# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/755aee2c-a7ad-45ba-8f0e-87215ce9dfc7/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 TmAlO3 / Pnma (62) / materials id 756281](https://mdr.nims.go.jp/datasets/188819ab-5e85-40d7-87f2-79032eb5d031) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.325132690000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.298111050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.091115250000000 ] # c points: - symbol: Tm # 1 coordinates: [ 0.936621650000000, 0.750000000000000, 0.516320410000000 ] mass: 168.934210 - symbol: Tm # 2 coordinates: [ 0.436621650000000, 0.750000000000000, 0.983679590000000 ] mass: 168.934210 - symbol: Tm # 3 coordinates: [ 0.563378350000000, 0.250000000000000, 0.016320410000000 ] mass: 168.934210 - symbol: Tm # 4 coordinates: [ 0.063378350000000, 0.250000000000000, 0.483679590000000 ] mass: 168.934210 - symbol: Al # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: O # 9 coordinates: [ 0.471671210000000, 0.250000000000000, 0.596411560000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.200923030000000, 0.550163820000000, 0.699437000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.200923030000000, 0.949836180000000, 0.699437000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.700923030000000, 0.949836180000000, 0.800563000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.700923030000000, 0.550163820000000, 0.800563000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.971671210000000, 0.250000000000000, 0.903588440000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.028328790000000, 0.750000000000000, 0.096411560000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.299076970000000, 0.050163820000000, 0.199437000000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.299076970000000, 0.449836180000000, 0.199437000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.799076970000000, 0.050163820000000, 0.300563000000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.799076970000000, 0.449836180000000, 0.300563000000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.528328790000000, 0.750000000000000, 0.403588440000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.187788747851840, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.137021757157285, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.196420617270450 ] # c*unit_cell: lattice: - [ 5.325132690000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.298111050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.091115250000000 ] # c points: - symbol: Tm # 1 coordinates: [ 0.936621650000000, 0.750000000000000, 0.516320410000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 2 coordinates: [ 0.436621650000000, 0.750000000000000, 0.983679590000000 ] mass: 168.934210 reduced_to: 2 - symbol: Tm # 3 coordinates: [ 0.563378350000000, 0.250000000000000, 0.016320410000000 ] mass: 168.934210 reduced_to: 3 - symbol: Tm # 4 coordinates: [ 0.063378350000000, 0.250000000000000, 0.483679590000000 ] mass: 168.934210 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.471671210000000, 0.250000000000000, 0.596411560000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.200923030000000, 0.550163820000000, 0.699437000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.200923030000000, 0.949836180000000, 0.699437000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.700923030000000, 0.949836180000000, 0.800563000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.700923030000000, 0.550163820000000, 0.800563000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.971671210000000, 0.250000000000000, 0.903588440000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.028328790000000, 0.750000000000000, 0.096411560000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.299076970000000, 0.050163820000000, 0.199437000000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.299076970000000, 0.449836180000000, 0.199437000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.799076970000000, 0.050163820000000, 0.300563000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.799076970000000, 0.449836180000000, 0.300563000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.528328790000000, 0.750000000000000, 0.403588440000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 10.650265380000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.298111050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.182230499999999 ] # c points: - symbol: Tm # 1 coordinates: [ 0.468310825000000, 0.750000000000000, 0.258160205000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 2 coordinates: [ 0.968310825000000, 0.750000000000000, 0.258160205000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 3 coordinates: [ 0.468310825000000, 0.750000000000000, 0.758160205000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 4 coordinates: [ 0.968310825000000, 0.750000000000000, 0.758160205000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 5 coordinates: [ 0.218310825000000, 0.750000000000000, 0.491839795000000 ] mass: 168.934210 reduced_to: 5 - symbol: Tm # 6 coordinates: [ 0.718310825000000, 0.750000000000000, 0.491839795000000 ] mass: 168.934210 reduced_to: 5 - symbol: Tm # 7 coordinates: [ 0.218310825000000, 0.750000000000000, 0.991839795000000 ] mass: 168.934210 reduced_to: 5 - symbol: Tm # 8 coordinates: [ 0.718310825000000, 0.750000000000000, 0.991839795000000 ] mass: 168.934210 reduced_to: 5 - symbol: Tm # 9 coordinates: [ 0.281689175000000, 0.250000000000000, 0.008160205000000 ] mass: 168.934210 reduced_to: 9 - symbol: Tm # 10 coordinates: [ 0.781689175000000, 0.250000000000000, 0.008160205000000 ] mass: 168.934210 reduced_to: 9 - symbol: Tm # 11 coordinates: [ 0.281689175000000, 0.250000000000000, 0.508160205000000 ] mass: 168.934210 reduced_to: 9 - symbol: Tm # 12 coordinates: [ 0.781689175000000, 0.250000000000000, 0.508160205000000 ] mass: 168.934210 reduced_to: 9 - symbol: Tm # 13 coordinates: [ 0.031689175000000, 0.250000000000000, 0.241839795000000 ] mass: 168.934210 reduced_to: 13 - symbol: Tm # 14 coordinates: [ 0.531689175000000, 0.250000000000000, 0.241839795000000 ] mass: 168.934210 reduced_to: 13 - symbol: Tm # 15 coordinates: [ 0.031689175000000, 0.250000000000000, 0.741839795000000 ] mass: 168.934210 reduced_to: 13 - symbol: Tm # 16 coordinates: [ 0.531689175000000, 0.250000000000000, 0.741839795000000 ] mass: 168.934210 reduced_to: 13 - symbol: Al # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 19 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 20 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 21 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 29 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.235835605000000, 0.250000000000000, 0.298205780000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.735835605000000, 0.250000000000000, 0.298205780000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.235835605000000, 0.250000000000000, 0.798205780000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.735835605000000, 0.250000000000000, 0.798205780000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.100461515000000, 0.550163820000000, 0.349718500000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.600461515000000, 0.550163820000000, 0.349718500000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.100461515000000, 0.550163820000000, 0.849718500000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.600461515000000, 0.550163820000000, 0.849718500000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.100461515000000, 0.949836180000000, 0.349718500000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.600461515000000, 0.949836180000000, 0.349718500000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.100461515000000, 0.949836180000000, 0.849718500000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.600461515000000, 0.949836180000000, 0.849718500000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.350461515000000, 0.949836180000000, 0.400281500000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.850461515000000, 0.949836180000000, 0.400281500000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.350461515000000, 0.949836180000000, 0.900281500000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.850461515000000, 0.949836180000000, 0.900281500000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.350461515000000, 0.550163820000000, 0.400281500000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.850461515000000, 0.550163820000000, 0.400281500000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.350461515000000, 0.550163820000000, 0.900281500000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.850461515000000, 0.550163820000000, 0.900281500000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.485835605000000, 0.250000000000000, 0.451794220000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.985835605000000, 0.250000000000000, 0.451794220000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.485835605000000, 0.250000000000000, 0.951794220000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.985835605000000, 0.250000000000000, 0.951794220000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.014164395000000, 0.750000000000000, 0.048205780000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.514164395000000, 0.750000000000000, 0.048205780000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.014164395000000, 0.750000000000000, 0.548205780000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.514164395000000, 0.750000000000000, 0.548205780000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.149538485000000, 0.050163820000000, 0.099718500000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.649538485000000, 0.050163820000000, 0.099718500000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.149538485000000, 0.050163820000000, 0.599718500000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.649538485000000, 0.050163820000000, 0.599718500000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.149538485000000, 0.449836180000000, 0.099718500000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.649538485000000, 0.449836180000000, 0.099718500000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.149538485000000, 0.449836180000000, 0.599718500000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.649538485000000, 0.449836180000000, 0.599718500000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.399538485000000, 0.050163820000000, 0.150281500000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.899538485000000, 0.050163820000000, 0.150281500000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.399538485000000, 0.050163820000000, 0.650281500000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.899538485000000, 0.050163820000000, 0.650281500000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.399538485000000, 0.449836180000000, 0.150281500000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.899538485000000, 0.449836180000000, 0.150281500000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.399538485000000, 0.449836180000000, 0.650281500000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.899538485000000, 0.449836180000000, 0.650281500000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.264164395000000, 