.0000003300000000, -0.0000000400000000, -0.0002572800000000 ] - [ -0.0000120500000000, 0.0000316400000000, -0.0053053900000000 ] - [ -0.0000003300000000, 0.0000000400000000, -0.0002572800000000 ] - [ -0.0000023700000000, -0.0000009200000000, 0.0012220300000000 ] - [ 0.0000000600000000, -0.0000001700000000, 0.0003112400000000 ] - [ 0.0000023700000000, 0.0000009200000000, 0.0012220300000000 ] - [ -0.0000000600000000, 0.0000001700000000, 0.0003112400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0056952600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000600000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000600000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000035900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0060026400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000576200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000576200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000026000000000 ] - [ 0.0037513400000000, -0.0092794300000000, -0.0022404300000000 ] - [ 0.0047697900000000, -0.0046660300000000, -0.0035412200000000 ] - [ 0.0053205800000000, -0.0045300100000000, -0.0017493400000000 ] - [ 0.0045759700000000, -0.0045394000000000, -0.0036062000000000 ] - [ 0.0044821300000000, -0.0026939200000000, -0.0059036600000000 ] - [ 0.0041543200000000, -0.0041710400000000, -0.0042693400000000 ] - [ 0.0041624000000000, -0.0048958300000000, -0.0049203900000000 ] - [ 0.0043167800000000, -0.0044138300000000, -0.0041258000000000 ] - [ -0.0045759700000000, 0.0045394000000000, -0.0036062000000000 ] - [ -0.0053205800000000, 0.0045300100000000, -0.0017493400000000 ] - [ -0.0047697900000000, 0.0046660300000000, -0.0035412200000000 ] - [ -0.0037513400000000, 0.0092794300000000, -0.0022404300000000 ] - [ -0.0043167800000000, 0.0044138300000000, -0.0041258000000000 ] - [ -0.0041624000000000, 0.0048958300000000, -0.0049203900000000 ] - [ -0.0041543200000000, 0.0041710400000000, -0.0042693400000000 ] - [ -0.0044821300000000, 0.0026939200000000, -0.0059036600000000 ] - [ 0.0040541500000000, 0.0047937200000000, 0.0028112900000000 ] - [ 0.0062742400000000, 0.0044739600000000, 0.0018220600000000 ] - [ 0.0045450900000000, 0.0046426500000000, 0.0036033400000000 ] - [ 0.0047869300000000, 0.0048047100000000, 0.0034625800000000 ] - [ 0.0044249600000000, 0.0036431400000000, 0.0059703000000000 ] - [ -0.0003891700000000, 0.0052251200000000, 0.0054140800000000 ] - [ 0.0044205900000000, 0.0043839600000000, 0.0041205200000000 ] - [ 0.0042908700000000, 0.0041885500000000, 0.0041833900000000 ] - [ -0.0046660300000000, -0.0047697900000000, -0.0035412200000000 ] - [ -0.0045394000000000, -0.0045759700000000, -0.0036062000000000 ] - [ -0.0092794300000000, -0.0037513400000000, -0.0022404300000000 ] - [ -0.0045300100000000, -0.0053205800000000, -0.0017493400000000 ] - [ -0.0041710400000000, -0.0041543200000000, -0.0042693400000000 ] - [ -0.0044138300000000, -0.0043167800000000, -0.0041258000000000 ] - [ -0.0026939200000000, -0.0044821300000000, -0.0059036600000000 ] - [ -0.0048958300000000, -0.0041624000000000, -0.0049203900000000 ] - [ -0.0011217900000000, -0.0010670700000000, -0.0002044600000000 ] - [ 0.0010670700000000, -0.0011217900000000, -0.0002044600000000 ] - [ -0.0010670700000000, 0.0011217900000000, -0.0002044600000000 ] - [ 0.0011217900000000, 0.0010670700000000, -0.0002044600000000 ] - [ 0.0011195000000000, 0.0010589900000000, -0.0002088600000000 ] - [ -0.0010589900000000, 0.0011195000000000, -0.0002088600000000 ] - [ 0.0010589900000000, -0.0011195000000000, -0.0002088600000000 ] - [ -0.0011195000000000, -0.0010589900000000, -0.0002088600000000 ] - [ -0.0046426500000000, 0.0045450900000000, 0.0036033400000000 ] - [ -0.0047937200000000, 0.0040541500000000, 0.0028112900000000 ] - [ -0.0048047100000000, 0.0047869300000000, 0.0034625800000000 ] - [ -0.0044739600000000, 0.0062742400000000, 0.0018220600000000 ] - [ -0.0043839600000000, 0.0044205900000000, 0.0041205200000000 ] - [ -0.0036431400000000, 0.0044249600000000, 0.0059703000000000 ] - [ -0.0041885500000000, 0.0042908700000000, 0.0041833900000000 ] - [ -0.0052251200000000, -0.0003891700000000, 0.0054140800000000 ] - [ 0.0044739600000000, -0.0062742400000000, 0.0018220600000000 ] - [ 0.0048047100000000, -0.0047869300000000, 0.0034625800000000 ] - [ 0.0047937200000000, -0.0040541500000000, 0.0028112900000000 ] - [ 0.0046426500000000, -0.0045450900000000, 0.0036033400000000 ] - [ 0.0052251200000000, 0.0003891700000000, 0.0054140800000000 ] - [ 0.0041885500000000, -0.0042908700000000, 0.0041833900000000 ] - [ 0.0036431400000000, -0.0044249600000000, 0.0059703000000000 ] - [ 0.0043839600000000, -0.0044205900000000, 0.0041205200000000 ] - [ -0.0047869300000000, -0.0048047100000000, 0.0034625800000000 ] - [ -0.0045450900000000, -0.0046426500000000, 0.0036033400000000 ] - [ -0.0062742400000000, -0.0044739600000000, 0.0018220600000000 ] - [ -0.0040541500000000, -0.0047937200000000, 0.0028112900000000 ] - [ -0.0042908700000000, -0.0041885500000000, 0.0041833900000000 ] - [ -0.0044205900000000, -0.0043839600000000, 0.0041205200000000 ] - [ 0.0003891700000000, -0.0052251200000000, 0.0054140800000000 ] - [ -0.0044249600000000, -0.0036431400000000, 0.0059703000000000 ] - [ 0.0045300100000000, 0.0053205800000000, -0.0017493400000000 ] - [ 0.0092794300000000, 0.0037513400000000, -0.0022404300000000 ] - [ 0.0045394000000000, 0.0045759700000000, -0.0036062000000000 ] - [ 0.0046660300000000, 0.0047697900000000, -0.0035412200000000 ] - [ 0.0048958300000000, 0.0041624000000000, -0.0049203900000000 ] - [ 0.0026939200000000, 0.0044821300000000, -0.0059036600000000 ] - [ 0.0044138300000000, 0.0043167800000000, -0.0041258000000000 ] - [ 0.0041710400000000, 0.0041543200000000, -0.0042693400000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005486200000000, 0.0015956000000000, 0.0002131100000000 ] - [ 0.0008552400000000, -0.0002704500000000, -0.0002993000000000 ] - [ -0.0043297200000000, -0.0038312900000000, 0.0055366300000000 ] - [ 0.0025682400000000, 0.0001807000000000, -0.0003308400000000 ] - [ -0.0005486200000000, 0.0015956000000000, -0.0002131100000000 ] - [ 0.0008552400000000, -0.0002704500000000, 0.0002993000000000 ] - [ -0.0043297200000000, -0.0038312900000000, -0.0055366300000000 ] - [ 0.0025682400000000, 0.0001807000000000, 0.0003308400000000 ] - [ 0.0011896500000000, -0.0046780000000000, -0.0105811200000000 ] - [ 0.0032444400000000, 0.0009924600000000, 0.0019104000000000 ] - [ -0.0006664700000000, 0.0014278600000000, -0.0000454600000000 ] - [ 0.0005541800000000, -0.0003526400000000, 0.0002959500000000 ] - [ 0.0011896500000000, -0.0046780000000000, 0.0105811200000000 ] - [ 0.0032444400000000, 0.0009924600000000, -0.0019104000000000 ] - [ -0.0006664700000000, 0.0014278600000000, 0.0000454600000000 ] - [ 0.0005541800000000, -0.0003526400000000, -0.0002959500000000 ] - [ -0.1490119400000000, -0.0375544800000000, 0.0000000000000000 ] - [ 0.0027580900000000, -0.0031698800000000, 0.0000000000000000 ] - [ -0.0054441400000000, -0.0031708900000000, 0.0000000000000000 ] - [ -0.0013869400000000, -0.0030789200000000, 0.0000000000000000 ] - [ -0.0078544000000000, -0.0067470700000000, 0.0000000000000000 ] - [ -0.0007076900000000, -0.0028181700000000, 0.0000000000000000 ] - [ -0.0046493300000000, -0.0028212900000000, 0.0000000000000000 ] - [ -0.0018495000000000, -0.0026331200000000, 0.0000000000000000 ] - [ 0.0287298500000000, 0.0156255000000000, 0.0000000000000000 ] - [ 0.0282963300000000, -0.0089960600000000, 0.0000000000000000 ] - [ -0.0030689900000000, 0.0023800400000000, 0.0000000000000000 ] - [ -0.0030584600000000, 0.0040657500000000, 0.0000000000000000 ] - [ -0.0022537300000000, 0.0014944500000000, 0.0000000000000000 ] - [ -0.0022446300000000, 0.0019265900000000, 0.0000000000000000 ] - [ -0.0032295500000000, 0.0035978900000000, 0.0000000000000000 ] - [ -0.0032255000000000, 0.0038620400000000, 0.0000000000000000 ] - [ -0.0073017100000000, -0.0154888800000000, 0.0000000000000000 ] - [ 0.0068713300000000, -0.0023923400000000, 0.0000000000000000 ] - [ -0.0072548000000000, 0.0090748100000000, 0.0000000000000000 ] - [ 0.0068762300000000, -0.0040635500000000, 0.0000000000000000 ] - [ -0.0003434200000000, -0.0014892400000000, 0.0000000000000000 ] - [ 0.0051045100000000, -0.0036006300000000, 0.0000000000000000 ] - [ -0.0003403300000000, -0.0019308800000000, 0.0000000000000000 ] - [ 0.0050993000000000, -0.0038597100000000, 0.0000000000000000 ] - [ 0.0126410200000000, -0.0028076400000000, 0.0000000000000000 ] - [ 0.0195854300000000, 0.0328825700000000, 0.0000000000000000 ] - [ 0.0054440500000000, 0.0057261100000000, 0.0000000000000000 ] - [ 0.0052741500000000, -0.0027817100000000, 0.0000000000000000 ] - [ 0.0036020700000000, 0.0026092900000000, 0.0000000000000000 ] - [ 0.0049132500000000, 0.0046449400000000, 0.0000000000000000 ] - [ 0.0054586400000000, 0.0053485900000000, 0.0000000000000000 ] - [ 0.0025745200000000, 0.0026116700000000, 0.0000000000000000 ] - [ -0.0003299700000000, -0.0005276900000000, -0.0007152600000000 ] - [ 0.0003509500000000, 0.0005477700000000, 0.0004568300000000 ] - [ 0.0039026900000000, 0.0010592000000000, -0.0030665700000000 ] - [ -0.0005727500000000, 0.0009999900000000, 0.0006633200000000 ] - [ -0.0003299700000000, -0.0005276900000000, 0.0007152600000000 ] - [ 0.0003509500000000, 0.0005477700000000, -0.0004568300000000 ] - [ 0.0039026900000000, 0.0010592000000000, 0.0030665700000000 ] - [ -0.0005727500000000, 0.0009999900000000, -0.0006633200000000 ] - [ -0.0034732200000000, 0.0042464200000000, 0.0082172300000000 ] - [ 0.0001893700000000, -0.0011930500000000, -0.0009354200000000 ] - [ 0.0002409200000000, 0.0005296500000000, 0.0001673700000000 ] - [ -0.0002247900000000, -0.0004792100000000, -0.0000087800000000 ] - [ -0.0034732200000000, 0.0042464200000000, -0.0082172300000000 ] - [ 0.0001893700000000, -0.0011930500000000, 0.0009354200000000 ] - [ 0.0002409200000000, 0.0005296500000000, -0.0001673700000000 ] - [ -0.0002247900000000, -0.0004792100000000, 0.0000087800000000 ] - [ 0.0028153100000000, -0.0021425100000000, 0.0000000000000000 ] - [ -0.0017110500000000, 0.0012674700000000, 0.0000000000000000 ] - [ 0.0106963100000000, 0.0080329200000000, 0.0000000000000000 ] - [ -0.0043014300000000, -0.0010091700000000, 0.0000000000000000 ] - [ 0.0003607600000000, -0.0011654600000000, 0.0000000000000000 ] - [ -0.0006740900000000, 0.0001737000000000, 0.0000000000000000 ] - [ 0.0015107000000000, 0.0005783700000000, 0.0000000000000000 ] - [ -0.0017376000000000, 0.0003563600000000, 0.0000000000000000 ] - [ 0.0136378200000000, -0.0069630200000000, -0.0045603300000000 ] - [ 0.0022679500000000, -0.0042801600000000, -0.0039481000000000 ] - [ 0.0071351900000000, -0.0040605400000000, -0.0039853100000000 ] - [ 0.0033520900000000, -0.0044125700000000, -0.0038831700000000 ] - [ 0.0087041000000000, -0.0069117000000000, 0.0002994800000000 ] - [ 0.0029747700000000, -0.0037843200000000, -0.0048493200000000 ] - [ 0.0057268600000000, -0.0047303100000000, -0.0034935300000000 ] - [ 0.0034619500000000, -0.0043844000000000, -0.0038737800000000 ] - [ -0.0091858800000000, 0.0054376500000000, -0.0014287500000000 ] - [ 0.0021427100000000, 0.0011272600000000, -0.0080469200000000 ] - [ -0.0049408900000000, 0.0043862000000000, -0.0036031500000000 ] - [ -0.0040211900000000, 0.0044900900000000, -0.0044053300000000 ] - [ -0.0054091300000000, 0.0049477700000000, -0.0040675400000000 ] - [ -0.0045864700000000, 0.0047857800000000, -0.0029649900000000 ] - [ -0.0047799300000000, 0.0041504600000000, -0.0036841700000000 ] - [ -0.0042736200000000, 0.0041453900000000, -0.0039349300000000 ] - [ 0.0043510500000000, 0.0077729300000000, 0.0022750500000000 ] - [ 0.0024930800000000, 0.0020706000000000, 0.0053453500000000 ] - [ 0.0038085900000000, 0.0024461000000000, 0.0031356600000000 ] - [ 0.0028809800000000, 0.0061265000000000, 0.0052648600000000 ] - [ 0.0047709500000000, 0.0051121100000000, 0.0043612300000000 ] - [ 0.0038466700000000, 0.0037942100000000, 0.0037869000000000 ] - [ 0.0016090000000000, 0.0021097500000000, 0.0074932800000000 ] - [ 0.0046853600000000, 0.0049270700000000, 0.0036105000000000 ] - [ 0.0149196900000000, 0.0057624700000000, -0.0219141500000000 ] - [ -0.0073667600000000, -0.0042809500000000, -0.0044873900000000 ] - [ -0.0037454900000000, -0.0041498300000000, -0.0036948300000000 ] - [ -0.0052385900000000, -0.0047509000000000, -0.0036961600000000 ] - [ -0.0023441400000000, -0.0035735500000000, -0.0050356400000000 ] - [ -0.0057794900000000, -0.0048146300000000, -0.0032363000000000 ] - [ -0.0035189500000000, -0.0046756600000000, -0.0046569800000000 ] - [ -0.0053393400000000, -0.0049122400000000, -0.0031840500000000 ] - [ 0.0090388200000000, 0.0037024400000000, 0.0000000000000000 ] - [ -0.0059147300000000, -0.0019959700000000, 0.0000000000000000 ] - [ 0.0005703200000000, -0.0009544200000000, 0.0000000000000000 ] - [ -0.0015766400000000, 0.0004594300000000, 0.0000000000000000 ] - [ 0.0015330100000000, 0.0011513400000000, 0.0000000000000000 ] - [ -0.0013088000000000, -0.0002146100000000, 0.0000000000000000 ] - [ 0.0007729400000000, -0.0009031200000000, 0.0000000000000000 ] - [ -0.0004557000000000, -0.0000923300000000, 0.0000000000000000 ] - [ -0.0091858800000000, 0.0054376500000000, 0.0014287500000000 ] - [ 0.0021427100000000, 0.0011272600000000, 0.0080469200000000 ] - [ -0.0049408900000000, 0.0043862000000000, 0.0036031500000000 ] - [ -0.0040211900000000, 0.0044900900000000, 0.0044053300000000 ] - [ -0.0054091300000000, 0.0049477700000000, 0.0040675400000000 ] - [ -0.0045864700000000, 0.0047857800000000, 0.0029649900000000 ] - [ -0.0047799300000000, 0.0041504600000000, 0.0036841700000000 ] - [ -0.0042736200000000, 0.0041453900000000, 0.0039349300000000 ] - [ 0.0136378200000000, -0.0069630200000000, 0.0045603300000000 ] - [ 0.0022679500000000, -0.0042801600000000, 0.0039481000000000 ] - [ 0.0071351900000000, -0.0040605400000000, 