0.750000000000000, 0.201794220000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.764164395000000, 0.750000000000000, 0.201794220000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.264164395000000, 0.750000000000000, 0.701794220000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.764164395000000, 0.750000000000000, 0.701794220000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Tm) - [ 3.825424040000000, 0.000000000000000, -0.026483770000000 ] - [ 0.000000000000000, 3.609429700000000, 0.000000000000000 ] - [ 0.174755570000000, 0.000000000000000, 3.954578930000000 ]- # 2 (Tm) - [ 3.825424040000000, 0.000000000000000, 0.026483770000000 ] - [ 0.000000000000000, 3.609429700000000, 0.000000000000000 ] - [ -0.174755570000000, 0.000000000000000, 3.954578930000000 ]- # 3 (Tm) - [ 3.825424040000000, 0.000000000000000, 0.026483770000000 ] - [ 0.000000000000000, 3.609429700000000, 0.000000000000000 ] - [ -0.174755570000000, 0.000000000000000, 3.954578930000000 ]- # 4 (Tm) - [ 3.825424040000000, 0.000000000000000, -0.026483770000000 ] - [ 0.000000000000000, 3.609429700000000, 0.000000000000000 ] - [ 0.174755570000000, 0.000000000000000, 3.954578930000000 ]- # 5 (Al) - [ 2.975085680000000, -0.069857210000000, -0.204147380000000 ] - [ 0.002039380000000, 2.933912610000000, -0.153900820000000 ] - [ -0.031068040000000, 0.031151130000000, 2.911482390000000 ]- # 6 (Al) - [ 2.975085680000000, 0.069857210000000, -0.204147380000000 ] - [ -0.002039380000000, 2.933912610000000, 0.153900820000000 ] - [ -0.031068040000000, -0.031151130000000, 2.911482390000000 ]- # 7 (Al) - [ 2.975085680000000, -0.069857210000000, 0.204147380000000 ] - [ 0.002039380000000, 2.933912610000000, 0.153900820000000 ] - [ 0.031068040000000, -0.031151130000000, 2.911482390000000 ]- # 8 (Al) - [ 2.975085680000000, 0.069857210000000, 0.204147380000000 ] - [ -0.002039380000000, 2.933912610000000, -0.153900820000000 ] - [ 0.031068040000000, 0.031151130000000, 2.911482390000000 ]- # 9 (O) - [ -2.113888160000000, 0.000000000000000, -0.275475290000000 ] - [ 0.000000000000000, -2.253731220000000, 0.000000000000000 ] - [ -0.366542950000000, 0.000000000000000, -2.399139530000000 ]- # 10 (O) - [ -2.343310780000000, 0.074930860000000, 0.035066140000000 ] - [ 0.089577110000000, -2.144805540000000, -0.127780350000000 ] - [ 0.005757290000000, -0.165095890000000, -2.233460890000000 ]- # 11 (O) - [ -2.343310780000000, -0.074930860000000, 0.035066140000000 ] - [ -0.089577110000000, -2.144805540000000, 0.127780350000000 ] - [ 0.005757290000000, 0.165095890000000, -2.233460890000000 ]- # 12 (O) - [ -2.343310780000000, -0.074930860000000, -0.035066140000000 ] - [ -0.089577110000000, -2.144805540000000, -0.127780350000000 ] - [ -0.005757290000000, -0.165095890000000, -2.233460890000000 ]- # 13 (O) - [ -2.343310780000000, 0.074930860000000, -0.035066140000000 ] - [ 0.089577110000000, -2.144805540000000, 0.127780350000000 ] - [ -0.005757290000000, 0.165095890000000, -2.233460890000000 ]- # 14 (O) - [ -2.113888160000000, 0.000000000000000, 0.275475290000000 ] - [ 0.000000000000000, -2.253731220000000, 0.000000000000000 ] - [ 0.366542950000000, 0.000000000000000, -2.399139530000000 ]- # 15 (O) - [ -2.113888160000000, 0.000000000000000, 0.275475290000000 ] - [ 0.000000000000000, -2.253731220000000, 0.000000000000000 ] - [ 0.366542950000000, 0.000000000000000, -2.399139530000000 ]- # 16 (O) - [ -2.343310780000000, -0.074930860000000, -0.035066140000000 ] - [ -0.089577110000000, -2.144805540000000, -0.127780350000000 ] - [ -0.005757290000000, -0.165095890000000, -2.233460890000000 ]- # 17 (O) - [ -2.343310780000000, 0.074930860000000, -0.035066140000000 ] - [ 0.089577110000000, -2.144805540000000, 0.127780350000000 ] - [ -0.005757290000000, 0.165095890000000, -2.233460890000000 ]- # 18 (O) - [ -2.343310780000000, -0.074930860000000, 0.035066140000000 ] - [ -0.089577110000000, -2.144805540000000, 0.127780350000000 ] - [ 0.005757290000000, 0.165095890000000, -2.233460890000000 ]- # 19 (O) - [ -2.343310780000000, 0.074930860000000, 0.035066140000000 ] - [ 0.089577110000000, -2.144805540000000, -0.127780350000000 ] - [ 0.005757290000000, -0.165095890000000, -2.233460890000000 ]- # 20 (O) - [ -2.113888160000000, 0.000000000000000, -0.275475290000000 ] - [ 0.000000000000000, -2.253731220000000, 0.000000000000000 ] - [ -0.366542950000000, 0.000000000000000, -2.399139530000000 ]dielectric_constant: - [ 4.053762880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.952811580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.112743680000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1735419100000000, 0.0000000000000000, -0.0210074900000000 ] - [ 0.0171763500000000, 0.0000000000000000, 0.0010438600000000 ] - [ -0.0060277900000000, 0.0000000000000000, -0.0002959700000000 ] - [ 0.0049322500000000, 0.0000000000000000, 0.0000215800000000 ] - [ 0.0132841600000000, 0.0000000000000000, -0.0176468400000000 ] - [ 0.0133376000000000, 0.0000000000000000, 0.0186337800000000 ] - [ 0.0064297500000000, 0.0000000000000000, 0.0184838800000000 ] - [ 0.0063811900000000, 0.0000000000000000, -0.0132677500000000 ] - [ 0.0003319100000000, 0.0000000000000000, 0.0058549100000000 ] - [ 0.0050629900000000, 0.0000000000000000, -0.0037120100000000 ] - [ 0.0003017300000000, 0.0000000000000000, -0.0054262500000000 ] - [ 0.0050544900000000, 0.0000000000000000, 0.0038656900000000 ] - [ 0.0088622700000000, 0.0000000000000000, 0.0001312100000000 ] - [ -0.0208013800000000, 0.0000000000000000, -0.0077580900000000 ] - [ 0.0039301000000000, 0.0000000000000000, -0.0001224200000000 ] - [ -0.0052351900000000, 0.0000000000000000, 0.0011359300000000 ] - [ 0.0237692400000000, -0.0316154100000000, -0.0002437300000000 ] - [ 0.0169328900000000, 0.0112831000000000, -0.0026188200000000 ] - [ -0.0004438400000000, -0.0004796200000000, -0.0001708200000000 ] - [ 0.0015749600000000, 0.0003802100000000, 0.0005320000000000 ] - [ 0.0237692400000000, 0.0316154100000000, -0.0002437300000000 ] - [ 0.0169328900000000, -0.0112831000000000, -0.0026188200000000 ] - [ -0.0004438400000000, 0.0004796200000000, -0.0001708200000000 ] - [ 0.0015749600000000, -0.0003802100000000, 0.0005320000000000 ] - [ 0.0059795100000000, -0.0003616600000000, 0.0005139600000000 ] - [ -0.0120748900000000, 0.0061779200000000, -0.0013088300000000 ] - [ 0.0062246800000000, -0.0002572400000000, -0.0004405100000000 ] - [ -0.0202305700000000, 0.0033576300000000, 0.0075098600000000 ] - [ 0.0059795100000000, 0.0003616600000000, 0.0005139600000000 ] - [ -0.0120748900000000, -0.0061779200000000, -0.0013088300000000 ] - [ 0.0062246800000000, 0.0002572400000000, -0.0004405100000000 ] - [ -0.0202305700000000, -0.0033576300000000, 0.0075098600000000 ] - [ -0.0028524300000000, 0.0000000000000000, 0.0001334600000000 ] - [ -0.0030507100000000, 0.0000000000000000, 0.0004282400000000 ] - [ -0.0002633600000000, 0.0000000000000000, -0.0007974800000000 ] - [ -0.0001238400000000, 0.0000000000000000, -0.0000337000000000 ] - [ -0.0089964800000000, -0.0016837600000000, 0.0027179100000000 ] - [ 0.0257847900000000, -0.0109725000000000, 0.0076227300000000 ] - [ -0.0026548600000000, -0.0008581700000000, -0.0012003000000000 ] - [ 0.0018760800000000, 0.0010599900000000, 0.0018310300000000 ] - [ -0.0089964800000000, 0.0016837600000000, 0.0027179100000000 ] - [ 0.0257847900000000, 0.0109725000000000, 0.0076227300000000 ] - [ -0.0026548600000000, 0.0008581700000000, -0.0012003000000000 ] - [ 0.0018760800000000, -0.0010599900000000, 0.0018310300000000 ] - [ 0.0135026000000000, 0.0034897700000000, 0.0065060400000000 ] - [ -0.0074025400000000, -0.0011537000000000, -0.0021965400000000 ] - [ 0.0035745500000000, -0.0005839200000000, -0.0013592700000000 ] - [ -0.0029429100000000, -0.0002536600000000, 0.0006479900000000 ] - [ 0.0135026000000000, -0.0034897700000000, 0.0065060400000000 ] - [ -0.0074025400000000, 0.0011537000000000, -0.0021965400000000 ] - [ 0.0035745500000000, 0.0005839200000000, -0.0013592700000000 ] - [ -0.0029429100000000, 0.0002536600000000, 0.0006479900000000 ] - [ 0.0093639000000000, 0.0000000000000000, -0.0024250100000000 ] - [ -0.0038639400000000, 0.0000000000000000, 0.0008768700000000 ] - [ 0.0052404000000000, 0.0000000000000000, -0.0030512400000000 ] - [ -0.0038905000000000, 0.0000000000000000, 0.0002685800000000 ] - [ -0.0058342300000000, 0.0000000000000000, 0.0002098800000000 ] - [ 0.0142468700000000, 0.0000000000000000, -0.0092461000000000 ] - [ -0.0044740200000000, 0.0000000000000000, 0.0010998900000000 ] - [ 0.0086695300000000, 0.0000000000000000, -0.0058054300000000 ] - [ -0.0048619300000000, 0.0037719100000000, -0.0028978400000000 ] - [ -0.0000256800000000, -0.0055517400000000, 0.0061790400000000 ] - [ -0.0021594900000000, 0.0006657600000000, 0.0015120700000000 ] - [ 0.0002091400000000, -0.0017309100000000, -0.0040252600000000 ] - [ -0.0048619300000000, -0.0037719100000000, -0.0028978400000000 ] - [ -0.0000256800000000, 0.0055517400000000, 0.0061790400000000 ] - [ -0.0021594900000000, -0.0006657600000000, 0.0015120700000000 ] - [ 0.0002091400000000, 0.0017309100000000, -0.0040252600000000 ] - [ 0.0129977400000000, 0.0098592600000000, -0.0051541200000000 ] - [ -0.0058298800000000, -0.0014788500000000, 0.0008579900000000 ] - [ 0.0037525400000000, 0.0003782300000000, 0.0021530200000000 ] - [ -0.0027897900000000, -0.0000935700000000, -0.0005371100000000 ] - [ 0.0129977400000000, -0.0098592600000000, -0.0051541200000000 ] - [ -0.0058298800000000, 0.0014788500000000, 0.0008579900000000 ] - [ 0.0037525400000000, -0.0003782300000000, 0.0021530200000000 ] - [ -0.0027897900000000, 0.0000935700000000, -0.0005371100000000 ] - [ 0.0338102600000000, 0.0000000000000000, 0.0028860400000000 ] - [ -0.0178061800000000, 0.0000000000000000, 0.0038176800000000 ] - [ 0.0016614400000000, 0.0000000000000000, 0.0015330500000000 ] - [ -0.0018434300000000, 0.0000000000000000, -0.0026897400000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1763768700000000, 0.0000000000000000, 0.0200665100000000 ] - [ -0.0171366900000000, 0.0000000000000000, -0.0010747600000000 ] - [ 0.0060499300000000, 0.0000000000000000, 0.0002903000000000 ] - [ -0.0049359600000000, 0.0000000000000000, -0.0000724800000000 ] - [ -0.0133490500000000, 0.0000000000000000, 0.0179087800000000 ] - [ -0.0132950600000000, 0.0000000000000000, -0.0184126100000000 ] - [ -0.0064387100000000, 0.0000000000000000, -0.0186017300000000 ] - [ -0.0064859900000000, 0.0000000000000000, 0.0131895800000000 ] - [ -0.0002608300000000, 0.0000000000000000, -0.0058676800000000 ] - [ -0.0050906500000000, 0.0000000000000000, 0.0036509000000000 ] - [ -0.0002918300000000, 0.0000000000000000, 0.0053906600000000 ] - [ -0.0051001300000000, 0.0000000000000000, -0.0039063600000000 ] - [ -0.0088640400000000, 0.0000000000000000, -0.0000829000000000 ] - [ 0.0206908600000000, 0.0000000000000000, 0.0077674200000000 ] - [ -0.0039245400000000, 0.0000000000000000, 0.0001596800000000 ] - [ 0.0052284700000000, 0.0000000000000000, -0.0010838200000000 ] - [ -0.0239707000000000, 0.0321583100000000, 0.0002419700000000 ] - [ -0.0168735000000000, -0.0111031200000000, 0.0026484600000000 ] - [ 0.0004656100000000, 0.0004874800000000, 0.0001747100000000 ] - [ -0.0016017900000000, -0.0003798100000000, -0.0005310900000000 ] - [ -0.0239707000000000, -0.0321583100000000, 0.0002419700000000 ] - [ -0.0168735000000000, 0.0111031200000000, 0.0026484600000000 ] - [ 0.0004656100000000, -0.0004874800000000, 0.0001747100000000 ] - [ -0.0016017900000000, 0.0003798100000000, -0.0005310900000000 ] - [ -0.0059827900000000, 0.0003623400000000, -0.0005334700000000 ] - [ 0.0120323700000000, -0.0063253100000000, 0.0014197600000000 ] - [ -0.0062232300000000, 0.0002619500000000, 0.0004760300000000 ] - [ 0.0202199800000000, -0.0034408300000000, -0.0075796600000000 ] - [ -0.0059827900000000, -0.0003623400000000, -0.0005334700000000 ] - [ 0.0120323700000000, 0.0063253100000000, 0.0014197600000000 ] - [ -0.0062232300000000, -0.0002619500000000, 0.0004760300000000 ] - [ 0.0202199800000000, 0.0034408300000000, -0.0075796600000000 ] - [ 0.0028205400000000, 0.0000000000000000, -0.0000677400000000 ] - [ 0.0030966800000000, 0.0000000000000000, -0.0003892500000000 ] - [ 0.0002542100000000, 0.0000000000000000, 0.0008345600000000 ] - [ 0.0001447300000000, 0.0000000000000000, 0.0000949200000000 ] - [ 0.0090096600000000, 0.0017680800000000, -0.0027159400000000 ] - [ -0.0250394100000000, 0.0101200700000000, -0.0069888900000000 ] - [ 0.0026358000000000, 0.0009156000000000, 0.0012559800000000 ] - [ -0.0018621200000000, -0.0010367800000000, -0.0018191700000000 ] - [ 0.0090096600000000, -0.0017680800000000, -0.0027159400000000 ] - [ -0.0250394100000000, -0.0101200700000000, -0.0069888900000000 ] - [ 0.0026358000000000, -0.0009156000000000, 0.0012559800000000 ] - [ -0.0018621200000000, 0.0010367800000000, -0.0018191700000000 ] - [ -0.0138565500000000, -0.0033366400000000, -0.0063533500000000 ] - [ 0.0073918000000000, 0.0010875200000000, 0.0021262000000000 ] - [ -0.0036419200000000, 0.0005405800000000, 0.0012942100000000 ] - [ 0.0029386700000000, 0.0002136500000000, -0.0006824400000000 ] - [ -0.0138565500000000, 0.0033366400000000, -0.0063533500000000 ] - [ 0.0073918000000000, -0.0010875200000000, 0.0021262000000000 ] - [ -0.0036419200000000, -0.0005405800000000, 0.0012942100000000 ] - [ 0.0029386700000000, -0.0002136500000000, -0.0006824400000000 ] - [ -0.0093704500000000, 0.0000000000000000, 0.0023683900000000 ] - [ 0.0038754700000000, 0.0000000000000000, -0.0009498700000000 ] - [ -0.0052195000000000, 0.0000000000000000, 0.0029872600000000 ] - [ 0.0039021400000000, 0.0000000000000000, -0.0003067800000000 ] - [ 0.0058214900000000, 0.0000000000000000, -0.0001357300000000 ] - [ -0.0142289900000000, 0.0000000000000000, 0.0091490600000000 ] - [ 0.0044709300000000, 0.0000000000000000, -0.0010594000000000 ] - [ -0.0086360900000000, 0.0000000000000000, 0.0058983100000000 ] - [ 0.0048788200000000, -0.0037734400000000, 0.0029677600000000 ] - [ 0.0000866400000000, 0.0055607200000000, -0.0060895800000000 ] - [ 0.0021601300000000, -0.0006293900000000, -0.0014756600000000 ] - [ -0.0001741400000000, 0.0017794800000000, 0.0040701400000000 ] - [ 0.0048788200000000, 0.0037734400000000, 0.0029677600000000 ] - [ 0.0000866400000000, -0.0055607200000000, -0.0060895800000000 ] - [ 0.0021601300000000, 0.0006293900000000, -0.0014756600000000 ] - [ -0.0001741400000000, -0.0017794800000000, 0.0040701400000000 ] - [ -0.0131824400000000, -0.0096994800000000, 0.0050693500000000 ] - [ 0.0058464300000000, 0.0014992700000000, -0.0008893900000000 ] - [ -0.0037379300000000, -0.0003319000000000, -0.0021992600000000 ] - [ 0.0028156400000000, 0.0001357100000000, 0.0004870300000000 ] - [ -0.0131824400000000, 0.0096994800000000, 0.0050693500000000 ] - [ 0.0058464300000000, -0.0014992700000000, -0.0008893900000000 ] - [ -0.0037379300000000, 0.0003319000000000, -0.0021992600000000 ] - [ 0.0028156400000000, -0.0001357100000000, 0.0004870300000000 ] - [ -0.0365236300000000, 0.0000000000000000, -0.0036948900000000 ] - [ 0.0175883200000000, 0.0000000000000000, -0.0038139000000000 ] - [ -0.0016882900000000, 0.0000000000000000, -0.0016082300000000 ] - [ 0.0018496800000000, 0.0000000000000000, 0.0026243900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002515800000000, -0.1418020500000000, -0.0009660500000000 ] - [ 0.0000279700000000, -0.0021121200000000, -0.0000330900000000 ] - [ 0.0000086500000000, -0.0019018000000000, 0.0000106900000000 ] - [ 0.0000070500000000, -0.0004958000000000, -0.0000169800000000 ] - [ 0.0000131700000000, -0.0119276600000000, -0.0000090300000000 ] - [ -0.0000064900000000, -0.0119287200000000, 0.0000213200000000 ] - [ 0.0000239500000000, -0.0041344700000000, 0.0000805200000000 ] - [ -0.0000507100000000, -0.0041319500000000, 0.0000400400000000 ] - [ -0.0000326700000000, 0.0097975700000000, -0.0000485300000000 ] - [ 0.0000142800000000, 0.0041154600000000, -0.0000352200000000 ] - [ -0.0000190100000000, 0.0097932300000000, -0.0000038000000000 ] - [ 0.0000005400000000, 0.0041133300000000, -0.0000140000000000 ] - [ -0.0000052600000000, 0.0019000400000000, 0.0000194200000000 ] - [ 0.0000680900000000, 0.0428751300000000, 0.0000122900000000 ] - [ 0.0000001700000000, 0.0006678500000000, 0.0000209500000000 ] - [ 0.0000011500000000, 0.0020304800000000, 0.0000235000000000 ] - [ -0.0307130600000000, 0.0090043200000000, -0.0020533100000000 ] - [ 0.0143635700000000, 0.0035593200000000, -0.0035915600000000 ] - [ -0.0010739700000000, 0.0000313700000000, 0.0001497500000000 ] - [ 0.0006041600000000, -0.0001884600000000, 0.0004858300000000 ] - [ 0.0303852200000000, 0.0091027400000000, 0.0020390000000000 ] - [ -0.0142822300000000, 0.0035869500000000, 0.0035898400000000 ] - [ 0.0010658400000000, 0.0000339500000000, -0.0001413700000000 ] - [ -0.0006096300000000, -0.0001840600000000, -0.0004763200000000 ] - [ -0.0003726300000000, -0.0002283300000000, -0.0006293300000000 ] - [ 0.0046186700000000, 0.0014462100000000, -0.0192407700000000 ] - [ 0.0001720500000000, 0.0002729000000000, 0.0009790200000000 ] - [ 0.0024359800000000, 0.0098672500000000, 0.0246009900000000 ] - [ 0.0003800800000000, -0.0002075500000000, 0.0006238400000000 ] - [ -0.0045806400000000, 0.0016111900000000, 0.0190795500000000 ] - [ -0.0001613100000000, 0.0002753600000000, -0.0009792400000000 ] - [ -0.0024163000000000, 0.0098690100000000, -0.0243890200000000 ] - [ 0.0000324100000000, -0.0078160700000000, 0.0000170200000000 ] - [ -0.0000131400000000, -0.0072162700000000, 0.0000141700000000 ] - [ 0.0000068000000000, -0.0003682900000000, 0.0000264800000000 ] - [ 0.0000047700000000, -0.0007652900000000, 0.0000284800000000 ] - [ -0.0020559700000000, 0.0004801900000000, -0.0004247300000000 ] - [ -0.0099190200000000, 0.0260136500000000, -0.0095982500000000 ] - [ -0.0002333900000000, 0.0001436700000000, -0.0000792300000000 ] - [ -0.0004063500000000, 0.0007836000000000, -0.0000607200000000 ] - [ 0.0020256800000000, 0.0004636600000000, 0.0004884700000000 ] - [ 0.0107835600000000, 0.0268497600000000, 0.0102741700000000 ] - [ 0.0002091700000000, 0.0001077300000000, 0.0001116900000000 ] - [ 0.0004091900000000, 0.0007776700000000, 0.0000734800000000 ] - [ 0.0046480300000000, 0.0097229200000000, -0.0045614300000000 ] - [ -0.0033773500000000, 0.0003921300000000, -0.0012351800000000 ] - [ 0.0007765300000000, 0.0010049700000000, 0.0027751400000000 ] - [ -0.0001842400000000, 0.0000344500000000, 0.0001635100000000 ] - [ -0.0049209400000000, 0.0093187800000000, 0.0048369900000000 ] - [ 0.0033489600000000, 0.0004368500000000, 0.0011954200000000 ] - [ -0.0008055900000000, 0.0010073400000000, -0.0028078200000000 ] - [ 0.0001630700000000, 0.0000625200000000, -0.0002039800000000 ] - [ 0.0000092900000000, -0.0109652700000000, -0.0000546400000000 ] - [ 0.0000018100000000, -0.0009481000000000, -0.0000296100000000 ] - [ 0.0000061500000000, -0.0056408200000000, -0.0000033400000000 ] - [ 0.0000011400000000, -0.0004084500000000, -0.0000236400000000 ] - [ -0.0000161200000000, 0.0005911400000000, 0.0000235200000000 ] - [ 0.0000030100000000, 0.0148819800000000, 0.0000082100000000 ] - [ -0.0000036400000000, 0.0005990100000000, 0.0000278900000000 ] - [ 0.0000047600000000, 0.0086495100000000, 0.0000295800000000 ] - [ 0.0027067200000000, 0.0000357000000000, 0.0009010800000000 ] - [ -0.0057868400000000, -0.0045628300000000, 0.0053674000000000 ] - [ 0.0006845100000000, -0.0002716000000000, -0.0006267100000000 ] - [ -0.0010380500000000, -0.0009670600000000, -0.0032547600000000 ] - [ -0.0026610100000000, -0.0000432800000000, -0.0008574100000000 ] - [ 0.0057311800000000, -0.0046156500000000, -0.0052471700000000 ] - [ -0.0006691400000000, -0.0003159900000000, 0.0006707200000000 ] - [ 0.0010490500000000, -0.0010188700000000, 0.0032883900000000 ] - [ 0.0050670100000000, -0.0116315200000000, 0.0091585400000000 ] - [ -0.0005558300000000, -0.0000593000000000, 0.0000137500000000 ] - [ -0.0005794700000000, -0.0011942800000000, -0.0023104100000000 ] - [ -0.0001381100000000, -0.0001281200000000, -0.0002628900000000 ] - [ -0.0051280200000000, -0.0121327700000000, -0.0092867000000000 ] - [ 0.0005595500000000, -0.0001171400000000, -0.0000517800000000 ] - [ 0.0006074100000000, -0.0012445000000000, 0.0022555700000000 ] - [ 0.0001516200000000, -0.0001741800000000, 0.0002178700000000 ] - [ -0.0001189100000000, 0.0179295100000000, -0.0000509000000000 ] - [ 0.0000144000000000, 0.0062241600000000, -0.0000175200000000 ] - [ -0.0000038800000000, 0.0012120300000000, -0.0000302500000000 ] - [ -0.0000059000000000, 0.0001719900000000, -0.0000373900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0210975600000000, 0.0000000000000000, -0.1583893300000000 ] - [ 0.0010673300000000, 0.0000000000000000, -0.0054425200000000 ] - [ -0.0003041800000000, 0.0000000000000000, 0.0207658600000000 ] - [ 0.0000560000000000, 0.0000000000000000, 0.0045517700000000 ] - [ -0.0185670300000000, 0.0000000000000000, 0.0079204400000000 ] - [ 0.0178522400000000, 0.0000000000000000, 0.0078983400000000 ] - [ 0.0131543700000000, 0.0000000000000000, 0.0092731800000000 ] - [ -0.0184587200000000, 0.0000000000000000, 0.0092465300000000 ] - [ 0.0053931000000000, 0.0000000000000000, 0.0051271200000000 ] - [ -0.0038773500000000, 0.0000000000000000, 0.0013283700000000 ] - [ -0.0058602200000000, 0.0000000000000000, 0.0050905600000000 ] - [ 0.0036748100000000, 0.0000000000000000, 0.0013013300000000 ] - [ 0.0001060900000000, 0.0000000000000000, -0.0045703500000000 ] - [ -0.0077682800000000, 0.0000000000000000, -0.0213999700000000 ] - [ -0.0001404200000000, 0.0000000000000000, 0.0041512200000000 ] - [ 0.0011042900000000, 0.0000000000000000, 0.0092278300000000 ] - [ 0.0015687900000000, -0.0036686300000000, -0.0209360900000000 ] - [ 0.0037438600000000, 0.0000035500000000, -0.0121060400000000 ] - [ 0.0001208000000000, 0.0002782300000000, 0.0066602100000000 ] - [ -0.0003080400000000, 0.0002055700000000, 0.0055964700000000 ] - [ 0.0015687900000000, 0.0036686300000000, -0.0209360900000000 ] - [ 0.0037438600000000, -0.0000035500000000, -0.0121060400000000 ] - [ 0.0001208000000000, -0.0002782300000000, 0.0066602100000000 ] - [ -0.0003080400000000, -0.0002055700000000, 0.0055964700000000 ] - [ 0.0004035200000000, -0.0001938800000000, 0.0003170000000000 ] - [ -0.0024905400000000, -0.0235856200000000, 0.0196495700000000 ] - [ -0.0002993700000000, 0.0007580900000000, 0.0002649100000000 ] - [ 0.0051482300000000, 0.0221650100000000, 0.0220753900000000 ] - [ 0.0004035200000000, 0.0001938800000000, 