0.0039853100000000 ] - [ 0.0033520900000000, -0.0044125700000000, 0.0038831700000000 ] - [ 0.0087041000000000, -0.0069117000000000, -0.0002994800000000 ] - [ 0.0029747700000000, -0.0037843200000000, 0.0048493200000000 ] - [ 0.0057268600000000, -0.0047303100000000, 0.0034935300000000 ] - [ 0.0034619500000000, -0.0043844000000000, 0.0038737800000000 ] - [ 0.0149196900000000, 0.0057624700000000, 0.0219141500000000 ] - [ -0.0073667600000000, -0.0042809500000000, 0.0044873900000000 ] - [ -0.0037454900000000, -0.0041498300000000, 0.0036948300000000 ] - [ -0.0052385900000000, -0.0047509000000000, 0.0036961600000000 ] - [ -0.0023441400000000, -0.0035735500000000, 0.0050356400000000 ] - [ -0.0057794900000000, -0.0048146300000000, 0.0032363000000000 ] - [ -0.0035189500000000, -0.0046756600000000, 0.0046569800000000 ] - [ -0.0053393400000000, -0.0049122400000000, 0.0031840500000000 ] - [ 0.0043510500000000, 0.0077729300000000, -0.0022750500000000 ] - [ 0.0024930800000000, 0.0020706000000000, -0.0053453500000000 ] - [ 0.0038085900000000, 0.0024461000000000, -0.0031356600000000 ] - [ 0.0028809800000000, 0.0061265000000000, -0.0052648600000000 ] - [ 0.0047709500000000, 0.0051121100000000, -0.0043612300000000 ] - [ 0.0038466700000000, 0.0037942100000000, -0.0037869000000000 ] - [ 0.0016090000000000, 0.0021097500000000, -0.0074932800000000 ] - [ 0.0046853600000000, 0.0049270700000000, -0.0036105000000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005556400000000, -0.0015847200000000, -0.0002004400000000 ] - [ -0.0008561900000000, 0.0002660100000000, 0.0002973600000000 ] - [ 0.0043566900000000, 0.0038321200000000, -0.0055281900000000 ] - [ -0.0025729000000000, -0.0001738100000000, 0.0003218000000000 ] - [ 0.0005556400000000, -0.0015847200000000, 0.0002004400000000 ] - [ -0.0008561900000000, 0.0002660100000000, -0.0002973600000000 ] - [ 0.0043566900000000, 0.0038321200000000, 0.0055281900000000 ] - [ -0.0025729000000000, -0.0001738100000000, -0.0003218000000000 ] - [ -0.0012137900000000, 0.0046631700000000, 0.0105181900000000 ] - [ -0.0032440000000000, -0.0009946900000000, -0.0019217000000000 ] - [ 0.0006644000000000, -0.0014322900000000, 0.0000442700000000 ] - [ -0.0005514400000000, 0.0003525500000000, -0.0002956700000000 ] - [ -0.0012137900000000, 0.0046631700000000, -0.0105181900000000 ] - [ -0.0032440000000000, -0.0009946900000000, 0.0019217000000000 ] - [ 0.0006644000000000, -0.0014322900000000, -0.0000442700000000 ] - [ -0.0005514400000000, 0.0003525500000000, 0.0002956700000000 ] - [ 0.1423008000000000, 0.0303073100000000, 0.0000000000000000 ] - [ -0.0092286000000000, -0.0033049200000000, 0.0000000000000000 ] - [ -0.0010341900000000, -0.0033062800000000, 0.0000000000000000 ] - [ -0.0050852000000000, -0.0033988800000000, 0.0000000000000000 ] - [ 0.0013714400000000, 0.0002853900000000, 0.0000000000000000 ] - [ -0.0057679500000000, -0.0036537400000000, 0.0000000000000000 ] - [ -0.0018247100000000, -0.0036566000000000, 0.0000000000000000 ] - [ -0.0046262500000000, -0.0038468100000000, 0.0000000000000000 ] - [ -0.0347674000000000, -0.0089160100000000, 0.0000000000000000 ] - [ -0.0352019100000000, 0.0156785500000000, 0.0000000000000000 ] - [ -0.0034143500000000, 0.0040857200000000, 0.0000000000000000 ] - [ -0.0034043700000000, 0.0024010300000000, 0.0000000000000000 ] - [ -0.0042260700000000, 0.0050002900000000, 0.0000000000000000 ] - [ -0.0042167400000000, 0.0045412900000000, 0.0000000000000000 ] - [ -0.0032498000000000, 0.0028741900000000, 0.0000000000000000 ] - [ -0.0032454200000000, 0.0026133200000000, 0.0000000000000000 ] - [ 0.0136078100000000, 0.0090517200000000, 0.0000000000000000 ] - [ -0.0003986200000000, -0.0040972500000000, 0.0000000000000000 ] - [ 0.0136551800000000, -0.0155973300000000, 0.0000000000000000 ] - [ -0.0003935100000000, -0.0023983300000000, 0.0000000000000000 ] - [ 0.0068197700000000, -0.0049956500000000, 0.0000000000000000 ] - [ 0.0013774600000000, -0.0028770300000000, 0.0000000000000000 ] - [ 0.0068230500000000, -0.0045456400000000, 0.0000000000000000 ] - [ 0.0013722200000000, -0.0026107100000000, 0.0000000000000000 ] - [ -0.0060867900000000, 0.0092293900000000, 0.0000000000000000 ] - [ -0.0131345000000000, -0.0267255600000000, 0.0000000000000000 ] - [ 0.0010225500000000, 0.0007577500000000, 0.0000000000000000 ] - [ 0.0012267200000000, 0.0092557000000000, 0.0000000000000000 ] - [ 0.0028693700000000, 0.0038610600000000, 0.0000000000000000 ] - [ 0.0015589300000000, 0.0018368800000000, 0.0000000000000000 ] - [ 0.0010062100000000, 0.0011162100000000, 0.0000000000000000 ] - [ 0.0039055100000000, 0.0038635000000000, 0.0000000000000000 ] - [ 0.0003280000000000, 0.0005234400000000, 0.0007151100000000 ] - [ -0.0003542900000000, -0.0005489300000000, -0.0004592700000000 ] - [ -0.0039479500000000, -0.0010552100000000, 0.0031021000000000 ] - [ 0.0005773000000000, -0.0010019100000000, -0.0006655400000000 ] - [ 0.0003280000000000, 0.0005234400000000, -0.0007151100000000 ] - [ -0.0003542900000000, -0.0005489300000000, 0.0004592700000000 ] - [ -0.0039479500000000, -0.0010552100000000, -0.0031021000000000 ] - [ 0.0005773000000000, -0.0010019100000000, 0.0006655400000000 ] - [ 0.0035338100000000, -0.0042998100000000, -0.0082114300000000 ] - [ -0.0001869900000000, 0.0011899700000000, 0.0009271100000000 ] - [ -0.0002401700000000, -0.0005307700000000, -0.0001662000000000 ] - [ 0.0002244400000000, 0.0004803400000000, 0.0000072500000000 ] - [ 0.0035338100000000, -0.0042998100000000, 0.0082114300000000 ] - [ -0.0001869900000000, 0.0011899700000000, -0.0009271100000000 ] - [ -0.0002401700000000, -0.0005307700000000, 0.0001662000000000 ] - [ 0.0002244400000000, 0.0004803400000000, -0.0000072500000000 ] - [ -0.0028300500000000, 0.0021347300000000, 0.0000000000000000 ] - [ 0.0017121900000000, -0.0012630900000000, 0.0000000000000000 ] - [ -0.0109566700000000, -0.0076800500000000, 0.0000000000000000 ] - [ 0.0042779200000000, 0.0009915200000000, 0.0000000000000000 ] - [ -0.0003588600000000, 0.0011690800000000, 0.0000000000000000 ] - [ 0.0006755200000000, -0.0001705100000000, 0.0000000000000000 ] - [ -0.0015114900000000, -0.0005759100000000, 0.0000000000000000 ] - [ 0.0017434700000000, -0.0003621900000000, 0.0000000000000000 ] - [ -0.0047004400000000, -0.0021312700000000, -0.0032517200000000 ] - [ 0.0066904200000000, -0.0046746600000000, -0.0037791500000000 ] - [ 0.0018237000000000, -0.0048922100000000, -0.0037479600000000 ] - [ 0.0056079500000000, -0.0045516500000000, -0.0038431700000000 ] - [ 0.0002406200000000, -0.0020278600000000, -0.0080567200000000 ] - [ 0.0059782100000000, -0.0051705700000000, -0.0028867300000000 ] - [ 0.0032305300000000, -0.0042288300000000, -0.0042354400000000 ] - [ 0.0055004300000000, -0.0045756900000000, -0.0038564800000000 ] - [ 0.0001967800000000, 0.0035231100000000, -0.0062798900000000 ] - [ -0.0117806100000000, 0.0078173900000000, -0.0000551800000000 ] - [ -0.0040168600000000, 0.0045733700000000, -0.0041254700000000 ] - [ -0.0049398400000000, 0.0044720800000000, -0.0033256600000000 ] - [ -0.0035485400000000, 0.0040062400000000, -0.0036647100000000 ] - [ -0.0043882900000000, 0.0041912300000000, -0.0047419800000000 ] - [ -0.0041771500000000, 0.0048121300000000, -0.0040462700000000 ] - [ -0.0046881700000000, 0.0048126600000000, -0.0037918000000000 ] - [ 0.0046109500000000, 0.0012085700000000, 0.0054494700000000 ] - [ 0.0064732500000000, 0.0069044200000000, 0.0023700600000000 ] - [ 0.0051569900000000, 0.0065002400000000, 0.0045828700000000 ] - [ 0.0060704500000000, 0.0028201100000000, 0.0024628800000000 ] - [ 0.0041889300000000, 0.0038532900000000, 0.0033664400000000 ] - [ 0.0051069800000000, 0.0051629600000000, 0.0039406100000000 ] - [ 0.0073817000000000, 0.0068662400000000, 0.0001978100000000 ] - [ 0.0042699800000000, 0.0040310900000000, 0.0041229400000000 ] - [ -0.0233786000000000, -0.0141423500000000, 0.0135069100000000 ] - [ -0.0015876500000000, -0.0046814700000000, -0.0032308500000000 ] - [ -0.0052086600000000, -0.0048101700000000, -0.0040366100000000 ] - [ -0.0037211400000000, -0.0042056800000000, -0.0040325700000000 ] - [ -0.0066174900000000, -0.0053928900000000, -0.0026909600000000 ] - [ -0.0031814500000000, -0.0041455300000000, -0.0044958100000000 ] - [ -0.0054378100000000, -0.0042797800000000, -0.0030727300000000 ] - [ -0.0036178900000000, -0.0040426400000000, -0.0045490200000000 ] - [ -0.0079702200000000, -0.0042090700000000, 0.0000000000000000 ] - [ 0.0059379100000000, 0.0020083900000000, 0.0000000000000000 ] - [ -0.0005632700000000, 0.0009570100000000, 0.0000000000000000 ] - [ 0.0015619100000000, -0.0004603700000000, 0.0000000000000000 ] - [ -0.0015320200000000, -0.0011567300000000, 0.0000000000000000 ] - [ 0.0013026200000000, 0.0002125000000000, 0.0000000000000000 ] - [ -0.0007740400000000, 0.0009081800000000, 0.0000000000000000 ] - [ 0.0004548500000000, 0.0000933300000000, 0.0000000000000000 ] - [ 0.0001967800000000, 0.0035231100000000, 0.0062798900000000 ] - [ -0.0117806100000000, 0.0078173900000000, 0.0000551800000000 ] - [ -0.0040168600000000, 0.0045733700000000, 0.0041254700000000 ] - [ -0.0049398400000000, 0.0044720800000000, 0.0033256600000000 ] - [ -0.0035485400000000, 0.0040062400000000, 0.0036647100000000 ] - [ -0.0043882900000000, 0.0041912300000000, 0.0047419800000000 ] - [ -0.0041771500000000, 0.0048121300000000, 0.0040462700000000 ] - [ -0.0046881700000000, 0.0048126600000000, 0.0037918000000000 ] - [ -0.0047004400000000, -0.0021312700000000, 0.0032517200000000 ] - [ 0.0066904200000000, -0.0046746600000000, 0.0037791500000000 ] - [ 0.0018237000000000, -0.0048922100000000, 0.0037479600000000 ] - [ 0.0056079500000000, -0.0045516500000000, 0.0038431700000000 ] - [ 0.0002406200000000, -0.0020278600000000, 0.0080567200000000 ] - [ 0.0059782100000000, -0.0051705700000000, 0.0028867300000000 ] - [ 0.0032305300000000, -0.0042288300000000, 0.0042354400000000 ] - [ 0.0055004300000000, -0.0045756900000000, 0.0038564800000000 ] - [ -0.0233786000000000, -0.0141423500000000, -0.0135069100000000 ] - [ -0.0015876500000000, -0.0046814700000000, 0.0032308500000000 ] - [ -0.0052086600000000, -0.0048101700000000, 0.0040366100000000 ] - [ -0.0037211400000000, -0.0042056800000000, 0.0040325700000000 ] - [ -0.0066174900000000, -0.0053928900000000, 0.0026909600000000 ] - [ -0.0031814500000000, -0.0041455300000000, 0.0044958100000000 ] - [ -0.0054378100000000, -0.0042797800000000, 0.0030727300000000 ] - [ -0.0036178900000000, -0.0040426400000000, 0.0045490200000000 ] - [ 0.0046109500000000, 0.0012085700000000, -0.0054494700000000 ] - [ 0.0064732500000000, 0.0069044200000000, -0.0023700600000000 ] - [ 0.0051569900000000, 0.0065002400000000, -0.0045828700000000 ] - [ 0.0060704500000000, 0.0028201100000000, -0.0024628800000000 ] - [ 0.0041889300000000, 0.0038532900000000, -0.0033664400000000 ] - [ 0.0051069800000000, 0.0051629600000000, -0.0039406100000000 ] - [ 0.0073817000000000, 0.0068662400000000, -0.0001978100000000 ] - [ 0.0042699800000000, 0.0040310900000000, -0.0041229400000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0004546000000000, 0.0030616700000000, 0.0005351400000000 ] - [ -0.0001581300000000, 0.0000668200000000, -0.0000035200000000 ] - [ 0.0048613100000000, -0.0087619000000000, 0.0077747100000000 ] - [ -0.0011709900000000, 0.0000410400000000, -0.0001335100000000 ] - [ -0.0004488100000000, -0.0030746900000000, 0.0005190500000000 ] - [ 0.0001559200000000, -0.0000662900000000, -0.0000069600000000 ] - [ -0.0049090300000000, 0.0088499300000000, 0.0078147600000000 ] - [ 0.0011701900000000, -0.0000406300000000, -0.0001373800000000 ] - [ -0.0087619000000000, 0.0048613100000000, 0.0077747100000000 ] - [ 0.0030616700000000, 0.0004546000000000, 0.0005351400000000 ] - [ 0.0000410400000000, -0.0011709900000000, -0.0001335100000000 ] - [ 0.0000668200000000, -0.0001581300000000, -0.0000035200000000 ] - [ 0.0088499300000000, -0.0049090300000000, 0.0078147600000000 ] - [ -0.0030746900000000, -0.0004488100000000, 0.0005190500000000 ] - [ -0.0000406300000000, 0.0011701900000000, -0.0001373800000000 ] - [ -0.0000662900000000, 0.0001559200000000, -0.0000069600000000 ] - [ -0.0036651400000000, -0.0036651400000000, -0.1060294700000000 ] - [ -0.0032371600000000, -0.0032375100000000, -0.0010570400000000 ] - [ -0.0032375100000000, -0.0032371600000000, -0.0010570400000000 ] - [ -0.0032376400000000, -0.0032376400000000, -0.0005451800000000 ] - [ -0.0032289700000000, -0.0032289700000000, 0.0077832300000000 ] - [ -0.0032396800000000, -0.0032358400000000, 0.0010839400000000 ] - [ -0.0032358400000000, -0.0032396800000000, 0.0010839400000000 ] - [ -0.0032387300000000, -0.0032387300000000, 0.0005033500000000 ] - [ -0.0032740700000000, 0.0032098200000000, -0.0117667600000000 ] - [ -0.0031758700000000, 0.0032281600000000, -0.0117660800000000 ] - [ -0.0032400500000000, 0.0032404500000000, -0.0009201700000000 ] - [ -0.0032341600000000, 0.0032362100000000, -0.0009205700000000 ] - [ -0.0032325700000000, 0.0032409000000000, 0.0043780300000000 ] - [ -0.0032503700000000, 0.0032490900000000, 0.0043786600000000 ] - [ -0.0032373400000000, 0.0032360800000000, 0.0009875000000000 ] - [ -0.0032388200000000, 0.0032335600000000, 0.0009876600000000 ] - [ 0.0032281600000000, -0.0031758700000000, -0.0117660800000000 ] - [ 0.0032362100000000, -0.0032341600000000, -0.0009205700000000 ] - [ 0.0032098200000000, -0.0032740700000000, -0.0117667600000000 ] - [ 0.0032404500000000, -0.0032400500000000, -0.0009201700000000 ] - [ 0.0032490900000000, -0.0032503700000000, 0.0043786600000000 ] - [ 0.0032335600000000, -0.0032388200000000, 0.0009876600000000 ] - [ 0.0032409000000000, -0.0032325700000000, 0.0043780300000000 ] - [ 0.0032360800000000, -0.0032373400000000, 0.0009875000000000 ] - [ 0.0032209400000000, 0.0032479800000000, -0.0009927800000000 ] - [ 0.0033160200000000, 0.0033160200000000, -0.0144338300000000 ] - [ 0.0032361000000000, 0.0032361000000000, -0.0020785300000000 ] - [ 0.0032479800000000, 0.0032209400000000, -0.0009927800000000 ] - [ 0.0032403100000000, 0.0032360600000000, 0.0012862800000000 ] - [ 0.0032249800000000, 0.0032249800000000, 0.0079218000000000 ] - [ 0.0032378500000000, 0.0032378500000000, 0.0028475200000000 ] - [ 0.0032360600000000, 0.0032403100000000, 0.0012862800000000 ] - [ 0.0004867600000000, -0.0004380000000000, -0.0000772100000000 ] - [ 0.0001326400000000, 0.0001326400000000, -0.0001025900000000 ] - [ -0.0035457800000000, -0.0035457800000000, 0.0043478200000000 ] - [ -0.0004380000000000, 0.0004867600000000, -0.0000772100000000 ] - [ -0.0004878100000000, 0.0004391400000000, -0.0000848500000000 ] - [ -0.0001332300000000, -0.0001332300000000, -0.0001067400000000 ] - [ 0.0036055400000000, 0.0036055400000000, 0.0043390300000000 ] - [ 0.0004391400000000, -0.0004878100000000, -0.0000848500000000 ] - [ -0.0015152000000000, -0.0015152000000000, 0.0124186200000000 ] - [ 0.0001029000000000, 0.0001886700000000, -0.0001178700000000 ] - [ 0.0001886700000000, 0.0001029000000000, -0.0001178700000000 ] - [ 0.0001220800000000, 0.0001220800000000, 0.0000148400000000 ] - [ 0.0014946500000000, 0.0014946500000000, 0.0125545000000000 ] - [ -0.0001041700000000, -0.0001886500000000, -0.0001225100000000 ] - [ -0.0001886500000000, -0.0001041700000000, -0.0001225100000000 ] - [ -0.0001218700000000, -0.0001218700000000, 0.0000129300000000 ] - [ -0.0000061000000000, -0.0000078000000000, 0.0022382100000000 ] - [ 0.0000020500000000, -0.0000038900000000, 0.0003186900000000 ] - [ -0.0000194300000000, 0.0000125000000000, 0.0105741500000000 ] - [ 0.0000018200000000, 0.0000011700000000, 0.0005473500000000 ] - [ 0.0000005000000000, 0.0000077300000000, -0.0013102400000000 ] - [ 0.0000004600000000, 0.0000013700000000, -0.0002987500000000 ] - [ -0.0000013600000000, -0.0000062700000000, -0.0023574600000000 ] - [ -0.0000003600000000, -0.0000011700000000, -0.0008712000000000 ] - [ 0.0052751100000000, -0.0040391300000000, 0.0025376500000000 ] - [ 0.0044738500000000, -0.0045856500000000, -0.0034430500000000 ] - [ 0.0045657900000000, -0.0040169000000000, -0.0023174700000000 ] - [ 0.0044261900000000, -0.0043821700000000, -0.0035310700000000 ] - [ 0.0017896500000000, -0.0024180300000000, -0.0090926600000000 ] - [ 0.0046723500000000, -0.0043550000000000, -0.0042986400000000 ] - [ 0.0045719100000000, -0.0050714300000000, -0.0048598300000000 ] - [ 0.0046173600000000, -0.0045977600000000, -0.0042447900000000 ] - [ -0.0040169000000000, 0.0045657900000000, -0.0023174700000000 ] - [ -0.0040391300000000, 0.0052751100000000, 0.0025376500000000 ] - [ -0.0043821700000000, 0.0044261900000000, -0.0035310700000000 ] - [ -0.0045856500000000, 0.0044738500000000, -0.0034430500000000 ] - [ -0.0050714300000000, 0.0045719100000000, -0.0048598300000000 ] - [ -0.0024180300000000, 0.0017896500000000, -0.0090926600000000 ] - [ -0.0045977600000000, 0.0046173600000000, -0.0042447900000000 ] - [ -0.0043550000000000, 0.0046723500000000, -0.0042986400000000 ] - [ 0.0044031900000000, 0.0046692400000000, 0.0047282100000000 ] - [ 0.0048627600000000, 0.0048627600000000, 0.0053734000000000 ] - [ 0.0034476800000000, 0.0034476800000000, 0.0051937000000000 ] - [ 0.0046692400000000, 0.0044031900000000, 0.0047282100000000 ] - [ 0.0045927800000000, 0.0040237800000000, 0.0030004500000000 ] - [ 0.0037662500000000, 0.0037662500000000, 0.0025580000000000 ] - [ 0.0075591000000000, 0.0075591000000000, -0.0015934300000000 ] - [ 0.0040237800000000, 0.0045927800000000, 0.0030004500000000 ] - [ -0.0159342900000000, -0.0159342900000000, 0.0237358900000000 ] - [ -0.0044177300000000, -0.0044283200000000, -0.0031301200000000 ] - [ -0.0044283200000000, -0.0044177300000000, -0.0031301200000000 ] - [ -0.0045686700000000, -0.0045686700000000, -0.0035384900000000 ] - [ -0.0044339700000000, -0.0044339700000000, -0.0069544300000000 ] - [ -0.0045137400000000, -0.0044991800000000, -0.0044974400000000 ] - [ -0.0044991800000000, -0.0045137400000000, -0.0044974400000000 ] - [ -0.0044235500000000, -0.0044235500000000, -0.0041130300000000 ] - [ 0.0000125000000000, -0.0000194300000000, 0.0105741500000000 ] - [ -0.0000078000000000, -0.0000061000000000, 0.0022382100000000 ] - [ 0.0000011700000000, 0.0000018200000000, 0.0005473500000000 ] - [ -0.0000038900000000, 0.0000020500000000, 0.0003186900000000 ] - [ -0.0000062700000000, -0.0000013600000000, -0.0023574600000000 ] - [ 0.0000077300000000, 0.0000005000000000, -0.0013102400000000 ] - [ -0.0000011700000000, -0.0000003600000000, -0.0008712000000000 ] - [ 0.0000013700000000, 0.0000004600000000, -0.0002987500000000 ] - [ -0.0049357500000000, 0.0043932800000000, 0.0054227200000000 ] - [ -0.0052804600000000, 0.0036259800000000, 0.0105215400000000 ] - [ -0.0045756500000000, 0.0045316900000000, 0.0042000800000000 ] - [ -0.0043721800000000, 0.0044872100000000, 0.0042923400000000 ] - [ -0.0038937100000000, 0.0043871000000000, 0.0028666700000000 ] - [ -0.0065315100000000, 0.0071512400000000, -0.0013486000000000 ] - [ -0.0043621000000000, 0.0043431600000000, 0.0034818400000000 ] - [ -0.0046061200000000, 0.0042886400000000, 0.0034257800000000 ] - [ 0.0036259800000000, -0.0052804600000000, 0.0105215400000000 ] - [ 0.0044872100000000, -0.0043721800000000, 0.0042923400000000 ] - [ 0.0043932800000000, -0.0049357500000000, 0.0054227200000000 ] - [ 0.0045316900000000, -0.0045756500000000, 0.0042000800000000 ] - [ 0.0071512400000000, -0.0065315100000000, -0.0013486000000000 ] - [ 0.0042886400000000, -0.0046061200000000, 0.0034257800000000 ] - [ 0.0043871000000000, -0.0038937100000000, 0.0028666700000000 ] - [ 0.0043431600000000, -0.0043621000000000, 0.0034818400000000 ] - [ 0.0077233600000000, 0.0077233600000000, 0.0321206700000000 ] - [ -0.0045441600000000, -0.0045275100000000, 0.0046057800000000 ] - [ -0.0045275100000000, -0.0045441600000000, 0.0046057800000000 ] - [ -0.0043860100000000, -0.0043860100000000, 0.0041971000000000 ] - [ -0.0045427200000000, -0.0045427200000000, 0.0007766000000000 ] - [ -0.0044434500000000, -0.0044639000000000, 0.0032253500000000 ] - [ -0.0044639000000000, -0.0044434500000000, 0.0032253500000000 ] - [ -0.0045334200000000, -0.0045334200000000, 0.0036154700000000 ] - [ 0.0045597900000000, 0.0042791700000000, -0.0030133500000000 ] - [ 0.0040947200000000, 0.0040947200000000, -0.0023651000000000 ] - [ 0.0055101400000000, 0.0055101400000000, -0.0025481800000000 ] - [ 0.0042791700000000, 0.0045597900000000, -0.0030133500000000 ] - [ 0.0043630500000000, 0.0049427500000000, -0.0047253400000000 ] - [ 0.0052040300000000, 0.0052040300000000, -0.0051726200000000 ] - [ 0.0014013600000000, 0.0014013600000000, -0.0093035700000000 ] - [ 0.0049427500000000, 0.0043630500000000, -0.0047253400000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0116498200000000, -0.0019415500000000, 0.0000000000000000 ] - [ 0.0120634200000000, -0.0019365100000000, 0.0000000000000000 ] - [ -0.0000127000000000, 0.0006461400000000, 0.0000000000000000 ] - [ -0.0000118400000000, 0.0006512600000000, 0.0000000000000000 ] - [ 0.0000597500000000, -0.0004797500000000, 0.0000000000000000 ] - [ 0.0000614000000000, -0.0004800700000000, 0.0000000000000000 ] - [ -0.0000010800000000, 0.0003128000000000, 0.0000000000000000 ] - [ -0.0000005900000000, 0.0003119400000000, 0.0000000000000000 ] - [ -0.0009197700000000, 0.0058166200000000, 0.0000000000000000 ] - [ -0.0000552900000000, -0.0000150200000000, 0.0000000000000000 ] - [ -0.0008953900000000, 0.0058235600000000, 0.0000000000000000 ] - [ -0.0000601300000000, -0.0000087800000000, 0.0000000000000000 ] - [ -0.0000403000000000, 0.0001549200000000, 0.0000000000000000 ] - [ 0.0000703200000000, 0.0000349100000000, 0.0000000000000000 ] - [ -0.0000401200000000, 0.0001521000000000, 0.0000000000000000 ] - [ 0.0000706400000000, 0.0000341600000000, 0.0000000000000000 ] - [ -0.0035709100000000, -0.0022372800000000, 0.0004857000000000 ] - [ -0.0028866800000000, -0.0026908600000000, 0.0001351000000000 ] - [ 0.0006565000000000, -0.0022129300000000, -0.0035356400000000 ] - [ -0.0038104600000000, -0.0037649000000000, -0.0004437700000000 ] - [ -0.0035709100000000, -0.0022372800000000, -0.0004857000000000 ] - [ -0.0028866800000000, -0.0026908600000000, -0.0001351000000000 ] - [ 0.0006565000000000, -0.0022129300000000, 0.0035356400000000 ] - [ -0.0038104600000000, -0.0037649000000000, 0.0004437700000000 ] - [ -0.0029941500000000, 0.0044294400000000, 0.0001903000000000 ] - [ -0.0034613700000000, 0.0037169300000000, 0.0001226400000000 ] - [ -0.0067265000000000, -0.0010503300000000, -0.0014808300000000 ] - [ -0.0030537400000000, 0.0027082100000000, 0.0000994000000000 ] - [ -0.0029941500000000, 0.0044294400000000, -0.0001903000000000 ] - [ -0.0034613700000000, 0.0037169300000000, -0.0001226400000000 ] - [ -0.0067265000000000, -0.0010503300000000, 0.0014808300000000 ] - [ -0.0030537400000000, 0.0027082100000000, -0.0000994000000000 ] - [ -0.0002809500000000, -0.0074968400000000, 0.0015273100000000 ] - [ 0.0034306200000000, -0.0037677800000000, -0.0001078300000000 ] - [ 0.0034745800000000, -0.0020463600000000, -0.0001865200000000 ] - [ 0.0030124900000000, -0.0027565900000000, -0.0001221400000000 ] - [ -0.0002809500000000, -0.0074968400000000, -0.0015273100000000 ] - [ 0.0034306200000000, -0.0037677800000000, 0.0001078300000000 ] - [ 0.0034745800000000, -0.0020463600000000, 0.0001865200000000 ] - [ 0.0030124900000000, -0.0027565900000000, 0.0001221400000000 ] - [ 0.0071959400000000, 0.0043277600000000, 0.0036166700000000 ] - [ 0.0026599000000000, 0.0027126000000000, 0.0004348700000000 ] - [ 0.0029129200000000, 0.0042395200000000, -0.0004881200000000 ] - [ 0.0035903200000000, 0.0037870900000000, -0.0001304400000000 ] - [ 0.0071959400000000, 0.0043277600000000, -0.0036166700000000 ] - [ 0.0026599000000000, 0.0027126000000000, -0.0004348700000000 ] - [ 0.0029129200000000, 0.0042395200000000, 0.0004881200000000 ] - [ 0.0035903200000000, 0.0037870900000000, 0.0001304400000000 ] - [ -0.2215210700000000, -0.1345977500000000, 0.0000000000000000 ] - [ 0.0005954900000000, -0.0001882300000000, 0.0000000000000000 ] - [ 0.0005905500000000, -0.0001878900000000, 0.0000000000000000 ] - [ 0.0001336400000000, -0.0000365700000000, 0.0000000000000000 ] - [ -0.0011439200000000, -0.0003762200000000, 0.0000000000000000 ] - [ -0.0001929400000000, 0.0000629900000000, 0.0000000000000000 ] - [ 0.0002712400000000, 0.0000631400000000, 0.0000000000000000 ] - [ 0.0001123800000000, -0.0000196500000000, 0.0000000000000000 ] - [ -0.0005248300000000, 0.0008501800000000, 0.0000000000000000 ] - [ -0.0005353400000000, -0.0008621200000000, 0.0000000000000000 ] - [ -0.0005253600000000, -0.0008462600000000, 0.0000000000000000 ] - [ -0.0005361400000000, 0.0008583700000000, 0.0000000000000000 ] - [ -0.0001434400000000, -0.0000261900000000, 0.0000000000000000 ] - [ -0.0001416800000000, 0.0000254900000000, 0.0000000000000000 ] - [ -0.0001421300000000, 0.0000272000000000, 0.0000000000000000 ] - [ -0.0001403800000000, -0.0000275300000000, 0.0000000000000000 ] - [ 0.0000932500000000, 0.0009914500000000, -0.0000223000000000 ] - [ 0.0000608700000000, 0.0009966900000000, 0.0000051500000000 ] - [ -0.0000539800000000, -0.0005124500000000, 0.0000032600000000 ] - [ -0.0000558700000000, -0.0005131600000000, -0.0000041700000000 ] - [ 0.0000932500000000, 0.0009914500000000, 0.0000223000000000 ] - [ 0.0000608700000000, 0.0009966900000000, -0.0000051500000000 ] - [ -0.0000539800000000, -0.0005124500000000, -0.0000032600000000 ] - [ -0.0000558700000000, -0.0005131600000000, 0.0000041700000000 ] - [ 0.0067280700000000, -0.0061980700000000, -0.0052315200000000 ] - [ 0.0043212200000000, -0.0040858200000000, -0.0037596100000000 ] - [ 0.0041144200000000, -0.0047988500000000, -0.0038301300000000 ] - [ 0.0048506600000000, -0.0048870600000000, -0.0035503300000000 ] - [ 0.0047448800000000, -0.0046061100000000, -0.0036175500000000 ] - [ 0.0037891900000000, -0.0042596000000000, -0.0034529500000000 ] - [ 0.0045284900000000, -0.0045852200000000, -0.0039035800000000 ] - [ 0.0046097500000000, -0.0046025900000000, -0.0039040500000000 ] - [ -0.0048454200000000, 0.0041604100000000, -0.0039005600000000 ] - [ -0.0041119300000000, 0.0040765300000000, -0.0041758300000000 ] - [ -0.0022181500000000, 0.0027295400000000, -0.0024832500000000 ] - [ -0.0046343100000000, 0.0048640400000000, -0.0039664000000000 ] - [ -0.0044354300000000, 0.0043854800000000, -0.0038298900000000 ] - [ -0.0043488800000000, 0.0043575800000000, -0.0038241900000000 ] - [ -0.0042128700000000, 0.0043498400000000, -0.0041130200000000 ] - [ -0.0051763400000000, 0.0047012000000000, -0.0042813500000000 ] - [ 0.0046788000000000, 0.0055168100000000, 0.0018103100000000 ] - [ 0.0045614500000000, 0.0047467200000000, 0.0037117100000000 ] - [ 0.0044001700000000, 0.0039437000000000, 0.0041137000000000 ] - [ 0.0044448300000000, 0.0042684800000000, 0.0039235600000000 ] - [ 0.0526252500000000, 0.0410287400000000, -0.0335309900000000 ] - [ 0.0045512900000000, 0.0047375800000000, 0.0038132300000000 ] - [ 0.0044278700000000, 0.0036435800000000, 0.0038160200000000 ] - [ 0.0044153600000000, 0.0042427200000000, 0.0038756600000000 ] - [ -0.0045320200000000, -0.0053148600000000, -0.0039116500000000 ] - [ -0.0045457700000000, -0.0047174200000000, -0.0038549100000000 ] - [ 0.0434004600000000, 0.0310977500000000, -0.0399489400000000 ] - [ -0.0044017600000000, -0.0042283500000000, -0.0039040500000000 ] - [ -0.0045583800000000, -0.0050181400000000, -0.0036130200000000 ] - [ -0.0045153800000000, -0.0046911300000000, -0.0038047000000000 ] - [ -0.0042780400000000, -0.0034455500000000, -0.0059159100000000 ] - [ -0.0043994000000000, -0.0042098100000000, -0.0040187800000000 ] - [ 0.0003504200000000, -0.0014690200000000, -0.0010802000000000 ] - [ 0.0000426700000000, -0.0000208700000000, -0.0000246500000000 ] - [ 0.0003452800000000, -0.0014481400000000, 0.0010694800000000 ] - [ 0.0000436700000000, -0.0000221500000000, 0.0000248700000000 ] - [ 0.0003504200000000, -0.0014690200000000, 0.0010802000000000 ] - [ 0.0000426700000000, -0.0000208700000000, 0.0000246500000000 ] - [ 0.0003452800000000, -0.0014481400000000, -0.0010694800000000 ] - [ 0.0000436700000000, -0.0000221500000000, -0.0000248700000000 ] - [ -0.0044354300000000, 0.0043854800000000, 0.0038298900000000 ] - [ -0.0043488800000000, 0.0043575800000000, 0.0038241900000000 ] - [ -0.0042128700000000, 0.0043498400000000, 0.0041130200000000 ] - [ -0.0051763400000000, 0.0047012000000000, 0.0042813500000000 ] - [ -0.0048454200000000, 0.0041604100000000, 0.0039005600000000 ] - [ -0.0041119300000000, 0.0040765300000000, 0.0041758300000000 ] - [ -0.0022181500000000, 0.0027295400000000, 0.0024832500000000 ] - [ -0.0046343100000000, 0.0048640400000000, 0.0039664000000000 ] - [ 0.0047448800000000, -0.0046061100000000, 0.0036175500000000 ] - [ 0.0037891900000000, -0.0042596000000000, 0.0034529500000000 ] - [ 0.0045284900000000, -0.0045852200000000, 0.0039035800000000 ] - [ 0.0046097500000000, -0.0046025900000000, 0.0039040500000000 ] - [ 0.0067280700000000, -0.0061980700000000, 0.0052315200000000 ] - [ 0.0043212200000000, -0.0040858200000000, 0.0037596100000000 ] - [ 0.0041144200000000, -0.0047988500000000, 0.0038301300000000 ] - [ 0.0048506600000000, -0.0048870600000000, 0.0035503300000000 ] - [ -0.0045583800000000, -0.0050181400000000, 0.0036130200000000 ] - [ -0.0045153800000000, -0.0046911300000000, 0.0038047000000000 ] - [ -0.0042780400000000, -0.0034455500000000, 0.0059159100000000 ] - [ -0.0043994000000000, -0.0042098100000000, 0.0040187800000000 ] - [ -0.0045320200000000, -0.0053148600000000, 0.0039116500000000 ] - [ -0.0045457700000000, -0.0047174200000000, 0.0038549100000000 ] - [ 0.0434004600000000, 0.0310977500000000, 0.0399489400000000 ] - [ -0.0044017600000000, -0.0042283500000000, 0.0039040500000000 ] - [ 0.0526252500000000, 0.0410287400000000, 0.0335309900000000 ] - [ 0.0045512900000000, 0.0047375800000000, -0.0038132300000000 ] - [ 0.0044278700000000, 0.0036435800000000, -0.0038160200000000 ] - [ 0.0044153600000000, 0.0042427200000000, -0.0038756600000000 ] - [ 0.0046788000000000, 0.0055168100000000, -0.0018103100000000 ] - [ 0.0045614500000000, 0.0047467200000000, -0.0037117100000000 ] - [ 0.0044001700000000, 0.0039437000000000, -0.0041137000000000 ] - [ 0.0044448300000000, 0.0042684800000000, -0.0039235600000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000488000000000, 0.0000063200000000, -0.0053056800000000 ] - [ 0.0000488000000000, -0.0000063200000000, -0.0053056800000000 ] - [ -0.0000006100000000, 0.0000014500000000, -0.0002562000000000 ] - [ 0.0000006100000000, -0.0000014500000000, -0.0002562000000000 ] - [ 0.0000053000000000, -0.0000039300000000, 0.0012223100000000 ] - [ -0.0000053000000000, 0.0000039300000000, 0.0012223100000000 ] - [ 0.0000006000000000, 0.0000023400000000, 0.0003115100000000 ] - [ -0.0000006000000000, -0.0000023400000000, 0.0003115100000000 ] - [ -0.0000063200000000, 0.0000488000000000, -0.0053056800000000 ] - [ -0.0000014500000000, 0.0000006100000000, -0.0002562000000000 ] - [ 0.0000063200000000, -0.0000488000000000, -0.0053056800000000 ] - [ 0.0000014500000000, -0.0000006100000000, -0.0002562000000000 ] - [ 0.0000039300000000, -0.0000053000000000, 0.0012223100000000 ] - [ -0.0000023400000000, -0.0000006000000000, 0.0003115100000000 ] - [ -0.0000039300000000, 0.0000053000000000, 0.0012223100000000 ] - [ 0.0000023400000000, 0.0000006000000000, 0.0003115100000000 ] - [ -0.0039522100000000, -0.0025703700000000, -0.0000785100000000 ] - [ -0.0027845700000000, -0.0027845700000000, -0.0001033000000000 ] - [ -0.0063196000000000, -0.0063196000000000, 0.0043446200000000 ] - [ -0.0025703700000000, -0.0039522100000000, -0.0000785100000000 ] - [ -0.0025218400000000, -0.0039000600000000, -0.0000839600000000 ] - [ -0.0037015300000000, -0.0037015300000000, -0.0001080800000000 ] - [ -0.0001495000000000, -0.0001495000000000, 0.0043402800000000 ] - [ -0.0039000600000000, -0.0025218400000000, -0.0000839600000000 ] - [ -0.0030675400000000, 0.0041662900000000, -0.0001171900000000 ] - [ -0.0032475100000000, 0.0032475100000000, 0.0000148300000000 ] - [ 0.0050138300000000, -0.0050138300000000, 0.0126017000000000 ] - [ -0.0041662900000000, 0.0030675400000000, -0.0001171900000000 ] - [ -0.0034016700000000, 0.0023037000000000, -0.0001238400000000 ] - [ -0.0032299600000000, 0.0032299600000000, 0.0000122400000000 ] - [ -0.0114170500000000, 0.0114170500000000, 0.0123722600000000 ] - [ -0.0023037000000000, 0.0034016700000000, -0.0001238400000000 ] - [ -0.0050138300000000, 0.0050138300000000, 0.0126017000000000 ] - [ 0.0041662900000000, -0.0030675400000000, -0.0001171900000000 ] - [ 0.0030675400000000, -0.0041662900000000, -0.0001171900000000 ] - [ 0.0032475100000000, -0.0032475100000000, 0.0000148300000000 ] - [ 0.0114170500000000, -0.0114170500000000, 0.0123722600000000 ] - [ 0.0023037000000000, -0.0034016700000000, -0.0001238400000000 ] - [ 0.0034016700000000, -0.0023037000000000, -0.0001238400000000 ] - [ 0.0032299600000000, -0.0032299600000000, 0.0000122400000000 ] - [ 0.0063196000000000, 0.0063196000000000, 0.0043446200000000 ] - [ 0.0025703700000000, 0.0039522100000000, -0.0000785100000000 ] - [ 0.0039522100000000, 0.0025703700000000, -0.0000785100000000 ] - [ 0.0027845700000000, 0.0027845700000000, -0.0001033000000000 ] - [ 0.0001495000000000, 0.0001495000000000, 0.0043402800000000 ] - [ 0.0039000600000000, 0.0025218400000000, -0.0000839600000000 ] - [ 0.0025218400000000, 0.0039000600000000, -0.0000839600000000 ] - [ 0.0037015300000000, 0.0037015300000000, -0.0001080800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3915114900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002955900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002955900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001096900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026421400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003807200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003807200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001330600000000 ] - [ -0.0000012300000000, 0.0000012300000000, -0.0006296400000000 ] - [ -0.0000061500000000, -0.0000061500000000, -0.0006301000000000 ] - [ 0.0000061500000000, 0.0000061500000000, -0.0006301000000000 ] - [ 0.0000012300000000, -0.0000012300000000, -0.0006296400000000 ] - [ -0.0000015400000000, 0.0000015400000000, 0.0011846500000000 ] - [ 0.0000012700000000, 0.0000012700000000, 0.0011846800000000 ] - [ -0.0000012700000000, -0.0000012700000000, 0.0011846800000000 ] - [ 0.0000015400000000, -0.0000015400000000, 0.0011846500000000 ] - [ 0.0022365500000000, -0.0008141300000000, -0.0008436300000000 ] - [ -0.0022365500000000, 0.0008141300000000, -0.0008436300000000 ] - [ 0.0002271500000000, 0.0000702800000000, 0.0000121300000000 ] - [ -0.0002271500000000, -0.0000702800000000, 0.0000121300000000 ] - [ -0.0022407600000000, 0.0008253100000000, -0.0008343200000000 ] - [ 0.0022407600000000, -0.0008253100000000, -0.0008343200000000 ] - [ -0.0002270400000000, -0.0000737400000000, 0.0000139000000000 ] - [ 0.0002270400000000, 0.0000737400000000, 0.0000139000000000 ] - [ 0.0046520400000000, -0.0046520400000000, -0.0027126000000000 ] - [ 0.0040486600000000, -0.0050050000000000, -0.0031581600000000 ] - [ 0.0050050000000000, -0.0040486600000000, -0.0031581600000000 ] - [ 0.0045754400000000, -0.0045754400000000, -0.0034468000000000 ] - [ 0.0031771500000000, -0.0031771500000000, -0.0056448600000000 ] - [ 0.0057393100000000, -0.0042562900000000, -0.0049584000000000 ] - [ 0.0042562900000000, -0.0057393100000000, -0.0049584000000000 ] - [ 0.0043594000000000, -0.0043594000000000, -0.0044165100000000 ] - [ -0.0050050000000000, 0.0040486600000000, -0.0031581600000000 ] - [ -0.0045754400000000, 0.0045754400000000, -0.0034468000000000 ] - [ -0.0046520400000000, 0.0046520400000000, -0.0027126000000000 ] - [ -0.0040486600000000, 0.0050050000000000, -0.0031581600000000 ] - [ -0.0042562900000000, 0.0057393100000000, -0.0049584000000000 ] - [ -0.0043594000000000, 0.0043594000000000, -0.0044165100000000 ] - [ -0.0031771500000000, 0.0031771500000000, -0.0056448600000000 ] - [ -0.0057393100000000, 0.0042562900000000, -0.0049584000000000 ] - [ 0.0048406500000000, 0.0048406500000000, 0.0027440900000000 ] - [ 0.0047452600000000, 0.0045082100000000, 0.0034836300000000 ] - [ 0.0045082100000000, 0.0047452600000000, 0.0034836300000000 ] - [ 0.0045726800000000, 0.0045726800000000, 0.0037266400000000 ] - [ -0.0274606500000000, -0.0274606500000000, 0.0908217900000000 ] - [ 0.0044349800000000, 0.0043909900000000, 0.0042777200000000 ] - [ 0.0043909900000000, 0.0044349800000000, 0.0042777200000000 ] - [ 0.0043782900000000, 0.0043782900000000, 0.0040027000000000 ] - [ -0.0045694100000000, -0.0045243100000000, -0.0034523100000000 ] - [ -0.0045798600000000, -0.0045798600000000, -0.0037261600000000 ] - [ -0.0387893800000000, -0.0387893800000000, 0.0863107000000000 ] - [ -0.0045243100000000, -0.0045694100000000, -0.0034523100000000 ] - [ -0.0044518500000000, -0.0042140200000000, -0.0042432100000000 ] - [ -0.0043841300000000, -0.0043841300000000, -0.0040011500000000 ] - [ -0.0041109200000000, -0.0041109200000000, -0.0050270800000000 ] - [ -0.0042140200000000, -0.0044518500000000, -0.0042432100000000 ] - [ 0.0008141300000000, -0.0022365500000000, -0.0008436300000000 ] - [ -0.0000702800000000, -0.0002271500000000, 0.0000121300000000 ] - [ -0.0008141300000000, 0.0022365500000000, -0.0008436300000000 ] - [ 0.0000702800000000, 0.0002271500000000, 0.0000121300000000 ] - [ -0.0008253100000000, 0.0022407600000000, -0.0008343200000000 ] - [ 0.0000737400000000, 0.0002270400000000, 0.0000139000000000 ] - [ 0.0008253100000000, -0.0022407600000000, -0.0008343200000000 ] - [ -0.0000737400000000, -0.0002270400000000, 0.0000139000000000 ] - [ -0.0047071300000000, 0.0032298500000000, 0.0027751400000000 ] - [ -0.0045961600000000, 0.0045961600000000, 0.0033146500000000 ] - [ -0.0057861100000000, 0.0057861100000000, 0.0020612600000000 ] - [ -0.0032298500000000, 0.0047071300000000, 0.0027751400000000 ] - [ -0.0039577400000000, 0.0049187200000000, 0.0045751300000000 ] - [ -0.0043820300000000, 0.0043820300000000, 0.0042845400000000 ] - [ -0.0043106500000000, 0.0043106500000000, 0.0050304000000000 ] - [ -0.0049187200000000, 0.0039577400000000, 0.0045751300000000 ] - [ 0.0057861100000000, -0.0057861100000000, 0.0020612600000000 ] - [ 0.0032298500000000, -0.0047071300000000, 0.0027751400000000 ] - [ 0.0047071300000000, -0.0032298500000000, 0.0027751400000000 ] - [ 0.0045961600000000, -0.0045961600000000, 0.0033146500000000 ] - [ 0.0043106500000000, -0.0043106500000000, 0.0050304000000000 ] - [ 0.0049187200000000, -0.0039577400000000, 0.0045751300000000 ] - [ 0.0039577400000000, -0.0049187200000000, 0.0045751300000000 ] - [ 0.0043820300000000, -0.0043820300000000, 0.0042845400000000 ] - [ -0.0045082100000000, -0.0047452600000000, 0.0034836300000000 ] - [ -0.0045726800000000, -0.0045726800000000, 0.0037266400000000 ] - [ -0.0048406500000000, -0.0048406500000000, 0.0027440900000000 ] - [ -0.0047452600000000, -0.0045082100000000, 0.0034836300000000 ] - [ -0.0043909900000000, -0.0044349800000000, 0.0042777200000000 ] - [ -0.0043782900000000, -0.0043782900000000, 0.0040027000000000 ] - [ 0.0274606500000000, 0.0274606500000000, 0.0908217900000000 ] - [ -0.0044349800000000, -0.0043909900000000, 0.0042777200000000 ] - [ 0.0387893800000000, 0.0387893800000000, 0.0863107000000000 ] - [ 0.0045243100000000, 0.0045694100000000, -0.0034523100000000 ] - [ 0.0045694100000000, 0.0045243100000000, -0.0034523100000000 ] - [ 0.0045798600000000, 0.0045798600000000, -0.0037261600000000 ] - [ 0.0041109200000000, 0.0041109200000000, -0.0050270800000000 ] - [ 0.0042140200000000, 0.0044518500000000, -0.0042432100000000 ] - [ 0.0044518500000000, 0.0042140200000000, -0.0042432100000000 ] - [ 0.0043841300000000, 0.0043841300000000, -0.0040011500000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0054145800000000, 0.0000988700000000, -0.0000437600000000 ] - [ -0.0023097500000000, 0.0002988800000000, 0.0000031600000000 ] - [ 0.0005350100000000, -0.0000859300000000, -0.0000001700000000 ] - [ -0.0005067000000000, -0.0001202500000000, 0.0000005200000000 ] - [ 0.0054145800000000, 0.0000988700000000, 0.0000437600000000 ] - [ -0.0023097500000000, 0.0002988800000000, -0.0000031600000000 ] - [ 0.0005350100000000, -0.0000859300000000, 0.0000001700000000 ] - [ -0.0005067000000000, -0.0001202500000000, -0.0000005200000000 ] - [ -0.0001728000000000, -0.0010132200000000, 0.0010671500000000 ] - [ -0.0003051700000000, 0.0012439200000000, -0.0011204700000000 ] - [ -0.0003012400000000, 0.0012470500000000, 0.0011207700000000 ] - [ -0.0001808600000000, -0.0010107000000000, -0.0010588200000000 ] - [ -0.0001728000000000, -0.0010132200000000, -0.0010671500000000 ] - [ -0.0003051700000000, 0.0012439200000000, 0.0011204700000000 ] - [ -0.0003012400000000, 0.0012470500000000, -0.0011207700000000 ] - [ -0.0001808600000000, -0.0010107000000000, 0.0010588200000000 ] - [ -0.0004043500000000, -0.0052356900000000, 0.0000000000000000 ] - [ -0.0049543800000000, -0.0027761800000000, 0.0000000000000000 ] - [ 0.0077092000000000, 0.0005399000000000, 0.0000000000000000 ] - [ -0.0075127800000000, -0.0041880400000000, 0.0000000000000000 ] - [ -0.0028750600000000, -0.0034489500000000, 0.0000000000000000 ] - [ -0.0039161300000000, -0.0033319400000000, 0.0000000000000000 ] - [ -0.0017183200000000, -0.0020871700000000, 0.0000000000000000 ] - [ -0.0049778800000000, -0.0041423700000000, 0.0000000000000000 ] - [ -0.0048082600000000, 0.0019660800000000, 0.0000000000000000 ] - [ -0.0026716600000000, 0.0042423300000000, 0.0000000000000000 ] - [ -0.0091723300000000, 0.0053907700000000, 0.0000000000000000 ] - [ 0.0047188100000000, -0.0048506800000000, 0.0000000000000000 ] - [ -0.0036905400000000, 