0.0003170000000000 ] - [ -0.0024905400000000, 0.0235856200000000, 0.0196495700000000 ] - [ -0.0002993700000000, -0.0007580900000000, 0.0002649100000000 ] - [ 0.0051482300000000, -0.0221650100000000, 0.0220753900000000 ] - [ 0.0009147900000000, 0.0000000000000000, 0.0079782100000000 ] - [ -0.0007044900000000, 0.0000000000000000, 0.0053178100000000 ] - [ -0.0008092200000000, 0.0000000000000000, -0.0046761500000000 ] - [ -0.0003907700000000, 0.0000000000000000, -0.0034510200000000 ] - [ 0.0017968700000000, -0.0007879300000000, 0.0040821300000000 ] - [ 0.0058078800000000, -0.0074253600000000, 0.0181103800000000 ] - [ -0.0007503700000000, -0.0001649600000000, -0.0023764500000000 ] - [ 0.0023822900000000, -0.0025734900000000, -0.0084244300000000 ] - [ 0.0017968700000000, 0.0007879300000000, 0.0040821300000000 ] - [ 0.0058078800000000, 0.0074253600000000, 0.0181103800000000 ] - [ -0.0007503700000000, 0.0001649600000000, -0.0023764500000000 ] - [ 0.0023822900000000, 0.0025734900000000, -0.0084244300000000 ] - [ 0.0071147900000000, -0.0040401600000000, 0.0099460900000000 ] - [ -0.0032866600000000, -0.0005043400000000, 0.0013705100000000 ] - [ -0.0040811100000000, 0.0015376600000000, -0.0079056300000000 ] - [ 0.0017361700000000, 0.0011647300000000, -0.0025881200000000 ] - [ 0.0071147900000000, 0.0040401600000000, 0.0099460900000000 ] - [ -0.0032866600000000, 0.0005043400000000, 0.0013705100000000 ] - [ -0.0040811100000000, -0.0015376600000000, -0.0079056300000000 ] - [ 0.0017361700000000, -0.0011647300000000, -0.0025881200000000 ] - [ -0.0011540000000000, 0.0000000000000000, -0.0003508100000000 ] - [ -0.0004988600000000, 0.0000000000000000, 0.0007769700000000 ] - [ 0.0009702000000000, 0.0000000000000000, -0.0045126200000000 ] - [ 0.0005314300000000, 0.0000000000000000, -0.0011325500000000 ] - [ -0.0014798500000000, 0.0000000000000000, 0.0005532400000000 ] - [ -0.0037956000000000, 0.0000000000000000, 0.0480204300000000 ] - [ 0.0018680000000000, 0.0000000000000000, -0.0013909800000000 ] - [ -0.0047046500000000, 0.0000000000000000, -0.0225295700000000 ] - [ -0.0030991500000000, 0.0012409800000000, 0.0010113200000000 ] - [ 0.0065951100000000, 0.0061322000000000, 0.0040813200000000 ] - [ 0.0023134200000000, -0.0005443300000000, -0.0028097300000000 ] - [ -0.0025990300000000, -0.0025651300000000, -0.0049202800000000 ] - [ -0.0030991500000000, -0.0012409800000000, 0.0010113200000000 ] - [ 0.0065951100000000, -0.0061322000000000, 0.0040813200000000 ] - [ 0.0023134200000000, 0.0005443300000000, -0.0028097300000000 ] - [ -0.0025990300000000, 0.0025651300000000, -0.0049202800000000 ] - [ -0.0038994200000000, 0.0111896600000000, 0.0085533400000000 ] - [ 0.0004810300000000, 0.0001844800000000, 0.0021944800000000 ] - [ 0.0008637800000000, -0.0016312500000000, -0.0065359100000000 ] - [ -0.0001800000000000, -0.0001492600000000, -0.0018670300000000 ] - [ -0.0038994200000000, -0.0111896600000000, 0.0085533400000000 ] - [ 0.0004810300000000, -0.0001844800000000, 0.0021944800000000 ] - [ 0.0008637800000000, 0.0016312500000000, -0.0065359100000000 ] - [ -0.0001800000000000, 0.0001492600000000, -0.0018670300000000 ] - [ 0.0028379400000000, 0.0000000000000000, 0.0148077300000000 ] - [ 0.0034190300000000, 0.0000000000000000, 0.0081547900000000 ] - [ 0.0000686400000000, 0.0000000000000000, -0.0053803100000000 ] - [ -0.0015727200000000, 0.0000000000000000, -0.0051524200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0199279800000000, 0.0000000000000000, 0.1613041900000000 ] - [ -0.0010522900000000, 0.0000000000000000, 0.0054068400000000 ] - [ 0.0002810700000000, 0.0000000000000000, -0.0207936800000000 ] - [ -0.0000392700000000, 0.0000000000000000, -0.0046117600000000 ] - [ 0.0184780300000000, 0.0000000000000000, -0.0078944300000000 ] - [ -0.0177025900000000, 0.0000000000000000, -0.0079153300000000 ] - [ -0.0133045600000000, 0.0000000000000000, -0.0092196500000000 ] - [ 0.0186270000000000, 0.0000000000000000, -0.0092468900000000 ] - [ -0.0054231800000000, 0.0000000000000000, -0.0051397400000000 ] - [ 0.0038965800000000, 0.0000000000000000, -0.0013567700000000 ] - [ 0.0058646600000000, 0.0000000000000000, -0.0051753100000000 ] - [ -0.0036858400000000, 0.0000000000000000, -0.0013828400000000 ] - [ -0.0001070100000000, 0.0000000000000000, 0.0046242500000000 ] - [ 0.0077582100000000, 0.0000000000000000, 0.0215254500000000 ] - [ 0.0001425400000000, 0.0000000000000000, -0.0041297000000000 ] - [ -0.0011147900000000, 0.0000000000000000, -0.0092105100000000 ] - [ -0.0014312600000000, 0.0035284200000000, 0.0209795600000000 ] - [ -0.0038053000000000, -0.0000409200000000, 0.0121660300000000 ] - [ -0.0001489400000000, -0.0002676400000000, -0.0066955300000000 ] - [ 0.0003313200000000, -0.0001980900000000, -0.0056154100000000 ] - [ -0.0014312600000000, -0.0035284200000000, 0.0209795600000000 ] - [ -0.0038053000000000, 0.0000409200000000, 0.0121660300000000 ] - [ -0.0001489400000000, 0.0002676400000000, -0.0066955300000000 ] - [ 0.0003313200000000, 0.0001980900000000, -0.0056154100000000 ] - [ -0.0003926700000000, 0.0001911800000000, -0.0002991500000000 ] - [ 0.0025122100000000, 0.0239294500000000, -0.0198397100000000 ] - [ 0.0003097800000000, -0.0007616100000000, -0.0002758000000000 ] - [ -0.0051148300000000, -0.0218326100000000, -0.0219746500000000 ] - [ -0.0003926700000000, -0.0001911800000000, -0.0002991500000000 ] - [ 0.0025122100000000, -0.0239294500000000, -0.0198397100000000 ] - [ 0.0003097800000000, 0.0007616100000000, -0.0002758000000000 ] - [ -0.0051148300000000, 0.0218326100000000, -0.0219746500000000 ] - [ -0.0009026000000000, 0.0000000000000000, -0.0079466800000000 ] - [ 0.0007323700000000, 0.0000000000000000, -0.0052965600000000 ] - [ 0.0008293600000000, 0.0000000000000000, 0.0047362700000000 ] - [ 0.0003892000000000, 0.0000000000000000, 0.0035102400000000 ] - [ -0.0018292100000000, 0.0008282200000000, -0.0040382700000000 ] - [ -0.0054844800000000, 0.0071575300000000, -0.0179328400000000 ] - [ 0.0007402500000000, 0.0002113900000000, 0.0024183800000000 ] - [ -0.0024223800000000, 0.0026343100000000, 0.0084959300000000 ] - [ -0.0018292100000000, -0.0008282200000000, -0.0040382700000000 ] - [ -0.0054844800000000, -0.0071575300000000, -0.0179328400000000 ] - [ 0.0007402500000000, -0.0002113900000000, 0.0024183800000000 ] - [ -0.0024223800000000, -0.0026343100000000, 0.0084959300000000 ] - [ -0.0074567200000000, 0.0043795900000000, -0.0094535100000000 ] - [ 0.0032846800000000, 0.0004507500000000, -0.0013986100000000 ] - [ 0.0041183400000000, -0.0016185400000000, 0.0078982500000000 ] - [ -0.0017763900000000, -0.0012214700000000, 0.0025508100000000 ] - [ -0.0074567200000000, -0.0043795900000000, -0.0094535100000000 ] - [ 0.0032846800000000, -0.0004507500000000, -0.0013986100000000 ] - [ 0.0041183400000000, 0.0016185400000000, 0.0078982500000000 ] - [ -0.0017763900000000, 0.0012214700000000, 0.0025508100000000 ] - [ 0.0011548300000000, 0.0000000000000000, 0.0003184500000000 ] - [ 0.0004990100000000, 0.0000000000000000, -0.0008275700000000 ] - [ -0.0009514500000000, 0.0000000000000000, 0.0044450600000000 ] - [ -0.0005331100000000, 0.0000000000000000, 0.0010754600000000 ] - [ 0.0014770200000000, 0.0000000000000000, -0.0005155900000000 ] - [ 0.0046756000000000, 0.0000000000000000, -0.0515686500000000 ] - [ -0.0018810900000000, 0.0000000000000000, 0.0014609300000000 ] - [ 0.0046281200000000, 0.0000000000000000, 0.0223671300000000 ] - [ 0.0031166500000000, -0.0011854100000000, -0.0009877100000000 ] - [ -0.0066315300000000, -0.0061523100000000, -0.0040886800000000 ] - [ -0.0023084700000000, 0.0005868600000000, 0.0028797300000000 ] - [ 0.0026012400000000, 0.0025880000000000, 0.0049923000000000 ] - [ 0.0031166500000000, 0.0011854100000000, -0.0009877100000000 ] - [ -0.0066315300000000, 0.0061523100000000, -0.0040886800000000 ] - [ -0.0023084700000000, -0.0005868600000000, 0.0028797300000000 ] - [ 0.0026012400000000, -0.0025880000000000, 0.0049923000000000 ] - [ 0.0039152400000000, -0.0111245700000000, -0.0087829700000000 ] - [ -0.0004673100000000, -0.0001332000000000, -0.0022510400000000 ] - [ -0.0008176800000000, 0.0016510200000000, 0.0065267000000000 ] - [ 0.0001890200000000, 0.0001924900000000, 0.0018366200000000 ] - [ 0.0039152400000000, 0.0111245700000000, -0.0087829700000000 ] - [ -0.0004673100000000, 0.0001332000000000, -0.0022510400000000 ] - [ -0.0008176800000000, -0.0016510200000000, 0.0065267000000000 ] - [ 0.0001890200000000, -0.0001924900000000, 0.0018366200000000 ] - [ -0.0028320900000000, 0.0000000000000000, -0.0149475700000000 ] - [ -0.0033930300000000, 0.0000000000000000, -0.0082712200000000 ] - [ -0.0000465400000000, 0.0000000000000000, 0.0053458800000000 ] - [ 0.0015447600000000, 0.0000000000000000, 0.0051094200000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0239933100000000, -0.0307505500000000, 0.0014966000000000 ] - [ 0.0168520900000000, 0.0142705400000000, 0.0037620900000000 ] - [ -0.0004550400000000, -0.0010710900000000, 0.0001058400000000 ] - [ 0.0015943400000000, 0.0006069500000000, -0.0003436000000000 ] - [ -0.0201880800000000, 0.0024573800000000, -0.0051600500000000 ] - [ 0.0062249100000000, 0.0001657500000000, 0.0003350500000000 ] - [ -0.0120387800000000, 0.0046143700000000, 0.0025686800000000 ] - [ 0.0059830500000000, -0.0003717800000000, -0.0003801600000000 ] - [ -0.0202636800000000, 0.0023993200000000, -0.0051015300000000 ] - [ 0.0062197300000000, 0.0001690600000000, 0.0002769000000000 ] - [ -0.0120719100000000, 0.0045818600000000, 0.0024359200000000 ] - [ 0.0059773000000000, -0.0003753600000000, -0.0004136600000000 ] - [ 0.0237459200000000, -0.0303466200000000, 0.0015024600000000 ] - [ 0.0169533100000000, 0.0143747200000000, 0.0037856600000000 ] - [ -0.0004507000000000, -0.0010700100000000, 0.0001619800000000 ] - [ 0.0015786100000000, 0.0006043600000000, -0.0002975800000000 ] - [ -0.1891765700000000, 0.0278685100000000, -0.0080143900000000 ] - [ 0.0084907000000000, -0.0006634200000000, -0.0000072800000000 ] - [ -0.0057871800000000, 0.0003033700000000, -0.0000333700000000 ] - [ 0.0031066100000000, -0.0000421000000000, -0.0000081500000000 ] - [ -0.0047768500000000, -0.0023267900000000, 0.0013793900000000 ] - [ 0.0054941700000000, 0.0009032300000000, -0.0007046000000000 ] - [ -0.0023943200000000, 0.0000047200000000, 0.0002077100000000 ] - [ 0.0027951200000000, 0.0000687000000000, 0.0000644200000000 ] - [ 0.0095862600000000, 0.0009144500000000, 0.0081208700000000 ] - [ 0.0096088200000000, -0.0026414400000000, -0.0142344600000000 ] - [ 0.0095512900000000, -0.0026658700000000, -0.0141908800000000 ] - [ 0.0095696300000000, 0.0008935700000000, 0.0081748300000000 ] - [ -0.0000739200000000, 0.0007085900000000, 0.0016486400000000 ] - [ -0.0000911500000000, -0.0001402900000000, -0.0015732000000000 ] - [ -0.0000786300000000, -0.0001312700000000, -0.0015723200000000 ] - [ -0.0000950000000000, 0.0007192400000000, 0.0016543100000000 ] - [ 0.0211461100000000, -0.0005884600000000, 0.0009462400000000 ] - [ -0.0052559500000000, 0.0002380600000000, -0.0007901700000000 ] - [ 0.0023750300000000, 0.0005561000000000, 0.0012090000000000 ] - [ -0.0020153300000000, -0.0000278800000000, -0.0004730400000000 ] - [ 0.0033540100000000, -0.0024405200000000, 0.0002579300000000 ] - [ -0.0038404700000000, 0.0001630200000000, -0.0014294300000000 ] - [ 0.0012704300000000, -0.0002885700000000, -0.0009291100000000 ] - [ -0.0015024600000000, -0.0000594500000000, 0.0010125500000000 ] - [ 0.0247480000000000, -0.0012448600000000, -0.0037746200000000 ] - [ -0.0075184700000000, 0.0010211300000000, -0.0017674300000000 ] - [ 0.0004999600000000, -0.0013692000000000, -0.0041423200000000 ] - [ -0.0017167300000000, 0.0001426600000000, 0.0012005900000000 ] - [ 0.0301103200000000, -0.0005075700000000, 0.0087951400000000 ] - [ -0.0083216600000000, -0.0001643100000000, 0.0010478300000000 ] - [ 0.0051998500000000, 0.0014061700000000, 0.0043467300000000 ] - [ -0.0027406600000000, -0.0002161700000000, -0.0006068600000000 ] - [ 0.0039446000000000, 0.0030054700000000, -0.0006668200000000 ] - [ -0.0034733700000000, -0.0004455400000000, 0.0007082000000000 ] - [ 0.0028555900000000, -0.0001882700000000, 0.0000276100000000 ] - [ -0.0024070900000000, 0.0001454800000000, -0.0005150300000000 ] - [ -0.0007133300000000, -0.0036363000000000, -0.0032425600000000 ] - [ -0.0034699900000000, 0.0044186700000000, 0.0039968100000000 ] - [ -0.0005857800000000, -0.0044781500000000, 0.0055513200000000 ] - [ -0.0025450900000000, 0.0020314400000000, -0.0023703300000000 ] - [ -0.0007364800000000, -0.0036273100000000, -0.0031645600000000 ] - [ -0.0034843700000000, 0.0044386100000000, 0.0040769200000000 ] - [ -0.0006006300000000, -0.0044800200000000, 0.0056174000000000 ] - [ -0.0025306800000000, 0.0020192800000000, -0.0023032700000000 ] - [ 0.0293902500000000, -0.0002052600000000, 0.0077744400000000 ] - [ -0.0082778800000000, -0.0001249700000000, 0.0010963900000000 ] - [ 0.0052041200000000, 0.0014403000000000, 0.0043588300000000 ] - [ -0.0027180600000000, -0.0001717300000000, -0.0005725600000000 ] - [ 0.0039331200000000, 0.0029548600000000, -0.0006478500000000 ] - [ -0.0034512500000000, -0.0004900100000000, 0.0007528000000000 ] - [ 0.0028670400000000, -0.0002303100000000, 0.0000673100000000 ] - [ -0.0023844600000000, 0.0001001200000000, -0.0004842100000000 ] - [ 0.0270762600000000, -0.0007232000000000, -0.0053078800000000 ] - [ -0.0074813700000000, 0.0010559600000000, -0.0017856700000000 ] - [ 0.0005249800000000, -0.0013220900000000, -0.0041599700000000 ] - [ -0.0017007500000000, 0.0001862900000000, 0.0011587300000000 ] - [ 0.0034149000000000, -0.0025075400000000, 0.0002091300000000 ] - [ -0.0038174500000000, 0.0001142900000000, -0.0014542200000000 ] - [ 0.0012957700000000, -0.0003292800000000, -0.0009642600000000 ] - [ -0.0014878100000000, -0.0001035000000000, 0.0009660900000000 ] - [ 0.0211045300000000, -0.0002675000000000, 0.0009605500000000 ] - [ -0.0052602900000000, 0.0002362000000000, -0.0008481000000000 ] - [ 0.0023668500000000, 0.0005580700000000, 0.0011511600000000 ] - [ -0.0020271700000000, -0.0000263100000000, -0.0005355200000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0317582900000000, 0.0090598600000000, -0.0036047200000000 ] - [ 0.0111670700000000, 0.0035979800000000, 0.0000131100000000 ] - [ -0.0004803900000000, 0.0000351000000000, 0.0002487200000000 ] - [ 0.0003817900000000, -0.0001827000000000, 0.0001744400000000 ] - [ 0.0033900200000000, 0.0098831400000000, -0.0218760500000000 ] - [ -0.0002558600000000, 0.0002772800000000, -0.0007374800000000 ] - [ 0.0062508200000000, 0.0015424800000000, 0.0237263800000000 ] - [ -0.0003591800000000, -0.0002122200000000, 0.0002140700000000 ] - [ 0.0034070800000000, 0.0098559900000000, -0.0221207400000000 ] - [ -0.0002650700000000, 0.0002713300000000, -0.0007790100000000 ] - [ 0.0062498000000000, 0.0015109800000000, 0.0237877200000000 ] - [ -0.0003643000000000, -0.0002203800000000, 0.0001706900000000 ] - [ -0.0320120700000000, 0.0090502800000000, -0.0035941800000000 ] - [ 0.0112167300000000, 0.0035490600000000, 0.0000287700000000 ] - [ -0.0004876000000000, 0.0000264100000000, 0.0002960800000000 ] - [ 0.0003770300000000, -0.0001910000000000, 0.0002266700000000 ] - [ 0.0278878000000000, -0.2102707300000000, 0.0068074500000000 ] - [ -0.0006638500000000, -0.0011989600000000, 0.0016913600000000 ] - [ 0.0003009500000000, -0.0015790200000000, 0.0001886000000000 ] - [ -0.0000400100000000, -0.0001738500000000, -0.0000250300000000 ] - [ 0.0023253200000000, 0.0410206200000000, -0.0081828900000000 ] - [ -0.0009045100000000, 0.0009921900000000, 0.0008673500000000 ] - [ -0.0000043600000000, 0.0018644400000000, 0.0011591500000000 ] - [ -0.0000700200000000, 0.0002078800000000, 0.0001028500000000 ] - [ -0.0026415800000000, -0.0020191700000000, -0.0019389400000000 ] - [ 0.0008957500000000, -0.0020180400000000, -0.0030193100000000 ] - [ 0.0009150100000000, -0.0020453500000000, -0.0030470800000000 ] - [ -0.0026678300000000, -0.0020448600000000, -0.0019560700000000 ] - [ 0.0001285600000000, 0.0017793100000000, -0.0008342900000000 ] - [ -0.0007063300000000, 0.0017791200000000, -0.0001350800000000 ] - [ -0.0007204600000000, 0.0017910800000000, -0.0001213600000000 ] - [ 0.0001459400000000, 0.0017896500000000, -0.0008225800000000 ] - [ 0.0000367400000000, 0.0415214500000000, 0.0032669400000000 ] - [ -0.0000738700000000, 0.0000546900000000, -0.0005987200000000 ] - [ 0.0006083400000000, 0.0000408500000000, 0.0011462600000000 ] - [ 0.0000050300000000, -0.0000108400000000, 0.0002238600000000 ] - [ -0.0007103000000000, -0.0102451900000000, 0.0019189000000000 ] - [ 0.0010455100000000, -0.0022171900000000, 0.0008509500000000 ] - [ -0.0008661000000000, -0.0017089400000000, -0.0006059300000000 ] - [ 0.0001096700000000, -0.0003538000000000, -0.0001179100000000 ] - [ 0.0004600200000000, 0.0189587800000000, -0.0007811600000000 ] - [ 0.0018188300000000, 0.0022757700000000, 0.0000772200000000 ] - [ -0.0006782900000000, 0.0023096700000000, 0.0010613300000000 ] - [ 0.0000702500000000, 0.0004036300000000, 0.0000038800000000 ] - [ -0.0014337300000000, 0.0206805700000000, -0.0010300100000000 ] - [ -0.0016354600000000, 0.0003922900000000, 0.0002124900000000 ] - [ 0.0008142600000000, 0.0023771700000000, 0.0007997600000000 ] - [ -0.0001482000000000, 0.0005272500000000, 0.0001213000000000 ] - [ 0.0000490200000000, -0.0101961100000000, 0.0031246800000000 ] - [ -0.0000998400000000, -0.0006285500000000, 0.0000693600000000 ] - [ 0.0007156300000000, -0.0019564500000000, -0.0005438800000000 ] - [ -0.0002139400000000, -0.0005288000000000, 0.0000739700000000 ] - [ -0.0022685300000000, 0.0012477700000000, -0.0015170900000000 ] - [ 0.0022509300000000, 0.0015521200000000, -0.0017582400000000 ] - [ -0.0005338600000000, -0.0005843400000000, 0.0004564500000000 ] - [ 0.0000565400000000, -0.0004835100000000, 0.0004877100000000 ] - [ -0.0022578100000000, 0.0012316300000000, -0.0014514300000000 ] - [ 0.0022263000000000, 0.0015380900000000, -0.0016864300000000 ] - [ -0.0005460900000000, -0.0006043600000000, 0.0005308200000000 ] - [ 0.0000565400000000, -0.0005005800000000, 0.0005557300000000 ] - [ -0.0013132300000000, 0.0206851400000000, -0.0008458900000000 ] - [ -0.0015954400000000, 0.0004364900000000, 0.0002493500000000 ] - [ 0.0008387600000000, 0.0024362800000000, 0.0008570200000000 ] - [ -0.0001296400000000, 0.0005758700000000, 0.0001619300000000 ] - [ 0.0000749800000000, -0.0102624400000000, 0.0031984200000000 ] - [ -0.0000832100000000, -0.0006703300000000, 0.0001099400000000 ] - [ 0.0007383000000000, -0.0020065600000000, -0.0005091300000000 ] - [ -0.0001965300000000, -0.0005761800000000, 0.0001086100000000 ] - [ 0.0003750300000000, 0.0189799300000000, -0.0007516800000000 ] - [ 0.0018255800000000, 0.0023320700000000, 0.0000426000000000 ] - [ -0.0006585900000000, 0.0023681200000000, 0.0010351200000000 ] - [ 0.0000883400000000, 0.0004509800000000, -0.0000335900000000 ] - [ -0.0007040500000000, -0.0103232900000000, 0.0019034300000000 ] - [ 0.0010735500000000, -0.0022691500000000, 0.0008154900000000 ] - [ -0.0008565600000000, -0.0017575200000000, -0.0006553200000000 ] - [ 0.0001291400000000, -0.0003999500000000, -0.0001615000000000 ] - [ 0.0003906800000000, 0.0371078100000000, 0.0020860900000000 ] - [ -0.0000831100000000, 0.0000464500000000, -0.0006606200000000 ] - [ 0.0005945000000000, 0.0000354900000000, 0.0010844600000000 ] - [ -0.0000040500000000, -0.0000101800000000, 0.0001658600000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0003132100000000, -0.0020030000000000, -0.0209991400000000 ] - [ -0.0026027800000000, -0.0035786000000000, -0.0121472700000000 ] - [ -0.0001624000000000, 0.0001420800000000, 0.0066526200000000 ] - [ 0.0005295400000000, 0.0004806300000000, 0.0055816200000000 ] - [ -0.0075729900000000, -0.0246336800000000, 0.0221422400000000 ] - [ 0.0004610200000000, -0.0009785900000000, 0.0002892200000000 ] - [ 0.0013444200000000, 0.0190397900000000, 0.0196859500000000 ] - [ -0.0005230200000000, 0.0006260200000000, 0.0003339500000000 ] - [ -0.0075185300000000, -0.0243539000000000, 0.0219077000000000 ] - [ 0.0004518300000000, -0.0009750600000000, 0.0002553200000000 ] - [ 0.0013811600000000, 0.0192776300000000, 0.0198038100000000 ] - [ -0.0005250500000000, 0.0006238700000000, 0.0002854700000000 ] - [ -0.0001738600000000, -0.0020903300000000, -0.0209172000000000 ] - [ -0.0026653100000000, -0.0036055200000000, -0.0121287200000000 ] - [ -0.0001835700000000, 0.0001485500000000, 0.0067034900000000 ] - [ 0.0005333400000000, 0.0004812500000000, 0.0056261400000000 ] - [ -0.0080557300000000, 0.0068526200000000, -0.1970995500000000 ] - [ -0.0000067900000000, 0.0016915100000000, -0.0050756500000000 ] - [ -0.0000324200000000, 0.0001917500000000, 0.0090407400000000 ] - [ -0.0000063800000000, -0.0000256400000000, 0.0026827200000000 ] - [ 0.0013807500000000, 0.0081810900000000, -0.0083515800000000 ] - [ -0.0007022700000000, -0.0008698800000000, -0.0020630800000000 ] - [ 0.0002080000000000, -0.0011588900000000, 0.0050363900000000 ] - [ 0.0000646100000000, -0.0001043400000000, 0.0023042200000000 ] - [ 0.0141969400000000, 0.0030460400000000, 0.0090110300000000 ] - [ -0.0081210100000000, 0.0019558400000000, 0.0090461700000000 ] - [ -0.0081733000000000, 0.0019370500000000, 0.0090274500000000 ] - [ 0.0142313800000000, 0.0030222600000000, 0.0090573700000000 ] - [ 0.0015732700000000, -0.0001332900000000, 0.0003527200000000 ] - [ -0.0016469600000000, -0.0008308500000000, 0.0003559900000000 ] - [ -0.0016504900000000, -0.0008273500000000, 0.0003383100000000 ] - [ 0.0015767200000000, -0.0001240400000000, 0.0003437800000000 ] - [ 0.0011546600000000, 0.0046358400000000, 0.0239749400000000 ] - [ 0.0011939000000000, -0.0003056100000000, 0.0024043300000000 ] - [ -0.0009322700000000, 0.0000016600000000, -0.0061313500000000 ] - [ -0.0003926200000000, 0.0000027100000000, -0.0018000500000000 ] - [ 0.0003766700000000, 0.0007786200000000, 0.0035271200000000 ] - [ -0.0001105100000000, 0.0006002900000000, 0.0023227600000000 ] - [ -0.0004805600000000, -0.0004966600000000, -0.0028924400000000 ] - [ 0.0005070400000000, 0.0002399400000000, -0.0017599000000000 ] - [ -0.0035113800000000, -0.0002026000000000, 0.0249042200000000 ] - [ -0.0043214300000000, -0.0002278900000000, 0.0048334200000000 ] - [ -0.0012558800000000, -0.0011613100000000, -0.0074787800000000 ] - [ 0.0007271700000000, -0.0003725400000000, -0.0020974100000000 ] - [ 0.0096948900000000, -0.0011999900000000, 0.0338797500000000 ] - [ 0.0041769700000000, -0.0002071400000000, 0.0004490100000000 ] - [ 0.0020853800000000, -0.0016818700000000, -0.0076836900000000 ] - [ -0.0009214500000000, -0.0003257700000000, -0.0015855700000000 ] - [ -0.0006392100000000, 0.0007909700000000, 0.0041156000000000 ] - [ 0.0009726700000000, 0.0004795300000000, 0.0007818800000000 ] - [ 0.0015999200000000, 0.0005249000000000, -0.0033350000000000 ] - [ -0.0008196500000000, 0.0003443300000000, -0.0013299400000000 ] - [ -0.0047065800000000, -0.0050632200000000, 0.0003441300000000 ] - [ 0.0024442800000000, -0.0032587500000000, 0.0005957900000000 ] - [ 0.0035940400000000, 0.0017907200000000, -0.0040986900000000 ] - [ -0.0037993000000000, 0.0032599600000000, -0.0040360100000000 ] - [ -0.0046984300000000, -0.0050398600000000, 0.0003946400000000 ] - [ 0.0024359500000000, -0.0032614800000000, 0.0006450400000000 ] - [ 0.0035954100000000, 0.0017824900000000, -0.0040194500000000 ] - [ -0.0037988200000000, 0.0032489700000000, -0.0039626100000000 ] - [ 0.0079987100000000, -0.0006329000000000, 0.0315911900000000 ] - [ 0.0042192000000000, -0.0001639300000000, 0.0004866600000000 ] - [ 0.0021272200000000, -0.0016439300000000, -0.0076668400000000 ] - [ -0.0009046600000000, -0.0002802800000000, -0.0015422600000000 ] - [ -0.0006293700000000, 0.0007224300000000, 0.0041306200000000 ] - [ 0.0009937400000000, 0.0004355800000000, 0.0008171800000000 ] - [ 0.0016300000000000, 0.0004779300000000, -0.0032916700000000 ] - [ -0.0008017200000000, 0.0002971100000000, -0.0012901500000000 ] - [ -0.0026769800000000, 0.0000316100000000, 0.0243164400000000 ] - [ -0.0042813700000000, -0.0001886600000000, 0.0047846700000000 ] - [ -0.0012513600000000, -0.0011112500000000, -0.0075014100000000 ] - [ 0.0007531200000000, -0.0003276900000000, -0.0021333200000000 ] - [ 0.0004163500000000, 0.0007162700000000, 0.0034668100000000 ] - [ -0.0000960600000000, 0.0005605000000000, 0.0022762100000000 ] - [ -0.0004704600000000, -0.0005435300000000, -0.0029314400000000 ] - [ 0.0005288600000000, 0.0001950900000000, -0.0017994400000000 ] - [ 0.0011417800000000, 0.0046682200000000, 0.0239475100000000 ] - [ 0.0011823500000000, -0.0003070100000000, 0.0023439300000000 ] - [ -0.0009463100000000, 0.0000082800000000, -0.0061931400000000 ] - [ -0.0004007800000000, 0.0000049100000000, -0.0018555500000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0028176400000000, 0.0000000000000000, 0.0008762000000000 ] - [ -0.0030928000000000, 0.0000000000000000, -0.0007501100000000 ] - [ -0.0002503200000000, 0.0000000000000000, -0.0008351800000000 ] - [ -0.0001409200000000, 0.0000000000000000, -0.0004117600000000 ] - [ 0.0093531900000000, 0.0000000000000000, 0.0011826200000000 ] - [ -0.0038581300000000, 0.0000000000000000, 0.0005166800000000 ] - [ 0.0052301700000000, 0.0000000000000000, -0.0009455500000000 ] - [ -0.0038873300000000, 0.0000000000000000, -0.0005029900000000 ] - [ 0.0086653900000000, 0.0000000000000000, 0.0045945700000000 ] - [ -0.0044646800000000, 0.0000000000000000, -0.0018752700000000 ] - [ 0.0142115700000000, 0.0000000000000000, 0.0042216900000000 ] - [ -0.0058177700000000, 0.0000000000000000, 0.0014479400000000 ] - [ 0.0337891200000000, 0.0000000000000000, 0.0024934700000000 ] - [ -0.0177449400000000, 0.0000000000000000, 0.0034456500000000 ] - [ 0.0016608500000000, 0.0000000000000000, 0.0000748700000000 ] - [ -0.0018370000000000, 0.0000000000000000, -0.0015403400000000 ] - [ 0.0210880400000000, 0.0002137300000000, 0.0011485000000000 ] - [ -0.0052395900000000, -0.0000706100000000, 0.0011783000000000 ] - [ 0.0023672300000000, 0.0005981100000000, -0.0009353700000000 ] - [ -0.0020177000000000, 0.0000014000000000, -0.0003977000000000 ] - [ 0.0210880400000000, -0.0002137300000000, 0.0011485000000000 ] - [ -0.0052395900000000, 0.0000706100000000, 0.0011783000000000 ] - [ 0.0023672300000000, -0.0005981100000000, -0.0009353700000000 ] - [ -0.0020177000000000, -0.0000014000000000, -0.0003977000000000 ] - [ -0.0006197400000000, -0.0005343900000000, -0.0035829100000000 ] - [ -0.0025297300000000, 0.0000544400000000, 0.0038000200000000 ] - [ -0.0007411900000000, -0.0022469200000000, 0.0046997200000000 ] - [ -0.0034589200000000, 0.0022533000000000, -0.0024389000000000 ] - [ -0.0006197400000000, 0.0005343900000000, -0.0035829100000000 ] - [ -0.0025297300000000, -0.0000544400000000, 0.0038000200000000 ] - [ -0.0007411900000000, 0.0022469200000000, 0.0046997200000000 ] - [ -0.0034589200000000, -0.0022533000000000, -0.0024389000000000 ] - [ -0.1139700800000000, 0.0000000000000000, -0.0240883600000000 ] - [ 0.0042735500000000, 0.0000000000000000, 0.0001425700000000 ] - [ -0.0016850400000000, 0.0000000000000000, 0.0002019400000000 ] - [ 0.0014398800000000, 0.0000000000000000, 0.0008303800000000 ] - [ 0.0028727600000000, -0.0133600000000000, -0.0038688100000000 ] - [ 0.0031092200000000, 0.0007069000000000, -0.0000582000000000 ] - [ -0.0008618500000000, -0.0001053300000000, 0.0017842100000000 ] - [ 0.0011511400000000, 0.0000639300000000, -0.0002024200000000 ] - [ 0.0028727600000000, 0.0133600000000000, -0.0038688100000000 ] - [ 0.0031092200000000, -0.0007069000000000, -0.0000582000000000 ] - [ -0.0008618500000000, 0.0001053300000000, 0.0017842100000000 ] - [ 0.0011511400000000, -0.0000639300000000, -0.0002024200000000 ] - [ 0.0004165500000000, -0.0113202700000000, 0.0053240800000000 ] - [ 0.0026682500000000, 0.0005744000000000, -0.0009383900000000 ] - [ -0.0019659000000000, -0.0005429200000000, -0.0006232200000000 ] - [ 0.0013825000000000, 0.0003038700000000, 0.0009509600000000 ] - [ 0.0004165500000000, 0.0113202700000000, 0.0053240800000000 ] - [ 0.0026682500000000, -0.0005744000000000, -0.0009383900000000 ] - [ -0.0019659000000000, 0.0005429200000000, -0.0006232200000000 ] - [ 0.0013825000000000, -0.0003038700000000, 0.0009509600000000 ] - [ 0.0072257700000000, 0.0000000000000000, 0.0059663200000000 ] - [ 0.0071493600000000, 0.0000000000000000, -0.0076915700000000 ] - [ 0.0003380800000000, 0.0000000000000000, -0.0016079600000000 ] - [ 0.0003546400000000, 0.0000000000000000, 0.0021123100000000 ] - [ -0.0006265700000000, 0.0000000000000000, 0.0015875400000000 ] - [ 0.0021455400000000, 0.0000000000000000, -0.0019182900000000 ] - [ -0.0006342100000000, 0.0000000000000000, -0.0023950300000000 ] - [ 0.0021363600000000, 0.0000000000000000, 0.0013936500000000 ] - [ -0.0028371400000000, 0.0066274300000000, 0.0095401300000000 ] - [ 0.0038454700000000, -0.0000727100000000, -0.0003362900000000 ] - [ -0.0038459100000000, -0.0010332700000000, -0.0005777700000000 ] - [ 0.0025076900000000, -0.0001045500000000, 0.0006072300000000 ] - [ -0.0028371400000000, -0.0066274300000000, 0.0095401300000000 ] - [ 0.0038454700000000, 0.0000727100000000, -0.0003362900000000 ] - [ -0.0038459100000000, 0.0010332700000000, -0.0005777700000000 ] - [ 0.0025076900000000, 0.0001045500000000, 0.0006072300000000 ] - [ 0.0087816700000000, -0.0095003800000000, -0.0125523800000000 ] - [ 0.0050737400000000, 0.0054583100000000, 0.0037742900000000 ] - [ 0.0000739200000000, -0.0007452400000000, 0.0018919400000000 ] - [ 0.0007901100000000, 0.0004511300000000, -0.0010613000000000 ] - [ 0.0087816700000000, 0.0095003800000000, -0.0125523800000000 ] - [ 0.0050737400000000, -0.0054583100000000, 0.0037742900000000 ] - [ 0.0000739200000000, 0.0007452400000000, 0.0018919400000000 ] - [ 0.0007901100000000, -0.0004511300000000, -0.0010613000000000 ] - [ -0.0044377000000000, 0.0000000000000000, -0.0010565400000000 ] - [ 0.0032658600000000, 0.0000000000000000, -0.0000349500000000 ] - [ -0.0012514000000000, 0.0000000000000000, -0.0001464400000000 ] - [ 0.0012559700000000, 0.0000000000000000, 0.0004604600000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0028574300000000, 0.0000000000000000, -0.0009436600000000 ] - [ 0.0030567900000000, 0.0000000000000000, 0.0006858400000000 ] - [ 0.0002667500000000, 0.0000000000000000, 0.0008020200000000 ] - [ 0.0001275100000000, 0.0000000000000000, 0.0003667600000000 ] - [ -0.0093845300000000, 0.0000000000000000, -0.0011256800000000 ] - [ 0.0038803900000000, 0.0000000000000000, -0.0004803300000000 ] - [ -0.0052305600000000, 0.0000000000000000, 0.0009793400000000 ] - [ 0.0039062900000000, 0.0000000000000000, 0.0005625800000000 ] - [ -0.0086437700000000, 0.0000000000000000, -0.0047394700000000 ] - [ 0.0044789200000000, 0.0000000000000000, 0.0018720500000000 ] - [ -0.0142676200000000, 0.0000000000000000, -0.0042329500000000 ] - [ 0.0058371100000000, 0.0000000000000000, -0.0015125500000000 ] - [ -0.0365414900000000, 0.0000000000000000, -0.0031859300000000 ] - [ 0.0176505500000000, 0.0000000000000000, -0.0033637000000000 ] - [ -0.0016908000000000, 0.0000000000000000, -0.0000385100000000 ] - [ 0.0018561100000000, 0.0000000000000000, 0.0015793600000000 ] - [ -0.0211635900000000, -0.0002226700000000, -0.0011470900000000 ] - [ 0.0052735400000000, 0.0000868400000000, -0.0011972700000000 ] - [ -0.0023739700000000, -0.0006031700000000, 0.0009427300000000 ] - [ 0.0020254900000000, -0.0000003800000000, 0.0003952300000000 ] - [ -0.0211635900000000, 0.0002226700000000, -0.0011470900000000 ] - [ 0.0052735400000000, -0.0000868400000000, -0.0011972700000000 ] - [ -0.0023739700000000, 0.0006031700000000, 0.0009427300000000 ] - [ 0.0020254900000000, 0.0000003800000000, 0.0003952300000000 ] - [ 0.0005692100000000, 0.0005458100000000, 0.0036062900000000 ] - [ 0.0025500400000000, -0.0000571800000000, -0.0038009500000000 ] - [ 0.0007110900000000, 0.0022806500000000, -0.0047076900000000 ] - [ 0.0034983200000000, -0.0022230200000000, 0.0024402700000000 ] - [ 0.0005692100000000, -0.0005458100000000, 0.0036062900000000 ] - [ 0.0025500400000000, 0.0000571800000000, -0.0038009500000000 ] - [ 0.0007110900000000, -0.0022806500000000, -0.0047076900000000 ] - [ 0.0034983200000000, 0.0022230200000000, 0.0024402700000000 ] - [ 0.1168983900000000, 0.0000000000000000, 0.0249511400000000 ] - [ -0.0042807000000000, 0.0000000000000000, -0.0000780400000000 ] - [ 0.0017033800000000, 0.0000000000000000, -0.0001453100000000 ] - [ -0.0014402300000000, 0.0000000000000000, -0.0007824800000000 ] - [ -0.0028552200000000, 0.0135004800000000, 0.0039420000000000 ] - [ -0.0031471800000000, -0.0006523100000000, 0.0001026600000000 ] - [ 0.0008570200000000, 0.0001480600000000, -0.0017422800000000 ] - [ -0.0011796200000000, -0.0000182600000000, 0.0002397800000000 ] - [ -0.0028552200000000, -0.0135004800000000, 0.0039420000000000 ] - [ -0.0031471800000000, 0.0006523100000000, 0.0001026600000000 ] - [ 0.0008570200000000, -0.0001480600000000, -0.0017422800000000 ] - [ -0.0011796200000000, 0.0000182600000000, 0.0002397800000000 ] - [ -0.0004838900000000, 0.0112706000000000, -0.0053616300000000 ] - [ -0.0026866700000000, -0.0006323700000000, 0.0009072900000000 ] - [ 0.0019428000000000, 0.0004991600000000, 0.0005766900000000 ] - [ -0.0014010100000000, -0.0003528400000000, -0.0010024500000000 ] - [ -0.0004838900000000, -0.0112706000000000, -0.0053616300000000 ] - [ -0.0026866700000000, 0.0006323700000000, 0.0009072900000000 ] - [ 0.0019428000000000, -0.0004991600000000, 0.0005766900000000 ] - [ -0.0014010100000000, 0.0003528400000000, -0.0010024500000000 ] - [ -0.0071487600000000, 0.0000000000000000, -0.0059054100000000 ] - [ -0.0072263700000000, 0.0000000000000000, 0.0077499500000000 ] - [ -0.0003422400000000, 0.0000000000000000, 0.0015546600000000 ] - [ -0.0003265000000000, 