0.0030636500000000, 0.0000000000000000 ] - [ -0.0024656100000000, 0.0028794700000000, 0.0000000000000000 ] - [ -0.0045423100000000, 0.0044073900000000, 0.0000000000000000 ] - [ -0.0017163400000000, 0.0026611200000000, 0.0000000000000000 ] - [ 0.0122894200000000, -0.0108556600000000, 0.0000000000000000 ] - [ -0.0026794500000000, -0.0011149100000000, 0.0000000000000000 ] - [ 0.0038047900000000, -0.0022404500000000, 0.0000000000000000 ] - [ 0.0016716800000000, -0.0044978500000000, 0.0000000000000000 ] - [ 0.0047819300000000, -0.0038136200000000, 0.0000000000000000 ] - [ 0.0019300500000000, -0.0020711700000000, 0.0000000000000000 ] - [ 0.0040133400000000, -0.0035982600000000, 0.0000000000000000 ] - [ 0.0027800500000000, -0.0034083800000000, 0.0000000000000000 ] - [ -0.0010651900000000, 0.0022781100000000, 0.0000000000000000 ] - [ 0.0139443600000000, 0.0073807800000000, 0.0000000000000000 ] - [ 0.0015304100000000, 0.0036964700000000, 0.0000000000000000 ] - [ 0.0060494200000000, 0.0012313200000000, 0.0000000000000000 ] - [ 0.0014964300000000, 0.0023311500000000, 0.0000000000000000 ] - [ 0.0047417400000000, 0.0043951500000000, 0.0000000000000000 ] - [ 0.0025652300000000, 0.0031449800000000, 0.0000000000000000 ] - [ 0.0035951300000000, 0.0030204600000000, 0.0000000000000000 ] - [ 0.0000794300000000, -0.0014615100000000, 0.0022444200000000 ] - [ 0.0000751100000000, -0.0014557200000000, -0.0022328400000000 ] - [ -0.0000555800000000, -0.0000207700000000, 0.0002275100000000 ] - [ -0.0000547900000000, -0.0000225300000000, -0.0002274300000000 ] - [ 0.0000794300000000, -0.0014615100000000, -0.0022444200000000 ] - [ 0.0000751100000000, -0.0014557200000000, 0.0022328400000000 ] - [ -0.0000555800000000, -0.0000207700000000, -0.0002275100000000 ] - [ -0.0000547900000000, -0.0000225300000000, 0.0002274300000000 ] - [ 0.0003437000000000, -0.0009937300000000, 0.0008203200000000 ] - [ 0.0000446700000000, 0.0005130400000000, -0.0000704600000000 ] - [ 0.0003520800000000, -0.0009942000000000, -0.0008195200000000 ] - [ 0.0000430700000000, 0.0005123900000000, 0.0000733200000000 ] - [ 0.0003437000000000, -0.0009937300000000, -0.0008203200000000 ] - [ 0.0000446700000000, 0.0005130400000000, 0.0000704600000000 ] - [ 0.0003520800000000, -0.0009942000000000, 0.0008195200000000 ] - [ 0.0000430700000000, 0.0005123900000000, -0.0000733200000000 ] - [ -0.0769961100000000, -0.0000078500000000, 0.0000000000000000 ] - [ 0.0030458500000000, -0.0002868800000000, 0.0000000000000000 ] - [ -0.0013113100000000, 0.0002867900000000, 0.0000000000000000 ] - [ 0.0013950900000000, 0.0000000900000000, 0.0000000000000000 ] - [ -0.0010357400000000, 0.0000001300000000, 0.0000000000000000 ] - [ 0.0013154300000000, -0.0004155200000000, 0.0000000000000000 ] - [ -0.0002651700000000, 0.0004155200000000, 0.0000000000000000 ] - [ 0.0004593900000000, 0.0000000500000000, 0.0000000000000000 ] - [ 0.0001533600000000, 0.0016064000000000, -0.0075241400000000 ] - [ 0.0060512300000000, -0.0051384600000000, -0.0035252000000000 ] - [ 0.0032856000000000, -0.0061885200000000, -0.0054594000000000 ] - [ 0.0053759600000000, -0.0043348100000000, -0.0034704200000000 ] - [ 0.0037446700000000, -0.0041812100000000, -0.0040364200000000 ] - [ 0.0052831000000000, -0.0048523600000000, -0.0038286700000000 ] - [ 0.0035025400000000, -0.0039644700000000, -0.0049260400000000 ] - [ 0.0049457000000000, -0.0044458100000000, -0.0036057200000000 ] - [ -0.0035804700000000, 0.0046270800000000, -0.0042608700000000 ] - [ -0.0056727300000000, 0.0027695600000000, -0.0022743700000000 ] - [ -0.0029080400000000, 0.0038143900000000, -0.0042061200000000 ] - [ -0.0087361700000000, 0.0105996100000000, -0.0002093900000000 ] - [ -0.0040160700000000, 0.0045149700000000, -0.0041212100000000 ] - [ -0.0054530600000000, 0.0049934800000000, -0.0028038200000000 ] - [ -0.0036773600000000, 0.0041065700000000, -0.0038986700000000 ] - [ -0.0052092600000000, 0.0047843500000000, -0.0036951400000000 ] - [ 0.0077777600000000, 0.0040503300000000, 0.0059468800000000 ] - [ 0.0140891900000000, 0.0003835100000000, -0.0032448400000000 ] - [ 0.0047231800000000, 0.0043473700000000, 0.0040780500000000 ] - [ 0.0043427000000000, 0.0050663500000000, 0.0034931300000000 ] - [ 0.0057533700000000, 0.0057720900000000, 0.0020279100000000 ] - [ 0.0034694900000000, 0.0038418200000000, 0.0046739100000000 ] - [ 0.0047127300000000, 0.0044616700000000, 0.0035810200000000 ] - [ 0.0042911500000000, 0.0046740400000000, 0.0040244400000000 ] - [ -0.0046220800000000, -0.0038916100000000, -0.0042357100000000 ] - [ -0.0042332100000000, -0.0046140700000000, -0.0036507600000000 ] - [ 0.0051966700000000, -0.0086329700000000, -0.0110587200000000 ] - [ -0.0012048200000000, -0.0048958100000000, -0.0018104800000000 ] - [ -0.0046714500000000, -0.0042866800000000, -0.0037028000000000 ] - [ -0.0042451100000000, -0.0044965300000000, -0.0041473500000000 ] - [ -0.0055043900000000, -0.0051193200000000, -0.0030505200000000 ] - [ -0.0032036600000000, -0.0031909400000000, -0.0056958700000000 ] - [ 0.0024586100000000, 0.0075427200000000, 0.0000000000000000 ] - [ 0.0024706300000000, -0.0019786400000000, 0.0000000000000000 ] - [ 0.0024273200000000, -0.0019670100000000, 0.0000000000000000 ] - [ 0.0024399700000000, 0.0074437100000000, 0.0000000000000000 ] - [ -0.0000974100000000, 0.0005043700000000, 0.0000000000000000 ] - [ -0.0000920100000000, -0.0004205100000000, 0.0000000000000000 ] - [ -0.0000969100000000, -0.0004211500000000, 0.0000000000000000 ] - [ -0.0000915800000000, 0.0005052100000000, 0.0000000000000000 ] - [ -0.0035804700000000, 0.0046270800000000, 0.0042608700000000 ] - [ -0.0056727300000000, 0.0027695600000000, 0.0022743700000000 ] - [ -0.0029080400000000, 0.0038143900000000, 0.0042061200000000 ] - [ -0.0087361700000000, 0.0105996100000000, 0.0002093900000000 ] - [ -0.0040160700000000, 0.0045149700000000, 0.0041212100000000 ] - [ -0.0054530600000000, 0.0049934800000000, 0.0028038200000000 ] - [ -0.0036773600000000, 0.0041065700000000, 0.0038986700000000 ] - [ -0.0052092600000000, 0.0047843500000000, 0.0036951400000000 ] - [ 0.0001533600000000, 0.0016064000000000, 0.0075241400000000 ] - [ 0.0060512300000000, -0.0051384600000000, 0.0035252000000000 ] - [ 0.0032856000000000, -0.0061885200000000, 0.0054594000000000 ] - [ 0.0053759600000000, -0.0043348100000000, 0.0034704200000000 ] - [ 0.0037446700000000, -0.0041812100000000, 0.0040364200000000 ] - [ 0.0052831000000000, -0.0048523600000000, 0.0038286700000000 ] - [ 0.0035025400000000, -0.0039644700000000, 0.0049260400000000 ] - [ 0.0049457000000000, -0.0044458100000000, 0.0036057200000000 ] - [ -0.0046220800000000, -0.0038916100000000, 0.0042357100000000 ] - [ -0.0042332100000000, -0.0046140700000000, 0.0036507600000000 ] - [ 0.0051966700000000, -0.0086329700000000, 0.0110587200000000 ] - [ -0.0012048200000000, -0.0048958100000000, 0.0018104800000000 ] - [ -0.0046714500000000, -0.0042866800000000, 0.0037028000000000 ] - [ -0.0042451100000000, -0.0044965300000000, 0.0041473500000000 ] - [ -0.0055043900000000, -0.0051193200000000, 0.0030505200000000 ] - [ -0.0032036600000000, -0.0031909400000000, 0.0056958700000000 ] - [ 0.0077777600000000, 0.0040503300000000, -0.0059468800000000 ] - [ 0.0140891900000000, 0.0003835100000000, 0.0032448400000000 ] - [ 0.0047231800000000, 0.0043473700000000, -0.0040780500000000 ] - [ 0.0043427000000000, 0.0050663500000000, -0.0034931300000000 ] - [ 0.0057533700000000, 0.0057720900000000, -0.0020279100000000 ] - [ 0.0034694900000000, 0.0038418200000000, -0.0046739100000000 ] - [ 0.0047127300000000, 0.0044616700000000, -0.0035810200000000 ] - [ 0.0042911500000000, 0.0046740400000000, -0.0040244400000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0059949200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000577300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000577300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000021700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0057037100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000602300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000602300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000043900000000 ] - [ 0.0006975600000000, 0.0004867800000000, -0.0002095600000000 ] - [ -0.0004867800000000, 0.0006975600000000, -0.0002095600000000 ] - [ 0.0004867800000000, -0.0006975600000000, -0.0002095600000000 ] - [ -0.0006975600000000, -0.0004867800000000, -0.0002095600000000 ] - [ -0.0006999800000000, -0.0004870100000000, -0.0002034100000000 ] - [ 0.0004870100000000, -0.0006999800000000, -0.0002034100000000 ] - [ -0.0004870100000000, 0.0006999800000000, -0.0002034100000000 ] - [ 0.0006999800000000, 0.0004870100000000, -0.0002034100000000 ] - [ -0.0032381500000000, -0.0032344200000000, 0.0022384500000000 ] - [ -0.0032388500000000, -0.0032357100000000, 0.0003180500000000 ] - [ -0.0032168000000000, -0.0032473200000000, 0.0105744400000000 ] - [ -0.0032403200000000, -0.0032369300000000, 0.0005467500000000 ] - [ -0.0032376300000000, -0.0032414700000000, -0.0013098200000000 ] - [ -0.0032368700000000, -0.0032382000000000, -0.0002994400000000 ] - [ -0.0032435600000000, -0.0032245100000000, -0.0023568200000000 ] - [ -0.0032365900000000, -0.0032370200000000, -0.0008716600000000 ] - [ -0.0032357100000000, 0.0032388500000000, 0.0003180500000000 ] - [ -0.0032369300000000, 0.0032403200000000, 0.0005467500000000 ] - [ -0.0032344200000000, 0.0032381500000000, 0.0022384500000000 ] - [ -0.0032473200000000, 0.0032168000000000, 0.0105744400000000 ] - [ -0.0032382000000000, 0.0032368700000000, -0.0002994400000000 ] - [ -0.0032370200000000, 0.0032365900000000, -0.0008716600000000 ] - [ -0.0032414700000000, 0.0032376300000000, -0.0013098200000000 ] - [ -0.0032245100000000, 0.0032435600000000, -0.0023568200000000 ] - [ 0.0032473200000000, -0.0032168000000000, 0.0105744400000000 ] - [ 0.0032344200000000, -0.0032381500000000, 0.0022384500000000 ] - [ 0.0032369300000000, -0.0032403200000000, 0.0005467500000000 ] - [ 0.0032357100000000, -0.0032388500000000, 0.0003180500000000 ] - [ 0.0032245100000000, -0.0032435600000000, -0.0023568200000000 ] - [ 0.0032414700000000, -0.0032376300000000, -0.0013098200000000 ] - [ 0.0032370200000000, -0.0032365900000000, -0.0008716600000000 ] - [ 0.0032382000000000, -0.0032368700000000, -0.0002994400000000 ] - [ 0.0032403200000000, 0.0032369300000000, 0.0005467500000000 ] - [ 0.0032168000000000, 0.0032473200000000, 0.0105744400000000 ] - [ 0.0032388500000000, 0.0032357100000000, 0.0003180500000000 ] - [ 0.0032381500000000, 0.0032344200000000, 0.0022384500000000 ] - [ 0.0032365900000000, 0.0032370200000000, -0.0008716600000000 ] - [ 0.0032435600000000, 0.0032245100000000, -0.0023568200000000 ] - [ 0.0032368700000000, 0.0032382000000000, -0.0002994400000000 ] - [ 0.0032376300000000, 0.0032414700000000, -0.0013098200000000 ] - [ -0.0000146600000000, 0.0010739400000000, -0.0008418500000000 ] - [ 0.0000146600000000, -0.0010739400000000, -0.0008418500000000 ] - [ 0.0000038200000000, 0.0000246300000000, 0.0000113800000000 ] - [ -0.0000038200000000, -0.0000246300000000, 0.0000113800000000 ] - [ 0.0000127300000000, -0.0010760900000000, -0.0008364400000000 ] - [ -0.0000127300000000, 0.0010760900000000, -0.0008364400000000 ] - [ -0.0000038900000000, -0.0000250700000000, 0.0000122600000000 ] - [ 0.0000038900000000, 0.0000250700000000, 0.0000122600000000 ] - [ -0.0010739400000000, -0.0000146600000000, -0.0008418500000000 ] - [ -0.0000246300000000, 0.0000038200000000, 0.0000113800000000 ] - [ 0.0010739400000000, 0.0000146600000000, -0.0008418500000000 ] - [ 0.0000246300000000, -0.0000038200000000, 0.0000113800000000 ] - [ 0.0010760900000000, 0.0000127300000000, -0.0008364400000000 ] - [ 0.0000250700000000, -0.0000038900000000, 0.0000122600000000 ] - [ -0.0010760900000000, -0.0000127300000000, -0.0008364400000000 ] - [ -0.0000250700000000, 0.0000038900000000, 0.0000122600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0410964700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001462200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001462200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001005400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0058058000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003657500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003657500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001020200000000 ] - [ 0.0018011700000000, -0.0121872000000000, -0.0029876600000000 ] - [ 0.0046309700000000, -0.0044870700000000, -0.0042294900000000 ] - [ 0.0039978200000000, -0.0047322900000000, -0.0047190000000000 ] - [ 0.0045195100000000, -0.0044581400000000, -0.0040030600000000 ] - [ 0.0048317200000000, -0.0037853900000000, -0.0027306000000000 ] - [ 0.0043680600000000, -0.0044062000000000, -0.0035694800000000 ] - [ 0.0051555000000000, -0.0049615300000000, -0.0026022600000000 ] - [ 0.0044093600000000, -0.0044995900000000, -0.0037005800000000 ] - [ -0.0045195100000000, 0.0044581400000000, -0.0040030600000000 ] - [ -0.0039978200000000, 0.0047322900000000, -0.0047190000000000 ] - [ -0.0046309700000000, 0.0044870700000000, -0.0042294900000000 ] - [ -0.0018011700000000, 0.0121872000000000, -0.0029876600000000 ] - [ -0.0044093600000000, 0.0044995900000000, -0.0037005800000000 ] - [ -0.0051555000000000, 0.0049615300000000, -0.0026022600000000 ] - [ -0.0043680600000000, 0.0044062000000000, -0.0035694800000000 ] - [ -0.0048317200000000, 0.0037853900000000, -0.0027306000000000 ] - [ 0.0042176900000000, 0.0049661100000000, 0.0029964200000000 ] - [ -0.0032590000000000, 0.0071765600000000, 0.0047126400000000 ] - [ 0.0045020500000000, 0.0044411600000000, 0.0037224800000000 ] - [ 0.0044705500000000, 0.0043284100000000, 0.0034971600000000 ] - [ 0.0039971100000000, 0.0038008400000000, 0.0051312800000000 ] - [ 0.0051530100000000, 0.0041309000000000, 0.0049982900000000 ] - [ 0.0044597100000000, 0.0045489300000000, 0.0040290600000000 ] - [ 0.0045509300000000, 0.0045892600000000, 0.0041611800000000 ] - [ -0.0044870700000000, -0.0046309700000000, -0.0042294900000000 ] - [ -0.0044581400000000, -0.0045195100000000, -0.0040030600000000 ] - [ -0.0121872000000000, -0.0018011700000000, -0.0029876600000000 ] - [ -0.0047322900000000, -0.0039978200000000, -0.0047190000000000 ] - [ -0.0044062000000000, -0.0043680600000000, -0.0035694800000000 ] - [ -0.0044995900000000, -0.0044093600000000, -0.0037005800000000 ] - [ -0.0037853900000000, -0.0048317200000000, -0.0027306000000000 ] - [ -0.0049615300000000, -0.0051555000000000, -0.0026022600000000 ] - [ -0.0000047800000000, -0.0000149400000000, -0.0004062400000000 ] - [ 0.0000149400000000, -0.0000047800000000, -0.0004062400000000 ] - [ -0.0000149400000000, 0.0000047800000000, -0.0004062400000000 ] - [ 0.0000047800000000, 0.0000149400000000, -0.0004062400000000 ] - [ 0.0000023200000000, 0.0000018800000000, 0.0005041200000000 ] - [ -0.0000018800000000, 0.0000023200000000, 0.0005041200000000 ] - [ 0.0000018800000000, -0.0000023200000000, 0.0005041200000000 ] - [ -0.0000023200000000, -0.0000018800000000, 0.0005041200000000 ] - [ -0.0044411600000000, 0.0045020500000000, 0.0037224800000000 ] - [ -0.0049661100000000, 0.0042176900000000, 0.0029964200000000 ] - [ -0.0043284100000000, 0.0044705500000000, 0.0034971600000000 ] - [ -0.0071765600000000, -0.0032590000000000, 0.0047126400000000 ] - [ -0.0045489300000000, 0.0044597100000000, 0.0040290600000000 ] - [ -0.0038008400000000, 0.0039971100000000, 0.0051312800000000 ] - [ -0.0045892600000000, 0.0045509300000000, 0.0041611800000000 ] - [ -0.0041309000000000, 0.0051530100000000, 0.0049982900000000 ] - [ 0.0071765600000000, 0.0032590000000000, 0.0047126400000000 ] - [ 0.0043284100000000, -0.0044705500000000, 0.0034971600000000 ] - [ 0.0049661100000000, -0.0042176900000000, 0.0029964200000000 ] - [ 0.0044411600000000, -0.0045020500000000, 0.0037224800000000 ] - [ 0.0041309000000000, -0.0051530100000000, 0.0049982900000000 ] - [ 0.0045892600000000, -0.0045509300000000, 0.0041611800000000 ] - [ 0.0038008400000000, -0.0039971100000000, 0.0051312800000000 ] - [ 0.0045489300000000, -0.0044597100000000, 0.0040290600000000 ] - [ -0.0044705500000000, -0.0043284100000000, 0.0034971600000000 ] - [ -0.0045020500000000, -0.0044411600000000, 0.0037224800000000 ] - [ 0.0032590000000000, -0.0071765600000000, 0.0047126400000000 ] - [ -0.0042176900000000, -0.0049661100000000, 0.0029964200000000 ] - [ -0.0045509300000000, -0.0045892600000000, 0.0041611800000000 ] - [ -0.0044597100000000, -0.0045489300000000, 0.0040290600000000 ] - [ -0.0051530100000000, -0.0041309000000000, 0.0049982900000000 ] - [ -0.0039971100000000, -0.0038008400000000, 0.0051312800000000 ] - [ 0.0047322900000000, 0.0039978200000000, -0.0047190000000000 ] - [ 0.0121872000000000, 0.0018011700000000, -0.0029876600000000 ] - [ 0.0044581400000000, 0.0045195100000000, -0.0040030600000000 ] - [ 0.0044870700000000, 0.0046309700000000, -0.0042294900000000 ] - [ 0.0049615300000000, 0.0051555000000000, -0.0026022600000000 ] - [ 0.0037853900000000, 0.0048317200000000, -0.0027306000000000 ] - [ 0.0044995900000000, 0.0044093600000000, -0.0037005800000000 ] - [ 0.0044062000000000, 0.0043680600000000, -0.0035694800000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0030469500000000, -0.0009204800000000, -0.0007470900000000 ] - [ -0.0015097100000000, 0.0002211100000000, 0.0002916500000000 ] - [ 0.0010169200000000, 0.0023103600000000, 0.0008378800000000 ] - [ -0.0005916600000000, -0.0002584400000000, 0.0000962000000000 ] - [ 0.0013189300000000, -0.0001945000000000, 0.0000061800000000 ] - [ -0.0010294800000000, 0.0002331800000000, -0.0003254600000000 ] - [ 0.0004843500000000, 0.0002140000000000, -0.0003149200000000 ] - [ -0.0004390500000000, -0.0001281100000000, -0.0001635900000000 ] - [ -0.0004017600000000, -0.0022198300000000, 0.0047877000000000 ] - [ -0.0022887600000000, -0.0002964000000000, 0.0000576000000000 ] - [ 0.0001739200000000, 0.0008065500000000, 0.0001876900000000 ] - [ -0.0001777700000000, -0.0000305400000000, 0.0000591800000000 ] - [ 0.0004220100000000, -0.0005523700000000, -0.0017908100000000 ] - [ -0.0006280800000000, 0.0002587700000000, 0.0004154700000000 ] - [ -0.0000016600000000, 0.0005266800000000, -0.0003081900000000 ] - [ -0.0001089600000000, -0.0001322400000000, -0.0000658800000000 ] - [ 0.0059451000000000, -0.0065518000000000, 0.0008362900000000 ] - [ -0.0054494100000000, -0.0032316100000000, -0.0000074500000000 ] - [ -0.0005713600000000, -0.0022819500000000, 0.0000879400000000 ] - [ -0.0043645000000000, -0.0033278300000000, -0.0000525500000000 ] - [ 0.0010032800000000, -0.0029367400000000, -0.0026755000000000 ] - [ -0.0047443300000000, -0.0035726300000000, 0.0001931800000000 ] - [ -0.0019858900000000, -0.0027663600000000, 0.0000912200000000 ] - [ -0.0042548300000000, -0.0035657600000000, 0.0001354900000000 ] - [ -0.0048285500000000, -0.0000522100000000, -0.0001983200000000 ] - [ -0.0039168100000000, 0.0052618500000000, 0.0010339800000000 ] - [ -0.0052331500000000, 0.0056631200000000, -0.0003833400000000 ] - [ -0.0033770400000000, 0.0015899000000000, 0.0000776000000000 ] - [ -0.0030279000000000, 0.0026031100000000, 0.0004631700000000 ] - [ -0.0061313500000000, 0.0056248500000000, -0.0030851000000000 ] - [ -0.0038674400000000, 0.0039241000000000, 0.0007181400000000 ] - [ -0.0029506500000000, 0.0027899800000000, -0.0001174800000000 ] - [ 0.0226209200000000, -0.0134952400000000, 0.0121660200000000 ] - [ 0.0003552900000000, -0.0035663900000000, -0.0000623000000000 ] - [ 0.0039717700000000, -0.0034329500000000, -0.0000504200000000 ] - [ 0.0024777600000000, -0.0029645600000000, 0.0000924100000000 ] - [ 0.0053826000000000, -0.0041501700000000, -0.0000572900000000 ] - [ 0.0019360500000000, -0.0030425000000000, 0.0000346900000000 ] - [ 0.0041982300000000, -0.0029026400000000, 0.0000195100000000 ] - [ 0.0023747700000000, -0.0028008900000000, -0.0000550900000000 ] - [ -0.0014599400000000, 0.0036529400000000, -0.0004627300000000 ] - [ 0.0098552200000000, 0.0008274600000000, -0.0004031200000000 ] - [ 0.0027754900000000, 0.0033072600000000, -0.0000965600000000 ] - [ 0.0036952300000000, 0.0034366600000000, 0.0001059000000000 ] - [ 0.0023053800000000, 0.0029873100000000, 0.0005912200000000 ] - [ 0.0031327300000000, 0.0007840700000000, -0.0020681200000000 ] - [ 0.0029378300000000, 0.0033340200000000, 0.0001189800000000 ] - [ 0.0034442600000000, 0.0039316300000000, -0.0001263800000000 ] - [ 0.0022555300000000, -0.0017320400000000, 0.0001719100000000 ] - [ -0.0001542400000000, -0.0003194300000000, -0.0004317000000000 ] - [ -0.0003684000000000, 0.0003891800000000, 0.0005217600000000 ] - [ 0.0003700500000000, -0.0004061600000000, 0.0000973700000000 ] - [ 0.0002660900000000, -0.0001292300000000, -0.0013086800000000 ] - [ -0.0006917200000000, -0.0001020000000000, 0.0012441200000000 ] - [ 0.0000464800000000, 0.0002236500000000, -0.0002209500000000 ] - [ 0.0001302300000000, -0.0001226500000000, -0.0001193500000000 ] - [ 0.0478940000000000, -0.0356111600000000, 0.0325621800000000 ] - [ 0.0000754300000000, 0.0008378600000000, 0.0000445000000000 ] - [ -0.0000514800000000, -0.0002545000000000, 0.0000890600000000 ] - [ -0.0000658600000000, 0.0002381500000000, 0.0001001700000000 ] - [ 0.0001903400000000, -0.0010237100000000, -0.0003759200000000 ] - [ 0.0000815600000000, 0.0005372700000000, -0.0002668500000000 ] - [ -0.0000791800000000, -0.0002689500000000, -0.0000283900000000 ] - [ -0.0000361600000000, 0.0002118800000000, -0.0000939000000000 ] - [ -0.0042628100000000, 0.0041575600000000, -0.0027104700000000 ] - [ 0.0015731300000000, -0.0005894200000000, 0.0001521300000000 ] - [ -0.0011872400000000, 0.0004134400000000, -0.0004829700000000 ] - [ 0.0008982100000000, 0.0001345000000000, 0.0000390200000000 ] - [ -0.0007327400000000, 0.0006411300000000, 0.0003520600000000 ] - [ 0.0008031600000000, -0.0001940100000000, -0.0001102900000000 ] - [ -0.0009767900000000, -0.0012936600000000, 0.0006783200000000 ] - [ 0.0004655500000000, 0.0000185400000000, -0.0000706600000000 ] - [ -0.0878063600000000, 0.0493979800000000, -0.0716415300000000 ] - [ 0.0057602400000000, -0.0046217800000000, -0.0037094400000000 ] - [ 0.0040288300000000, -0.0046241500000000, -0.0041497700000000 ] - [ 0.0048451500000000, -0.0045945600000000, -0.0037924600000000 ] - [ 0.0037248700000000, -0.0041001100000000, -0.0037521300000000 ] - [ 0.0052109000000000, -0.0047264400000000, -0.0035283500000000 ] - [ 0.0041500000000000, -0.0047272200000000, -0.0038528500000000 ] - [ 0.0048447800000000, -0.0045901900000000, -0.0036596700000000 ] - [ -0.0030970100000000, 0.0048632300000000, -0.0041029700000000 ] - [ -0.0007048800000000, -0.0031805500000000, -0.0001482600000000 ] - [ -0.0038609700000000, 0.0039603100000000, -0.0039465500000000 ] - [ -0.0048463200000000, 0.0048621600000000, -0.0038768600000000 ] - [ -0.0042499200000000, 0.0046301700000000, -0.0039201200000000 ] - [ -0.0051969400000000, 0.0052190600000000, -0.0017157900000000 ] - [ -0.0041109500000000, 0.0042566800000000, -0.0039190900000000 ] - [ -0.0048133800000000, 0.0046274500000000, -0.0037105200000000 ] - [ 0.0075826700000000, 0.0041187200000000, 0.0063418700000000 ] - [ 0.0075593300000000, 0.0084739300000000, -0.0005101900000000 ] - [ 0.0044176200000000, 0.0045612300000000, 0.0042409200000000 ] - [ 0.0044204700000000, 0.0041683600000000, 0.0038309000000000 ] - [ 0.0047845100000000, 0.0045989600000000, 0.0029241800000000 ] - [ 0.0047898500000000, 0.0049033000000000, 0.0040596800000000 ] - [ 0.0046413000000000, 0.0045403800000000, 0.0034933500000000 ] - [ 0.0046426100000000, 0.0040899200000000, 0.0037654400000000 ] - [ -0.0053404800000000, -0.0030982100000000, -0.0042806600000000 ] - [ -0.0038885200000000, -0.0046074700000000, -0.0039103800000000 ] - [ -0.0053358600000000, -0.0065071700000000, -0.0045286800000000 ] - [ -0.0038880200000000, -0.0042089700000000, -0.0039893300000000 ] - [ -0.0051914900000000, -0.0046863000000000, -0.0034072100000000 ] - [ -0.0034606500000000, -0.0044165700000000, -0.0035333600000000 ] - [ -0.0051918000000000, -0.0047032100000000, -0.0032355700000000 ] - [ -0.0034674800000000, -0.0039059900000000, -0.0050254600000000 ] - [ 0.0096747300000000, 0.0061342700000000, 0.0077600100000000 ] - [ 0.0032804600000000, -0.0017020700000000, 0.0002519200000000 ] - [ -0.0001413200000000, -0.0006644400000000, 0.0000078700000000 ] - [ 0.0002468600000000, 0.0001455600000000, -0.0000226400000000 ] - [ -0.0010213800000000, 0.0003015300000000, -0.0006878100000000 ] - [ 0.0012804000000000, 0.0005168500000000, 0.0004842700000000 ] - [ -0.0001902600000000, -0.0003741700000000, -0.0000721600000000 ] - [ 0.0002351100000000, 0.0000335400000000, 0.0000199800000000 ] - [ -0.0029464600000000, 0.0049514300000000, 0.0047041400000000 ] - [ -0.0052193200000000, 0.0032589500000000, 0.0029044100000000 ] - [ -0.0039327800000000, 0.0040447400000000, 0.0041569600000000 ] - [ -0.0048862400000000, 0.0049513600000000, 0.0037088200000000 ] - [ -0.0031124300000000, 0.0049037700000000, 0.0031227900000000 ] - [ -0.0048755100000000, -0.0027239800000000, 0.0184785000000000 ] - [ -0.0039247200000000, 0.0040575600000000, 0.0036183600000000 ] - [ -0.0046822000000000, 0.0049009100000000, 0.0039676800000000 ] - [ -0.0007584900000000, -0.0017023600000000, 0.0063688500000000 ] - [ 0.0056199800000000, -0.0045696400000000, 0.0038353800000000 ] - [ 0.0040941500000000, -0.0045737300000000, 0.0040470700000000 ] - [ 0.0047947300000000, -0.0045558100000000, 0.0038065700000000 ] - [ -0.0002024200000000, -0.0004844900000000, 0.0038219100000000 ] - [ 0.0053082600000000, -0.0047445400000000, 0.0035145700000000 ] - [ 0.0040634000000000, -0.0047443400000000, 0.0039580400000000 ] - [ 0.0048641000000000, -0.0045997400000000, 0.0036431800000000 ] - [ -0.0050697300000000, -0.0041257600000000, 0.0037906000000000 ] - [ -0.0038721300000000, -0.0045599000000000, 0.0038080900000000 ] - [ -0.0050586100000000, -0.0085258800000000, 0.0062031700000000 ] - [ -0.0038729200000000, -0.0041693000000000, 0.0040579100000000 ] - [ -0.0058273400000000, -0.0045972600000000, 0.0036166800000000 ] - [ -0.0038079800000000, -0.0045404200000000, 0.0037851100000000 ] - [ -0.0058302000000000, -0.0048994700000000, 0.0028402700000000 ] - [ -0.0038117300000000, -0.0040927200000000, 0.0044304900000000 ] - [ 0.0067872800000000, 0.0030875500000000, -0.0047146900000000 ] - [ 0.0067643000000000, 0.0064925200000000, -0.0031741500000000 ] - [ 0.0044767000000000, 0.0046089600000000, -0.0041670700000000 ] - [ 0.0044788000000000, 0.0042090200000000, -0.0039931700000000 ] - [ 0.0045930300000000, 0.0046859300000000, -0.0034171200000000 ] - [ 0.0045981500000000, 0.0047062700000000, -0.0036635500000000 ] - [ 0.0044754600000000, 0.0044161600000000, -0.0038169400000000 ] - [ 0.0044780700000000, 0.0039001200000000, -0.0035134800000000 ]- atom: 73 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0030791900000000, 0.0008755800000000, 0.0007265100000000 ] - [ 0.0015079500000000, -0.0002189900000000, -0.0002898500000000 ] - [ -0.0010116600000000, -0.0023058600000000, -0.0008391700000000 ] - [ 0.0005895500000000, 0.0002558300000000, -0.0000955400000000 ] - [ -0.0013217000000000, 0.0001896900000000, -0.0000023600000000 ] - [ 0.0010306300000000, -0.0002323200000000, 0.0003245300000000 ] - [ -0.0004855700000000, -0.0002101900000000, 0.0003166600000000 ] - [ 0.0004389300000000, 0.0001272400000000, 0.0001627700000000 ] - [ 0.0005572700000000, 0.0022785800000000, -0.0048798800000000 ] - [ 0.0022639400000000, 0.0002929200000000, -0.0000470000000000 ] - [ -0.0001725100000000, -0.0008061300000000, -0.0001877400000000 ] - [ 0.0001760200000000, 0.0000324300000000, -0.0000592500000000 ] - [ -0.0004120500000000, 0.0005494300000000, 0.0017889600000000 ] - [ 0.0006269200000000, -0.0002665700000000, -0.0004260600000000 ] - [ 0.0000026700000000, -0.0005232200000000, 