0.0000000000000000, -0.0021848300000000 ] - [ 0.0006474700000000, 0.0000000000000000, -0.0015346700000000 ] - [ -0.0021582600000000, 0.0000000000000000, 0.0019840600000000 ] - [ 0.0006397800000000, 0.0000000000000000, 0.0024540500000000 ] - [ -0.0021671000000000, 0.0000000000000000, -0.0013404700000000 ] - [ 0.0029697900000000, -0.0065819400000000, -0.0094875900000000 ] - [ -0.0038465700000000, 0.0001128000000000, 0.0003718700000000 ] - [ 0.0038924800000000, 0.0010805900000000, 0.0006100600000000 ] - [ -0.0024962600000000, 0.0001387600000000, -0.0005589800000000 ] - [ 0.0029697900000000, 0.0065819400000000, -0.0094875900000000 ] - [ -0.0038465700000000, -0.0001128000000000, 0.0003718700000000 ] - [ 0.0038924800000000, -0.0010805900000000, 0.0006100600000000 ] - [ -0.0024962600000000, -0.0001387600000000, -0.0005589800000000 ] - [ -0.0087433100000000, 0.0094435900000000, 0.0124135800000000 ] - [ -0.0051041900000000, -0.0055242900000000, -0.0038738000000000 ] - [ -0.0000829100000000, 0.0008083100000000, -0.0019485600000000 ] - [ -0.0007673700000000, -0.0004156700000000, 0.0010293200000000 ] - [ -0.0087433100000000, -0.0094435900000000, 0.0124135800000000 ] - [ -0.0051041900000000, 0.0055242900000000, -0.0038738000000000 ] - [ -0.0000829100000000, -0.0008083100000000, -0.0019485600000000 ] - [ -0.0007673700000000, 0.0004156700000000, 0.0010293200000000 ] - [ 0.0044344100000000, 0.0000000000000000, 0.0010095600000000 ] - [ -0.0032853500000000, 0.0000000000000000, -0.0000206500000000 ] - [ 0.0012444800000000, 0.0000000000000000, 0.0000855400000000 ] - [ -0.0012674900000000, 0.0000000000000000, -0.0005212000000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000139800000000, -0.0078164100000000, -0.0000102000000000 ] - [ 0.0000201000000000, -0.0072196000000000, -0.0000070400000000 ] - [ 0.0000029600000000, -0.0003682500000000, -0.0000220800000000 ] - [ 0.0000031800000000, -0.0007611100000000, -0.0000258000000000 ] - [ 0.0000099900000000, -0.0109650000000000, -0.0000071900000000 ] - [ 0.0000005700000000, -0.0009472800000000, 0.0000195600000000 ] - [ 0.0000057400000000, -0.0056425100000000, 0.0000315100000000 ] - [ -0.0000016400000000, -0.0004058400000000, 0.0000241900000000 ] - [ 0.0000028500000000, 0.0086533700000000, -0.0000347500000000 ] - [ -0.0000096900000000, 0.0005998500000000, -0.0000215100000000 ] - [ -0.0000240200000000, 0.0148836200000000, -0.0001716100000000 ] - [ -0.0000085400000000, 0.0005921200000000, -0.0000187700000000 ] - [ 0.0000795400000000, 0.0179334100000000, 0.0000170600000000 ] - [ 0.0000034400000000, 0.0062277100000000, 0.0000091700000000 ] - [ -0.0000047500000000, 0.0012094100000000, 0.0000256600000000 ] - [ 0.0000004100000000, 0.0001704800000000, 0.0000269000000000 ] - [ -0.0002294400000000, 0.0371122700000000, 0.0040209800000000 ] - [ 0.0002321900000000, 0.0000470600000000, -0.0003044400000000 ] - [ 0.0005540800000000, 0.0000317300000000, 0.0000072600000000 ] - [ -0.0000262800000000, -0.0000132200000000, 0.0000043000000000 ] - [ 0.0006337300000000, 0.0415155300000000, -0.0053177100000000 ] - [ -0.0002428600000000, 0.0000552800000000, 0.0003078200000000 ] - [ -0.0005562700000000, 0.0000441000000000, -0.0000001500000000 ] - [ 0.0000249300000000, -0.0000103400000000, -0.0000046600000000 ] - [ -0.0044812500000000, -0.0005988400000000, -0.0017919000000000 ] - [ 0.0020265700000000, -0.0004924700000000, -0.0032516400000000 ] - [ -0.0036284900000000, 0.0012175100000000, 0.0050447300000000 ] - [ 0.0044218500000000, 0.0015297000000000, 0.0032500000000000 ] - [ 0.0044824100000000, -0.0005941500000000, 0.0017842300000000 ] - [ -0.0020243100000000, -0.0004914700000000, 0.0032592300000000 ] - [ 0.0036337600000000, 0.0012648400000000, -0.0050616100000000 ] - [ -0.0044361600000000, 0.0015628100000000, -0.0032699300000000 ] - [ -0.0004259600000000, -0.2059309300000000, 0.0014486700000000 ] - [ 0.0000072100000000, -0.0005764500000000, 0.0000285700000000 ] - [ 0.0000056400000000, -0.0007495400000000, 0.0000219000000000 ] - [ 0.0000035200000000, -0.0000706100000000, 0.0000273100000000 ] - [ -0.0181252400000000, 0.0228476400000000, 0.0058577800000000 ] - [ 0.0011687400000000, 0.0002181000000000, -0.0002030500000000 ] - [ -0.0005159100000000, 0.0007576500000000, -0.0016307500000000 ] - [ 0.0000567700000000, 0.0000553300000000, -0.0000898100000000 ] - [ 0.0178347200000000, 0.0225469100000000, -0.0057161600000000 ] - [ -0.0011777200000000, 0.0001792100000000, 0.0002428000000000 ] - [ 0.0004985200000000, 0.0007150300000000, 0.0016648500000000 ] - [ -0.0000757900000000, 0.0000102900000000, 0.0001266500000000 ] - [ -0.0119431200000000, 0.0185092000000000, -0.0106988500000000 ] - [ 0.0013906700000000, 0.0001169100000000, -0.0002140700000000 ] - [ 0.0001026900000000, 0.0003894500000000, 0.0010008000000000 ] - [ 0.0000794600000000, -0.0000206100000000, -0.0000499900000000 ] - [ 0.0121084800000000, 0.0187575500000000, 0.0108155100000000 ] - [ -0.0014185000000000, 0.0001537900000000, 0.0001770300000000 ] - [ -0.0001253700000000, 0.0004340500000000, -0.0010462100000000 ] - [ -0.0000990600000000, 0.0000228800000000, 0.0000120000000000 ] - [ -0.0000149800000000, -0.0029294200000000, -0.0000290500000000 ] - [ 0.0000347900000000, -0.0029289100000000, -0.0000453200000000 ] - [ 0.0000053200000000, -0.0015910000000000, -0.0000319500000000 ] - [ 0.0000042000000000, -0.0015934200000000, -0.0000271400000000 ] - [ -0.0000021800000000, 0.0028103900000000, 0.0000257600000000 ] - [ -0.0000001400000000, 0.0024592000000000, 0.0000248100000000 ] - [ -0.0000101700000000, 0.0028124600000000, 0.0000459500000000 ] - [ 0.0000063600000000, 0.0024607800000000, 0.0000422200000000 ] - [ 0.0085539100000000, 0.0060597300000000, 0.0158131400000000 ] - [ -0.0011788100000000, -0.0001884200000000, 0.0002488200000000 ] - [ -0.0003323200000000, -0.0006525800000000, -0.0016243700000000 ] - [ 0.0000631500000000, 0.0000570800000000, -0.0000917600000000 ] - [ -0.0085875600000000, 0.0059956700000000, -0.0158773800000000 ] - [ 0.0012060200000000, -0.0002371100000000, -0.0002086500000000 ] - [ 0.0003641100000000, -0.0007246500000000, 0.0016636600000000 ] - [ -0.0000443700000000, 0.0000034500000000, 0.0001317800000000 ] - [ -0.0111213800000000, 0.0041733600000000, 0.0100198200000000 ] - [ 0.0004715100000000, -0.0011293800000000, -0.0006843200000000 ] - [ 0.0004757200000000, -0.0015328500000000, -0.0004086600000000 ] - [ 0.0001482400000000, -0.0000332900000000, -0.0001147700000000 ] - [ 0.0112126700000000, 0.0041207000000000, -0.0101214500000000 ] - [ -0.0004432500000000, -0.0012093700000000, 0.0006537200000000 ] - [ -0.0004713100000000, -0.0016076400000000, 0.0003663000000000 ] - [ -0.0001260400000000, -0.0000844700000000, 0.0000701500000000 ] - [ -0.0000011000000000, 0.0079251200000000, -0.0000415900000000 ] - [ -0.0000051000000000, 0.0002104500000000, -0.0000327600000000 ] - [ -0.0000035300000000, 0.0006160200000000, -0.0000243800000000 ] - [ -0.0000041000000000, 0.0000479700000000, -0.0000291500000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001112200000000, 0.0000000000000000, 0.0079477100000000 ] - [ 0.0003905500000000, 0.0000000000000000, 0.0052731800000000 ] - [ -0.0008264800000000, 0.0000000000000000, -0.0047391300000000 ] - [ -0.0000557300000000, 0.0000000000000000, -0.0035039200000000 ] - [ 0.0024079900000000, 0.0000000000000000, -0.0002715300000000 ] - [ -0.0009199500000000, 0.0000000000000000, 0.0008337400000000 ] - [ 0.0030160800000000, 0.0000000000000000, -0.0044761900000000 ] - [ -0.0002927100000000, 0.0000000000000000, -0.0010944100000000 ] - [ 0.0058441600000000, 0.0000000000000000, -0.0224373600000000 ] - [ -0.0010890900000000, 0.0000000000000000, -0.0014567800000000 ] - [ 0.0096437900000000, 0.0000000000000000, 0.0515258500000000 ] - [ -0.0001821300000000, 0.0000000000000000, 0.0005263100000000 ] - [ 0.0031771700000000, 0.0000000000000000, 0.0148973700000000 ] - [ 0.0038605100000000, 0.0000000000000000, 0.0082398300000000 ] - [ 0.0015940500000000, 0.0000000000000000, -0.0053544500000000 ] - [ -0.0026849700000000, 0.0000000000000000, -0.0051284900000000 ] - [ 0.0009800500000000, 0.0024953900000000, 0.0240044500000000 ] - [ -0.0008273000000000, -0.0006290100000000, 0.0023774500000000 ] - [ 0.0011879900000000, 0.0011377600000000, -0.0061863400000000 ] - [ -0.0005073700000000, 0.0001978200000000, -0.0018308500000000 ] - [ 0.0009800500000000, -0.0024953900000000, 0.0240044500000000 ] - [ -0.0008273000000000, 0.0006290100000000, 0.0023774500000000 ] - [ 0.0011879900000000, -0.0011377600000000, -0.0061863400000000 ] - [ -0.0005073700000000, -0.0001978200000000, -0.0018308500000000 ] - [ -0.0055791100000000, -0.0004984200000000, -0.0040740900000000 ] - [ 0.0023426600000000, -0.0005212400000000, -0.0040173400000000 ] - [ 0.0032104100000000, 0.0014940800000000, 0.0004037400000000 ] - [ -0.0040460200000000, 0.0017388100000000, 0.0006441200000000 ] - [ -0.0055791100000000, 0.0004984200000000, -0.0040740900000000 ] - [ 0.0023426600000000, 0.0005212400000000, -0.0040173400000000 ] - [ 0.0032104100000000, -0.0014940800000000, 0.0004037400000000 ] - [ -0.0040460200000000, -0.0017388100000000, 0.0006441200000000 ] - [ -0.0249446100000000, 0.0000000000000000, -0.1391988800000000 ] - [ 0.0001152200000000, 0.0000000000000000, -0.0019089600000000 ] - [ 0.0001632500000000, 0.0000000000000000, 0.0066703500000000 ] - [ 0.0008141800000000, 0.0000000000000000, 0.0016350400000000 ] - [ -0.0045611800000000, 0.0053889700000000, -0.0055969300000000 ] - [ 0.0007699900000000, 0.0001403100000000, -0.0021193400000000 ] - [ 0.0000101500000000, -0.0001214700000000, 0.0048312400000000 ] - [ 0.0002726400000000, 0.0000081600000000, 0.0018428300000000 ] - [ -0.0045611800000000, -0.0053889700000000, -0.0055969300000000 ] - [ 0.0007699900000000, -0.0001403100000000, -0.0021193400000000 ] - [ 0.0000101500000000, 0.0001214700000000, 0.0048312400000000 ] - [ 0.0002726400000000, -0.0000081600000000, 0.0018428300000000 ] - [ 0.0051171000000000, -0.0097735000000000, -0.0019517400000000 ] - [ -0.0004474900000000, -0.0001636200000000, -0.0012097600000000 ] - [ -0.0011145000000000, 0.0004654200000000, 0.0037403700000000 ] - [ 0.0007803200000000, 0.0001587700000000, 0.0014383300000000 ] - [ 0.0051171000000000, 0.0097735000000000, -0.0019517400000000 ] - [ -0.0004474900000000, 0.0001636200000000, -0.0012097600000000 ] - [ -0.0011145000000000, -0.0004654200000000, 0.0037403700000000 ] - [ 0.0007803200000000, -0.0001587700000000, 0.0014383300000000 ] - [ 0.0077564500000000, 0.0000000000000000, -0.0019346500000000 ] - [ -0.0059468500000000, 0.0000000000000000, -0.0019245500000000 ] - [ -0.0021420500000000, 0.0000000000000000, 0.0029859600000000 ] - [ 0.0015805800000000, 0.0000000000000000, 0.0029871700000000 ] - [ 0.0024130600000000, 0.0000000000000000, 0.0003954800000000 ] - [ -0.0013697000000000, 0.0000000000000000, 0.0006692400000000 ] - [ -0.0015628000000000, 0.0000000000000000, 0.0003628800000000 ] - [ 0.0019525100000000, 0.0000000000000000, 0.0006501900000000 ] - [ 0.0120615000000000, 0.0155498600000000, 0.0171499400000000 ] - [ -0.0011330300000000, -0.0000183500000000, -0.0001489800000000 ] - [ -0.0041119800000000, -0.0031713700000000, 0.0037142300000000 ] - [ 0.0013964900000000, -0.0002912900000000, 0.0007145900000000 ] - [ 