0.0003073100000000 ] - [ 0.0001068700000000, 0.0001359400000000, 0.0000659100000000 ] - [ -0.0123945900000000, 0.0001393400000000, -0.0008114600000000 ] - [ -0.0010278300000000, -0.0032503100000000, 0.0000066900000000 ] - [ -0.0058833100000000, -0.0041963400000000, -0.0000842900000000 ] - [ -0.0021097100000000, -0.0031415000000000, 0.0000530300000000 ] - [ -0.0074619500000000, -0.0035315200000000, 0.0026858600000000 ] - [ -0.0017414600000000, -0.0029058400000000, -0.0001911400000000 ] - [ -0.0044829800000000, -0.0037079100000000, -0.0000933000000000 ] - [ -0.0022176000000000, -0.0029047000000000, -0.0001388300000000 ] - [ -0.0016407500000000, 0.0065124800000000, 0.0001921400000000 ] - [ -0.0025693300000000, 0.0012079800000000, -0.0010288300000000 ] - [ -0.0012534200000000, 0.0008292700000000, 0.0003842600000000 ] - [ -0.0031184800000000, 0.0048976000000000, -0.0000783800000000 ] - [ -0.0034442200000000, 0.0038623200000000, -0.0004560200000000 ] - [ -0.0003590700000000, 0.0008686900000000, 0.0030744100000000 ] - [ -0.0026078600000000, 0.0025554900000000, -0.0007189900000000 ] - [ -0.0035333600000000, 0.0036868900000000, 0.0001121100000000 ] - [ -0.0156761600000000, 0.0064079000000000, -0.0114880700000000 ] - [ 0.0061343100000000, -0.0029068800000000, 0.0000648900000000 ] - [ 0.0025087400000000, -0.0030329700000000, 0.0000487900000000 ] - [ 0.0039950700000000, -0.0035101600000000, -0.0000909400000000 ] - [ 0.0011091400000000, -0.0023315600000000, 0.0000518600000000 ] - [ 0.0045341800000000, -0.0034386600000000, -0.0000362000000000 ] - [ 0.0022791200000000, -0.0035722200000000, -0.0000163700000000 ] - [ 0.0040962200000000, -0.0036708000000000, 0.0000548100000000 ] - [ 0.0079222900000000, 0.0028220700000000, 0.0004571000000000 ] - [ -0.0040669500000000, 0.0056595000000000, 0.0008394700000000 ] - [ 0.0037005200000000, 0.0031689300000000, 0.0000968600000000 ] - [ 0.0027766200000000, 0.0030424500000000, -0.0001064800000000 ] - [ 0.0041660700000000, 0.0034889000000000, -0.0005862100000000 ] - [ 0.0033303000000000, 0.0056680100000000, 0.0020448700000000 ] - [ 0.0035407700000000, 0.0031434100000000, -0.0001169500000000 ] - [ 0.0030297900000000, 0.0025455800000000, 0.0001246300000000 ] - [ -0.0022543500000000, 0.0017367500000000, -0.0001694100000000 ] - [ 0.0001571000000000, 0.0003188100000000, 0.0004387100000000 ] - [ 0.0003635500000000, -0.0003878400000000, -0.0005253000000000 ] - [ -0.0003693800000000, 0.0004045400000000, -0.0000964400000000 ] - [ -0.0002661100000000, 0.0001273100000000, 0.0012996300000000 ] - [ 0.0006947200000000, 0.0000975900000000, -0.0012653100000000 ] - [ -0.0000479500000000, -0.0002185000000000, 0.0002304400000000 ] - [ -0.0001307000000000, 0.0001210400000000, 0.0001184000000000 ] - [ -0.0481357000000000, 0.0365192400000000, -0.0336583800000000 ] - [ -0.0000742100000000, -0.0008329900000000, -0.0000442700000000 ] - [ 0.0000521300000000, 0.0002546500000000, -0.0000896000000000 ] - [ 0.0000647200000000, -0.0002375300000000, -0.0001001400000000 ] - [ -0.0002110100000000, 0.0010474000000000, 0.0003538100000000 ] - [ -0.0000805700000000, -0.0005366900000000, 0.0002647100000000 ] - [ 0.0000784600000000, 0.0002681900000000, 0.0000291000000000 ] - [ 0.0000350400000000, -0.0002117600000000, 0.0000936600000000 ] - [ 0.0043196100000000, -0.0040917300000000, 0.0026647400000000 ] - [ -0.0015706200000000, 0.0005851600000000, -0.0001510400000000 ] - [ 0.0012003300000000, -0.0004320300000000, 0.0004861800000000 ] - [ -0.0008971600000000, -0.0001326100000000, -0.0000385600000000 ] - [ 0.0007314200000000, -0.0006363600000000, -0.0003495800000000 ] - [ -0.0008030100000000, 0.0001936200000000, 0.0001103700000000 ] - [ 0.0009730600000000, 0.0012879300000000, -0.0006764500000000 ] - [ -0.0004640700000000, -0.0000172800000000, 0.0000696700000000 ] - [ 0.0970834000000000, -0.0589170400000000, 0.0642083300000000 ] - [ 0.0031995100000000, -0.0043355600000000, -0.0040225800000000 ] - [ 0.0049300700000000, -0.0043378900000000, -0.0035779800000000 ] - [ 0.0041153200000000, -0.0043661000000000, -0.0039379000000000 ] - [ 0.0052296700000000, -0.0048591000000000, -0.0039751500000000 ] - [ 0.0037500600000000, -0.0042324500000000, -0.0041999000000000 ] - [ 0.0048079600000000, -0.0042330100000000, -0.0038775100000000 ] - [ 0.0041159500000000, -0.0043709000000000, -0.0040686900000000 ] - [ -0.0058578300000000, 0.0040994100000000, -0.0036231800000000 ] - [ -0.0083368600000000, 0.0123311100000000, -0.0076518800000000 ] - [ -0.0050957400000000, 0.0049949000000000, -0.0037860400000000 ] - [ -0.0041113100000000, 0.0040984300000000, -0.0038520900000000 ] - [ -0.0047121800000000, 0.0043322300000000, -0.0038085000000000 ] - [ -0.0037519000000000, 0.0037295700000000, -0.0060214800000000 ] - [ -0.0048475100000000, 0.0047001200000000, -0.0038108600000000 ] - [ -0.0041427700000000, 0.0043297800000000, -0.0040195800000000 ] - [ 0.0013855200000000, 0.0048470400000000, 0.0013965600000000 ] - [ 0.0013614400000000, 0.0004213300000000, 0.0082956200000000 ] - [ 0.0045389700000000, 0.0043967800000000, 0.0034893200000000 ] - [ 0.0045417000000000, 0.0047910800000000, 0.0038965000000000 ] - [ 0.0041737500000000, 0.0043538500000000, 0.0048030300000000 ] - [ 0.0041789600000000, 0.0040654500000000, 0.0036700000000000 ] - [ 0.0043163800000000, 0.0044178700000000, 0.0042369100000000 ] - [ 0.0043174300000000, 0.0048661500000000, 0.0039635400000000 ] - [ -0.0036360000000000, -0.0058659200000000, -0.0034373700000000 ] - [ -0.0050678200000000, -0.0043495100000000, -0.0038209100000000 ] - [ -0.0036312000000000, -0.0024584800000000, -0.0032069500000000 ] - [ -0.0050673000000000, -0.0047509300000000, -0.0037437100000000 ] - [ -0.0037712400000000, -0.0042734600000000, -0.0043219400000000 ] - [ -0.0054915400000000, -0.0045395100000000, -0.0041984500000000 ] - [ -0.0037715300000000, -0.0042570000000000, -0.0044894100000000 ] - [ -0.0054983700000000, -0.0050600200000000, -0.0026869200000000 ] - [ -0.0096107000000000, -0.0060719800000000, -0.0076859200000000 ] - [ -0.0032923900000000, 0.0017158700000000, -0.0002618200000000 ] - [ 0.0001380400000000, 0.0006603800000000, -0.0000092200000000 ] - [ -0.0002432900000000, -0.0001469400000000, 0.0000219400000000 ] - [ 0.0010131700000000, -0.0003019600000000, 0.0006788000000000 ] - [ -0.0012695300000000, -0.0005118100000000, -0.0004801500000000 ] - [ 0.0001891800000000, 0.0003717700000000, 0.0000721500000000 ] - [ -0.0002316300000000, -0.0000354700000000, -0.0000192100000000 ] - [ -0.0060089000000000, 0.0040113900000000, 0.0030295400000000 ] - [ -0.0037236000000000, 0.0057143400000000, 0.0048298300000000 ] - [ -0.0050239200000000, 0.0049107800000000, 0.0035748900000000 ] - [ -0.0040682500000000, 0.0040119000000000, 0.0040175300000000 ] - [ -0.0058323100000000, 0.0040604900000000, 0.0045977200000000 ] - [ -0.0040544200000000, 0.0117057100000000, -0.0108352900000000 ] - [ -0.0050337800000000, 0.0048987900000000, 0.0041124000000000 ] - [ -0.0042752900000000, 0.0040579500000000, 0.0037651800000000 ] - [ 0.0097287400000000, -0.0072614700000000, 0.0012676800000000 ] - [ 0.0033365100000000, -0.0043850100000000, 0.0038980600000000 ] - [ 0.0048648000000000, -0.0043891500000000, 0.0036802800000000 ] - [ 0.0041650300000000, -0.0044044300000000, 0.0039226000000000 ] - [ 0.0091572800000000, -0.0085070900000000, 0.0039183300000000 ] - [ 0.0036534100000000, -0.0042145300000000, 0.0042135700000000 ] - [ 0.0048943500000000, -0.0042143000000000, 0.0037708600000000 ] - [ 0.0040966800000000, -0.0043615600000000, 0.0040853100000000 ] - [ -0.0039196000000000, -0.0048542700000000, 0.0039079700000000 ] - [ -0.0050838900000000, -0.0043954300000000, 0.0039223600000000 ] - [ -0.0039081700000000, -0.0004734000000000, 0.0015506000000000 ] - [ -0.0050846000000000, -0.0047920700000000, 0.0036716400000000 ] - [ -0.0031314600000000, -0.0043520500000000, 0.0041054800000000 ] - [ -0.0051450300000000, -0.0044179000000000, 0.0039448400000000 ] - [ -0.0031342500000000, -0.0040614800000000, 0.0048845700000000 ] - [ -0.0051487000000000, -0.0048690300000000, 0.0032941800000000 ] - [ 0.0021876500000000, 0.0058551700000000, -0.0030150800000000 ] - [ 0.0021644500000000, 0.0024437800000000, -0.0045642000000000 ] - [ 0.0044814000000000, 0.0043511100000000, -0.0035612200000000 ] - [ 0.0044832800000000, 0.0047508400000000, -0.0037341000000000 ] - [ 0.0043644100000000, 0.0042731700000000, -0.0043102700000000 ] - [ 0.0043691100000000, 0.0042598200000000, -0.0040594700000000 ] - [ 0.0044806200000000, 0.0045390900000000, -0.0039201800000000 ] - [ 0.0044831400000000, 0.0050540700000000, -0.0042130700000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0012200700000000, -0.0017116700000000, 0.0015450100000000 ] - [ 0.0003730100000000, 0.0000469300000000, 0.0003210700000000 ] - [ 0.0007700800000000, 0.0028938800000000, 0.0021064000000000 ] - [ -0.0002291000000000, 0.0001155200000000, 0.0002567900000000 ] - [ 0.0006904000000000, 0.0009319600000000, -0.0020431700000000 ] - [ -0.0004702800000000, 0.0001554000000000, -0.0004036700000000 ] - [ 0.0004071000000000, -0.0005460900000000, -0.0010539900000000 ] - [ -0.0003464200000000, -0.0000290600000000, -0.0002613300000000 ] - [ 0.0017116700000000, 0.0012200700000000, 0.0015450100000000 ] - [ -0.0028938800000000, -0.0007700800000000, 0.0021064000000000 ] - [ -0.0000469300000000, -0.0003730100000000, 0.0003210700000000 ] - [ -0.0001155200000000, 0.0002291000000000, 0.0002567900000000 ] - [ -0.0009319600000000, -0.0006904000000000, -0.0020431700000000 ] - [ 0.0005460900000000, -0.0004071000000000, -0.0010539900000000 ] - [ -0.0001554000000000, 0.0004702800000000, -0.0004036700000000 ] - [ 0.0000290600000000, 0.0003464200000000, -0.0002613300000000 ] - [ -0.0038643100000000, -0.0070755200000000, 0.0066477200000000 ] - [ -0.0033221300000000, -0.0037774300000000, 0.0004241900000000 ] - [ -0.0033526000000000, -0.0008123900000000, 0.0015563800000000 ] - [ -0.0032571200000000, -0.0029760700000000, 0.0003352600000000 ] - [ 0.0009362100000000, -0.0023444400000000, -0.0052282900000000 ] - [ -0.0042177400000000, -0.0033097900000000, -0.0004362400000000 ] - [ -0.0028662400000000, -0.0034391200000000, -0.0009978900000000 ] - [ -0.0032459500000000, -0.0030573800000000, -0.0003818700000000 ] - [ -0.0046356000000000, 0.0016514700000000, 0.0008580900000000 ] - [ -0.0025173400000000, 0.0025173400000000, 0.0013320500000000 ] - [ -0.0047363500000000, 0.0047363500000000, 0.0015071100000000 ] - [ -0.0016514700000000, 0.0046356000000000, 0.0008580900000000 ] - [ -0.0029800300000000, 0.0037341800000000, -0.0008634300000000 ] - [ -0.0068826400000000, 0.0068826400000000, -0.0054477200000000 ] - [ -0.0031609500000000, 0.0031609500000000, -0.0013100600000000 ] - [ -0.0037341800000000, 0.0029800300000000, -0.0008634300000000 ] - [ 0.0213804300000000, -0.0213804300000000, 0.0282285300000000 ] - [ 0.0038651100000000, -0.0030651900000000, 0.0007393300000000 ] - [ 0.0030651900000000, -0.0038651100000000, 0.0007393300000000 ] - [ 0.0030702000000000, -0.0030702000000000, 0.0003304600000000 ] - [ 0.0044138000000000, -0.0044138000000000, -0.0030957500000000 ] - [ 0.0026072900000000, -0.0040279600000000, -0.0006363900000000 ] - [ 0.0040279600000000, -0.0026072900000000, -0.0006363900000000 ] - [ 0.0025552000000000, -0.0025552000000000, -0.0002482200000000 ] - [ 0.0008123900000000, 0.0033526000000000, 0.0015563800000000 ] - [ 0.0070755200000000, 0.0038643100000000, 0.0066477200000000 ] - [ 0.0029760700000000, 0.0032571200000000, 0.0003352600000000 ] - [ 0.0037774300000000, 0.0033221300000000, 0.0004241900000000 ] - [ 0.0034391200000000, 0.0028662400000000, -0.0009978900000000 ] - [ 0.0023444400000000, -0.0009362100000000, -0.0052282900000000 ] - [ 0.0030573800000000, 0.0032459500000000, -0.0003818700000000 ] - [ 0.0033097900000000, 0.0042177400000000, -0.0004362400000000 ] - [ -0.0013822900000000, 0.0013822900000000, 0.0011630200000000 ] - [ 0.0001034700000000, -0.0000354300000000, 0.0007070400000000 ] - [ 0.0000354300000000, -0.0001034700000000, 0.0007070400000000 ] - [ 0.0003139500000000, -0.0003139500000000, 0.0004173200000000 ] - [ 0.0002463500000000, -0.0002463500000000, -0.0018006400000000 ] - [ 0.0004151000000000, 0.0000380700000000, -0.0010898400000000 ] - [ -0.0000380700000000, -0.0004151000000000, -0.0010898400000000 ] - [ -0.0000407900000000, 0.0000407900000000, -0.0005496600000000 ] - [ 0.0356551900000000, -0.0356551900000000, 0.0869941400000000 ] - [ 0.0000431100000000, -0.0000479400000000, 0.0004116100000000 ] - [ 0.0000479400000000, -0.0000431100000000, 0.0004116100000000 ] - [ -0.0000111000000000, 0.0000111000000000, 0.0001378900000000 ] - [ 0.0020684300000000, -0.0020684300000000, -0.0011303500000000 ] - [ 0.0001533400000000, 0.0002508200000000, -0.0003794000000000 ] - [ -0.0002508200000000, -0.0001533400000000, -0.0003794000000000 ] - [ -0.0000598600000000, 0.0000598600000000, -0.0001370600000000 ] - [ -0.0036650000000000, -0.0071587000000000, 0.0008408800000000 ] - [ 0.0003414200000000, -0.0003710600000000, -0.0003665700000000 ] - [ -0.0015987200000000, 0.0020718900000000, -0.0008631300000000 ] - [ 0.0003945400000000, 0.0002134800000000, -0.0001404700000000 ] - [ -0.0001699200000000, 0.0008129100000000, 0.0011367700000000 ] - [ 0.0000351200000000, 0.0001603600000000, 0.0002962400000000 ] - [ -0.0010581000000000, -0.0018318500000000, 0.0012639000000000 ] - [ 0.0002569600000000, -0.0002822700000000, 0.0001637600000000 ] - [ -0.0626170300000000, 0.0626170300000000, -0.1557948100000000 ] - [ 0.0046371200000000, -0.0041944200000000, -0.0046201000000000 ] - [ 0.0041944200000000, -0.0046371200000000, -0.0046201000000000 ] - [ 0.0045528900000000, -0.0045528900000000, -0.0041192800000000 ] - [ 0.0045911800000000, -0.0045911800000000, -0.0020024100000000 ] - [ 0.0048149400000000, -0.0044923800000000, -0.0032223700000000 ] - [ 0.0044923800000000, -0.0048149400000000, -0.0032223700000000 ] - [ 0.0046844400000000, -0.0046844400000000, -0.0035954000000000 ] - [ -0.0042404800000000, 0.0044674700000000, -0.0048179300000000 ] - [ -0.0081812800000000, 0.0081812800000000, -0.0128063800000000 ] - [ -0.0043983700000000, 0.0043983700000000, -0.0044227300000000 ] - [ -0.0044674700000000, 0.0042404800000000, -0.0048179300000000 ] - [ -0.0044237500000000, 0.0046337900000000, -0.0032572500000000 ] - [ -0.0066392200000000, 0.0066392200000000, 0.0004888100000000 ] - [ -0.0044253400000000, 0.0044253400000000, -0.0035589100000000 ] - [ -0.0046337900000000, 0.0044237500000000, -0.0032572500000000 ] - [ 0.0088962300000000, 0.0045454000000000, 0.0064181500000000 ] - [ 0.0020083900000000, 0.0021527100000000, 0.0064014500000000 ] - [ 0.0045120200000000, 0.0045361300000000, 0.0040792700000000 ] - [ 0.0041039700000000, 0.0042855700000000, 0.0040789000000000 ] - [ 0.0042847400000000, 0.0047235500000000, 0.0041807300000000 ] - [ 0.0054210300000000, 0.0055021300000000, 0.0041825300000000 ] - [ 0.0045778300000000, 0.0045585900000000, 0.0036461200000000 ] - [ 0.0048508100000000, 0.0039134900000000, 0.0036451500000000 ] - [ -0.0038191900000000, -0.0036359300000000, -0.0063702500000000 ] - [ -0.0043577900000000, -0.0041780200000000, -0.0045405200000000 ] - [ -0.0040623100000000, -0.0051762700000000, -0.0063680400000000 ] - [ -0.0044340200000000, -0.0043493800000000, -0.0045428700000000 ] - [ -0.0051064600000000, -0.0049262800000000, -0.0026703700000000 ] - [ -0.0033105300000000, -0.0045302800000000, -0.0029040800000000 ] - [ -0.0049370400000000, -0.0046767900000000, -0.0026703400000000 ] - [ -0.0048126400000000, -0.0048301900000000, -0.0029011400000000 ] - [ 0.0071587000000000, 0.0036650000000000, 0.0008408800000000 ] - [ -0.0020718900000000, 0.0015987200000000, -0.0008631300000000 ] - [ 0.0003710600000000, -0.0003414200000000, -0.0003665700000000 ] - [ -0.0002134800000000, -0.0003945400000000, -0.0001404700000000 ] - [ -0.0008129100000000, 0.0001699200000000, 0.0011367700000000 ] - [ 0.0018318500000000, 0.0010581000000000, 0.0012639000000000 ] - [ -0.0001603600000000, -0.0000351200000000, 0.0002962400000000 ] - [ 0.0002822700000000, -0.0002569600000000, 0.0001637600000000 ] - [ -0.0036432200000000, 0.0046341000000000, 0.0042162500000000 ] - [ -0.0054430700000000, 0.0054430700000000, 0.0044149400000000 ] - [ -0.0041875000000000, 0.0041875000000000, 0.0038426300000000 ] - [ -0.0046341000000000, 0.0036432200000000, 0.0042162500000000 ] - [ -0.0052151100000000, 0.0043791000000000, 0.0042779100000000 ] - [ 0.0100810900000000, -0.0100810900000000, 0.0192637300000000 ] - [ -0.0047269300000000, 0.0047269300000000, 0.0041969700000000 ] - [ -0.0043791000000000, 0.0052151100000000, 0.0042779100000000 ] - [ 0.0019130900000000, -0.0019130900000000, 0.0177352000000000 ] - [ 0.0045112200000000, -0.0042960300000000, 0.0039756200000000 ] - [ 0.0042960300000000, -0.0045112200000000, 0.0039756200000000 ] - [ 0.0045375700000000, -0.0045375700000000, 0.0038479600000000 ] - [ 0.0045057600000000, -0.0045057600000000, 0.0052328000000000 ] - [ 0.0048284200000000, -0.0043861800000000, 0.0038388300000000 ] - [ 0.0043861800000000, -0.0048284200000000, 0.0038388300000000 ] - [ 0.0047007400000000, -0.0047007400000000, 0.0038450300000000 ] - [ -0.0021527100000000, -0.0020083900000000, 0.0064014500000000 ] - [ -0.0042855700000000, -0.0041039700000000, 0.0040789000000000 ] - [ -0.0045454000000000, -0.0088962300000000, 0.0064181500000000 ] - [ -0.0045361300000000, -0.0045120200000000, 0.0040792700000000 ] - [ -0.0055021300000000, -0.0054210300000000, 0.0041825300000000 ] - [ -0.0039134900000000, -0.0048508100000000, 0.0036451500000000 ] - [ -0.0047235500000000, -0.0042847400000000, 0.0041807300000000 ] - [ -0.0045585900000000, -0.0045778300000000, 0.0036461200000000 ] - [ 0.0051762700000000, 0.0040623100000000, -0.0063680400000000 ] - [ 0.0036359300000000, 0.0038191900000000, -0.0063702500000000 ] - [ 0.0043493800000000, 0.0044340200000000, -0.0045428700000000 ] - [ 0.0041780200000000, 0.0043577900000000, -0.0045405200000000 ] - [ 0.0046767900000000, 0.0049370400000000, -0.0026703400000000 ] - [ 0.0049262800000000, 0.0051064600000000, -0.0026703700000000 ] - [ 0.0048301900000000, 0.0048126400000000, -0.0029011400000000 ] - [ 0.0045302800000000, 0.0033105300000000, -0.0029040800000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0011747600000000, 0.0015689600000000, -0.0016290200000000 ] - [ -0.0003729000000000, -0.0000473000000000, -0.0003210100000000 ] - [ -0.0007738400000000, -0.0028930700000000, -0.0021148100000000 ] - [ 0.0002307800000000, -0.0001158000000000, -0.0002569600000000 ] - [ -0.0006859400000000, -0.0009229800000000, 0.0020382100000000 ] - [ 0.0004692200000000, -0.0001547300000000, 0.0004032700000000 ] - [ -0.0004076900000000, 0.0005418900000000, 0.0010551000000000 ] - [ 0.0003465300000000, 0.0000291500000000, 0.0002617200000000 ] - [ -0.0015689600000000, -0.0011747600000000, -0.0016290200000000 ] - [ 0.0028930700000000, 0.0007738400000000, -0.0021148100000000 ] - [ 0.0000473000000000, 0.0003729000000000, -0.0003210100000000 ] - [ 0.0001158000000000, -0.0002307800000000, -0.0002569600000000 ] - [ 0.0009229800000000, 0.0006859400000000, 0.0020382100000000 ] - [ -0.0005418900000000, 0.0004076900000000, 0.0010551000000000 ] - [ 0.0001547300000000, -0.0004692200000000, 0.0004032700000000 ] - [ -0.0000291500000000, -0.0003465300000000, 0.0002617200000000 ] - [ -0.0025571000000000, 0.0009187000000000, -0.0064109000000000 ] - [ -0.0031529900000000, -0.0026980800000000, -0.0004247700000000 ] - [ -0.0031162500000000, -0.0056639900000000, -0.0015491300000000 ] - [ -0.0032180600000000, -0.0034992000000000, -0.0003340900000000 ] - [ -0.0074206200000000, -0.0041213600000000, 0.0052121600000000 ] - [ -0.0022560900000000, -0.0031673700000000, 0.0004358700000000 ] - [ -0.0036085800000000, -0.0030368000000000, 0.0009954500000000 ] - [ -0.0032289400000000, -0.0034198500000000, 0.0003802400000000 ] - [ -0.0018346500000000, 0.0048262100000000, -0.0008568200000000 ] - [ -0.0039653600000000, 0.0039653600000000, -0.0013141200000000 ] - [ -0.0017613900000000, 0.0017613900000000, -0.0015014500000000 ] - [ -0.0048262100000000, 0.0018346500000000, -0.0008568200000000 ] - [ -0.0034931200000000, 0.0027399400000000, 0.0008610200000000 ] - [ 0.0004134400000000, -0.0004134400000000, 0.0054507200000000 ] - [ -0.0033152300000000, 0.0033152300000000, 0.0013054200000000 ] - [ -0.0027399400000000, 0.0034931200000000, 0.0008610200000000 ] - [ -0.0140434700000000, 0.0140434700000000, -0.0276257200000000 ] - [ 0.0026093700000000, -0.0034071200000000, -0.0007362800000000 ] - [ 0.0034071200000000, -0.0026093700000000, -0.0007362800000000 ] - [ 0.0034067300000000, -0.0034067300000000, -0.0003304500000000 ] - [ 0.0020696200000000, -0.0020696200000000, 0.0030833300000000 ] - [ 0.0038671100000000, -0.0024442500000000, 0.0006341300000000 ] - [ 0.0024442500000000, -0.0038671100000000, 0.0006341300000000 ] - [ 0.0039199400000000, -0.0039199400000000, 0.0002486400000000 ] - [ 0.0056639900000000, 0.0031162500000000, -0.0015491300000000 ] - [ -0.0009187000000000, 0.0025571000000000, -0.0064109000000000 ] - [ 0.0034992000000000, 0.0032180600000000, -0.0003340900000000 ] - [ 0.0026980800000000, 0.0031529900000000, -0.0004247700000000 ] - [ 0.0030368000000000, 0.0036085800000000, 0.0009954500000000 ] - [ 0.0041213600000000, 0.0074206200000000, 0.0052121600000000 ] - [ 0.0034198500000000, 0.0032289400000000, 0.0003802400000000 ] - [ 0.0031673700000000, 0.0022560900000000, 0.0004358700000000 ] - [ 0.0013659700000000, -0.0013659700000000, -0.0011555000000000 ] - [ -0.0001040100000000, 0.0000342600000000, -0.0007087800000000 ] - [ -0.0000342600000000, 0.0001040100000000, -0.0007087800000000 ] - [ -0.0003117300000000, 0.0003117300000000, -0.0004209600000000 ] - [ -0.0002498000000000, 0.0002498000000000, 0.0017838400000000 ] - [ -0.0004127900000000, -0.0000358700000000, 0.0010929100000000 ] - [ 0.0000358700000000, 0.0004127900000000, 0.0010929100000000 ] - [ 0.0000395200000000, -0.0000395200000000, 0.0005530300000000 ] - [ -0.0378476300000000, 0.0378476300000000, -0.0901432500000000 ] - [ -0.0000469200000000, 0.0000475800000000, -0.0004139000000000 ] - [ -0.0000475800000000, 0.0000469200000000, -0.0004139000000000 ] - [ 0.0000103900000000, -0.0000103900000000, -0.0001374400000000 ] - [ -0.0020376600000000, 0.0020376600000000, 0.0011520100000000 ] - [ -0.0001530300000000, -0.0002507100000000, 0.0003797500000000 ] - [ 0.0002507100000000, 0.0001530300000000, 0.0003797500000000 ] - [ 0.0000592800000000, -0.0000592800000000, 0.0001364600000000 ] - [ 0.0036491300000000, 0.0071437700000000, -0.0008840300000000 ] - [ -0.0003402000000000, 0.0003712600000000, 0.0003656600000000 ] - [ 0.0015870700000000, -0.0020641800000000, 0.0008595300000000 ] - [ -0.0003953300000000, -0.0002138800000000, 0.0001403900000000 ] - [ 0.0001719000000000, -0.0008105100000000, -0.0011318900000000 ] - [ -0.0000354100000000, -0.0001605000000000, -0.0002956100000000 ] - [ 0.0010635500000000, 0.0018361000000000, -0.0012653400000000 ] - [ -0.0002582200000000, 0.0002827600000000, -0.0001639800000000 ] - [ 0.0732652000000000, -0.0732652000000000, 0.1501816300000000 ] - [ 0.0043235700000000, -0.0047661700000000, -0.0031080400000000 ] - [ 0.0047661700000000, -0.0043235700000000, -0.0031080400000000 ] - [ 0.0044072700000000, -0.0044072700000000, -0.0036087700000000 ] - [ 0.0043688500000000, -0.0043688500000000, -0.0057179600000000 ] - [ 0.0041431100000000, -0.0044674000000000, -0.0045063100000000 ] - [ 0.0044674000000000, -0.0041431100000000, -0.0045063100000000 ] - [ 0.0042751800000000, -0.0042751800000000, -0.0041324400000000 ] - [ -0.0047199200000000, 0.0044920300000000, -0.0029101900000000 ] - [ -0.0006770000000000, 0.0006770000000000, 0.0051398600000000 ] - [ -0.0045595000000000, 0.0045595000000000, -0.0033080900000000 ] - [ -0.0044920300000000, 0.0047199200000000, -0.0029101900000000 ] - [ -0.0045350800000000, 0.0043248300000000, -0.0044713100000000 ] - [ -0.0023333300000000, 0.0023333300000000, -0.0081989000000000 ] - [ -0.0045338000000000, 0.0045338000000000, -0.0041689100000000 ] - [ -0.0043248300000000, 0.0045350800000000, -0.0044713100000000 ] - [ 0.0000909100000000, 0.0044277400000000, 0.0013432200000000 ] - [ 0.0069533800000000, 0.0068046600000000, 0.0013268600000000 ] - [ 0.0044457500000000, 0.0044215900000000, 0.0036486500000000 ] - [ 0.0048554200000000, 0.0046717900000000, 0.0036475600000000 ] - [ 0.0046739300000000, 0.0042341100000000, 0.0035492800000000 ] - [ 0.0035424100000000, 0.0034580800000000, 0.0035504000000000 ] - [ 0.0043797300000000, 0.0043991300000000, 0.0040855600000000 ] - [ 0.0041071900000000, 0.0050494900000000, 0.0040853600000000 ] - [ -0.0051410400000000, -0.0053356900000000, -0.0013732300000000 ] - [ -0.0046029800000000, -0.0047833300000000, -0.0031851600000000 ] - [ -0.0049054300000000, -0.0037858100000000, -0.0013713800000000 ] - [ -0.0045238300000000, -0.0046088100000000, -0.0031868600000000 ] - [ -0.0038518500000000, -0.0040325000000000, -0.0050555200000000 ] - [ -0.0056492400000000, -0.0044269400000000, -0.0048289900000000 ] - [ -0.0040223000000000, -0.0042807900000000, -0.0050550500000000 ] - [ -0.0041474300000000, -0.0041302700000000, -0.0048259900000000 ] - [ -0.0071437700000000, -0.0036491300000000, -0.0008840300000000 ] - [ 0.0020641800000000, -0.0015870700000000, 0.0008595300000000 ] - [ -0.0003712600000000, 0.0003402000000000, 0.0003656600000000 ] - [ 0.0002138800000000, 0.0003953300000000, 0.0001403900000000 ] - [ 0.0008105100000000, -0.0001719000000000, -0.0011318900000000 ] - [ -0.0018361000000000, -0.0010635500000000, -0.0012653400000000 ] - [ 0.0001605000000000, 0.0000354100000000, -0.0002956100000000 ] - [ -0.0002827600000000, 0.0002582200000000, -0.0001639800000000 ] - [ -0.0053176400000000, 0.0043251900000000, 0.0035112500000000 ] - [ -0.0035176300000000, 0.0035176300000000, 0.0033017200000000 ] - [ -0.0047696600000000, 0.0047696600000000, 0.0038869300000000 ] - [ -0.0043251900000000, 0.0053176400000000, 0.0035112500000000 ] - [ -0.0037404300000000, 0.0045817900000000, 0.0034477000000000 ] - [ -0.0192332200000000, 0.0192332200000000, -0.0116424400000000 ] - [ -0.0042327600000000, 0.0042327600000000, 0.0035314800000000 ] - [ -0.0045817900000000, 0.0037404300000000, 0.0034477000000000 ] - [ 0.0070161800000000, -0.0070161800000000, -0.0097396500000000 ] - [ 0.0044484800000000, -0.0046625300000000, 0.0037523400000000 ] - [ 0.0046625300000000, -0.0044484800000000, 0.0037523400000000 ] - [ 0.0044217200000000, -0.0044217200000000, 0.0038804100000000 ] - [ 0.0044077700000000, -0.0044077700000000, 0.0024685300000000 ] - [ 0.0041295300000000, -0.0045735200000000, 0.0038913000000000 ] - [ 0.0045735200000000, -0.0041295300000000, 0.0038913000000000 ] - [ 0.0042588000000000, -0.0042588000000000, 0.0038829400000000 ] - [ -0.0068046600000000, -0.0069533800000000, 0.0013268600000000 ] - [ -0.0046717900000000, -0.0048554200000000, 0.0036475600000000 ] - [ -0.0044277400000000, -0.0000909100000000, 0.0013432200000000 ] - [ -0.0044215900000000, -0.0044457500000000, 0.0036486500000000 ] - [ -0.0034580800000000, -0.0035424100000000, 0.0035504000000000 ] - [ -0.0050494900000000, -0.0041071900000000, 0.0040853600000000 ] - [ -0.0042341100000000, -0.0046739300000000, 0.0035492800000000 ] - [ -0.0043991300000000, -0.0043797300000000, 0.0040855600000000 ] - [ 0.0037858100000000, 0.0049054300000000, -0.0013713800000000 ] - [ 0.0053356900000000, 0.0051410400000000, -0.0013732300000000 ] - [ 0.0046088100000000, 0.0045238300000000, -0.0031868600000000 ] - [ 0.0047833300000000, 0.0046029800000000, -0.0031851600000000 ] - [ 0.0042807900000000, 0.0040223000000000, -0.0050550500000000 ] - [ 0.0040325000000000, 0.0038518500000000, -0.0050555200000000 ] - [ 0.0041302700000000, 0.0041474300000000, -0.0048259900000000 ] - [ 0.0044269400000000, 0.0056492400000000, -0.0048289900000000 ]