0.0120615000000000, -0.0155498600000000, 0.0171499400000000 ] - [ -0.0011330300000000, 0.0000183500000000, -0.0001489800000000 ] - [ -0.0041119800000000, 0.0031713700000000, 0.0037142300000000 ] - [ 0.0013964900000000, 0.0002912900000000, 0.0007145900000000 ] - [ -0.0124317400000000, 0.0086144000000000, 0.0051730100000000 ] - [ 0.0022090800000000, 0.0015236000000000, -0.0001740700000000 ] - [ 0.0040323500000000, -0.0046620600000000, 0.0050324400000000 ] - [ -0.0006869400000000, -0.0001332200000000, 0.0010749800000000 ] - [ -0.0124317400000000, -0.0086144000000000, 0.0051730100000000 ] - [ 0.0022090800000000, -0.0015236000000000, -0.0001740700000000 ] - [ 0.0040323500000000, 0.0046620600000000, 0.0050324400000000 ] - [ -0.0006869400000000, 0.0001332200000000, 0.0010749800000000 ] - [ -0.0010387200000000, 0.0000000000000000, -0.0042556800000000 ] - [ -0.0000006500000000, 0.0000000000000000, -0.0012589300000000 ] - [ -0.0001219100000000, 0.0000000000000000, 0.0026362900000000 ] - [ 0.0004894000000000, 0.0000000000000000, 0.0010427400000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000868200000000, 0.0000000000000000, -0.0079801800000000 ] - [ -0.0004243200000000, 0.0000000000000000, -0.0053426100000000 ] - [ 0.0008086000000000, 0.0000000000000000, 0.0046725600000000 ] - [ 0.0000742400000000, 0.0000000000000000, 0.0034563800000000 ] - [ -0.0023848100000000, 0.0000000000000000, 0.0003983100000000 ] - [ 0.0009088300000000, 0.0000000000000000, -0.0007719400000000 ] - [ -0.0030211600000000, 0.0000000000000000, 0.0044821100000000 ] - [ 0.0002851000000000, 0.0000000000000000, 0.0011158400000000 ] - [ -0.0058621600000000, 0.0000000000000000, 0.0224597800000000 ] - [ 0.0010682500000000, 0.0000000000000000, 0.0013927200000000 ] - [ -0.0087722200000000, 0.0000000000000000, -0.0480598300000000 ] - [ 0.0001591600000000, 0.0000000000000000, -0.0005427600000000 ] - [ -0.0033863800000000, 0.0000000000000000, -0.0148577000000000 ] - [ -0.0037731000000000, 0.0000000000000000, -0.0081862800000000 ] - [ -0.0015493600000000, 0.0000000000000000, 0.0053723000000000 ] - [ 0.0026266600000000, 0.0000000000000000, 0.0051347500000000 ] - [ -0.0009291400000000, -0.0028274700000000, -0.0239220600000000 ] - [ 0.0008086200000000, 0.0006303200000000, -0.0023708900000000 ] - [ -0.0011726200000000, -0.0010944600000000, 0.0061363600000000 ] - [ 0.0004994400000000, -0.0001946800000000, 0.0018238200000000 ] - [ -0.0009291400000000, 0.0028274700000000, -0.0239220600000000 ] - [ 0.0008086200000000, -0.0006303200000000, -0.0023708900000000 ] - [ -0.0011726200000000, 0.0010944600000000, 0.0061363600000000 ] - [ 0.0004994400000000, 0.0001946800000000, 0.0018238200000000 ] - [ 0.0055888800000000, 0.0004886800000000, 0.0040454500000000 ] - [ -0.0023332800000000, 0.0005209100000000, 0.0039841400000000 ] - [ -0.0031987500000000, -0.0014775600000000, -0.0003322200000000 ] - [ 0.0040270600000000, -0.0017077500000000, -0.0005943600000000 ] - [ 0.0055888800000000, -0.0004886800000000, 0.0040454500000000 ] - [ -0.0023332800000000, -0.0005209100000000, 0.0039841400000000 ] - [ -0.0031987500000000, 0.0014775600000000, -0.0003322200000000 ] - [ 0.0040270600000000, 0.0017077500000000, -0.0005943600000000 ] - [ 0.0241002700000000, 0.0000000000000000, 0.1358166800000000 ] - [ -0.0001068500000000, 0.0000000000000000, 0.0019511200000000 ] - [ -0.0001832900000000, 0.0000000000000000, -0.0065973000000000 ] - [ -0.0007985800000000, 0.0000000000000000, -0.0015730500000000 ] - [ 0.0045954300000000, -0.0054289900000000, 0.0055602400000000 ] - [ -0.0007858000000000, -0.0000905500000000, 0.0021491600000000 ] - [ -0.0000358500000000, 0.0001750500000000, -0.0047727700000000 ] - [ -0.0002782700000000, 0.0000412100000000, -0.0017851200000000 ] - [ 0.0045954300000000, 0.0054289900000000, 0.0055602400000000 ] - [ -0.0007858000000000, 0.0000905500000000, 0.0021491600000000 ] - [ -0.0000358500000000, -0.0001750500000000, -0.0047727700000000 ] - [ -0.0002782700000000, -0.0000412100000000, -0.0017851200000000 ] - [ -0.0051291400000000, 0.0096941000000000, 0.0018218500000000 ] - [ 0.0004441300000000, 0.0001137500000000, 0.0011547200000000 ] - [ 0.0010977500000000, -0.0005183800000000, -0.0037543100000000 ] - [ -0.0007978000000000, -0.0002047700000000, -0.0014678600000000 ] - [ -0.0051291400000000, -0.0096941000000000, 0.0018218500000000 ] - [ 0.0004441300000000, -0.0001137500000000, 0.0011547200000000 ] - [ 0.0010977500000000, 0.0005183800000000, -0.0037543100000000 ] - [ -0.0007978000000000, 0.0002047700000000, -0.0014678600000000 ] - [ -0.0076824400000000, 0.0000000000000000, 0.0018132100000000 ] - [ 0.0059253600000000, 0.0000000000000000, 0.0018222200000000 ] - [ 0.0021538400000000, 0.0000000000000000, -0.0030164800000000 ] - [ -0.0015818400000000, 0.0000000000000000, -0.0030152600000000 ] - [ -0.0024356100000000, 0.0000000000000000, -0.0003199600000000 ] - [ 0.0013642600000000, 0.0000000000000000, -0.0005981800000000 ] - [ 0.0015585700000000, 0.0000000000000000, -0.0003521700000000 ] - [ -0.0019515000000000, 0.0000000000000000, -0.0006171900000000 ] - [ -0.0121885300000000, -0.0157153800000000, -0.0172295900000000 ] - [ 0.0011557500000000, 0.0000649500000000, 0.0001999900000000 ] - [ 0.0040620700000000, 0.0031549400000000, -0.0036696000000000 ] - [ -0.0013597000000000, 0.0003352900000000, -0.0006785900000000 ] - [ -0.0121885300000000, 0.0157153800000000, -0.0172295900000000 ] - [ 0.0011557500000000, -0.0000649500000000, 0.0001999900000000 ] - [ 0.0040620700000000, -0.0031549400000000, -0.0036696000000000 ] - [ -0.0013597000000000, -0.0003352900000000, -0.0006785900000000 ] - [ 0.0124892200000000, -0.0086124100000000, -0.0051561300000000 ] - [ -0.0021626800000000, -0.0014414300000000, 0.0001609100000000 ] - [ -0.0039370600000000, 0.0046181800000000, -0.0050208600000000 ] - [ 0.0006959900000000, 0.0001762500000000, -0.0011255800000000 ] - [ 0.0124892200000000, 0.0086124100000000, -0.0051561300000000 ] - [ -0.0021626800000000, 0.0014414300000000, 0.0001609100000000 ] - [ -0.0039370600000000, -0.0046181800000000, -0.0050208600000000 ] - [ 0.0006959900000000, -0.0001762500000000, -0.0011255800000000 ] - [ 0.0010265500000000, 0.0000000000000000, 0.0042150600000000 ] - [ 0.0000122800000000, 0.0000000000000000, 0.0012042200000000 ] - [ 0.0001098300000000, 0.0000000000000000, -0.0026910600000000 ] - [ -0.0004928000000000, 0.0000000000000000, -0.0010987500000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0090074200000000, -0.0020538000000000, 0.0018053300000000 ] - [ 0.0250953900000000, -0.0099561000000000, 0.0053521000000000 ] - [ -0.0026408500000000, -0.0002245200000000, -0.0007723800000000 ] - [ 0.0018638100000000, -0.0004051500000000, 0.0023958600000000 ] - [ 0.0138429400000000, -0.0046576600000000, -0.0071644100000000 ] - [ -0.0073969900000000, 0.0033461800000000, 0.0032954800000000 ] - [ 0.0036180700000000, -0.0007832300000000, 0.0041265700000000 ] - [ -0.0029417000000000, 0.0001757900000000, -0.0017286000000000 ] - [ 0.0002021600000000, 0.0010392300000000, 0.0025775300000000 ] - [ -0.0021694200000000, -0.0006726500000000, -0.0023250900000000 ] - [ -0.0000375900000000, 0.0057667100000000, -0.0066498700000000 ] - [ -0.0048882800000000, -0.0026692700000000, 0.0030789700000000 ] - [ 0.0130322400000000, -0.0051542600000000, -0.0039252700000000 ] - [ -0.0058403900000000, 0.0005651300000000, 0.0004999300000000 ] - [ 0.0037351000000000, 0.0005845800000000, 0.0008714600000000 ] - [ -0.0028048300000000, 0.0001457800000000, -0.0001672100000000 ] - [ 0.0033969400000000, -0.0007187400000000, 0.0003908000000000 ] - [ -0.0038305700000000, 0.0010566800000000, -0.0001039000000000 ] - [ 0.0012847000000000, -0.0008659300000000, -0.0004801500000000 ] - [ -0.0014982400000000, 0.0001195200000000, 0.0005194100000000 ] - [ 0.0270941500000000, -0.0006962300000000, -0.0039278100000000 ] - [ -0.0074953500000000, -0.0018180200000000, -0.0042850400000000 ] - [ 0.0005329400000000, 0.0006763600000000, -0.0012425800000000 ] - [ -0.0017175100000000, -0.0000779000000000, 0.0007363300000000 ] - [ 0.0028573900000000, 0.0007237800000000, -0.0016114600000000 ] - [ -0.0023921700000000, -0.0002071800000000, 0.0008143800000000 ] - [ 0.0039353100000000, 0.0000666500000000, 0.0006356600000000 ] - [ -0.0034617500000000, -0.0000940700000000, -0.0009844700000000 ] - [ 0.0051863400000000, -0.0008228200000000, -0.0021063300000000 ] - [ -0.0027265500000000, 0.0001396100000000, 0.0009196000000000 ] - [ 0.0293702200000000, 0.0012123500000000, -0.0081771100000000 ] - [ -0.0083082400000000, 0.0016246300000000, -0.0042171000000000 ] - [ 0.0028531700000000, -0.0180295500000000, -0.0045674600000000 ] - [ 0.0031343000000000, 0.0011675900000000, 0.0008061900000000 ] - [ -0.0008601700000000, -0.0005027400000000, 0.0000447800000000 ] - [ 0.0011726800000000, 0.0000661500000000, 0.0003028500000000 ] - [ -0.1589733700000000, 0.0235578200000000, 0.0415703300000000 ] - [ 0.0081324600000000, -0.0002794700000000, -0.0002760600000000 ] - [ -0.0025467200000000, 0.0004749500000000, 0.0000633000000000 ] - [ 0.0016462200000000, -0.0000645000000000, -0.0000873000000000 ] - [ -0.0077943900000000, -0.0000179500000000, -0.0005517000000000 ] - [ 0.0035356100000000, 0.0000953200000000, 0.0001373200000000 ] - [ -0.0020526900000000, -0.0000707300000000, 0.0000712600000000 ] - [ 0.0015459500000000, 0.0000476400000000, -0.0000550000000000 ] - [ 0.0020345400000000, 0.0011890900000000, 0.0005764800000000 ] - [ 0.0020491300000000, -0.0015780000000000, -0.0012495700000000 ] - [ 0.0002595600000000, 0.0002160400000000, -0.0001487700000000 ] - [ 0.0002675500000000, -0.0001269400000000, 0.0002026300000000 ] - [ 0.0282980200000000, 0.0001716600000000, 0.0077692200000000 ] - [ 0.0277968900000000, -0.0011918300000000, -0.0054271900000000 ] - [ 0.0003709300000000, -0.0001430800000000, -0.0000578800000000 ] - [ 0.0003803200000000, 0.0000000900000000, 0.0005243200000000 ] - [ 0.0026810000000000, -0.0014142600000000, 0.0004199200000000 ] - [ 0.0004926800000000, 0.0120216900000000, -0.0051498500000000 ] - [ 0.0013934400000000, -0.0000886100000000, -0.0008184200000000 ] - [ -0.0019419100000000, -0.0001134900000000, 0.0010747000000000 ] - [ -0.0038655800000000, 0.0003416400000000, 0.0041076700000000 ] - [ 0.0024991100000000, -0.0000551100000000, -0.0013507300000000 ] - [ -0.0028623300000000, -0.0085968700000000, -0.0121216600000000 ] - [ 0.0038431800000000, 0.0011996700000000, 0.0011846600000000 ] - [ -0.0037761300000000, 0.0004170900000000, -0.0007885300000000 ] - [ 0.0024492400000000, -0.0000889600000000, 0.0004163200000000 ] - [ -0.0037832500000000, 0.0003146000000000, 0.0002228200000000 ] - [ 0.0024513900000000, -0.0000227300000000, -0.0004075600000000 ] - [ -0.0049080800000000, -0.0026178500000000, -0.0076883500000000 ] - [ 0.0029222700000000, 0.0001413000000000, 0.0004938400000000 ] - [ -0.0049215100000000, -0.0020098400000000, 0.0069854100000000 ] - [ 0.0029219100000000, 0.0000850500000000, -0.0007771600000000 ] - [ 0.0027646600000000, 0.0012199000000000, -0.0015880900000000 ] - [ 0.0012403000000000, -0.0032683400000000, 0.0028441000000000 ] - [ 0.0009525900000000, 0.0000719400000000, 0.0008565800000000 ] - [ 0.0000888400000000, -0.0001819000000000, -0.0021253300000000 ] - [ 0.0032258100000000, -0.0011958100000000, -0.0026177600000000 ] - [ 0.0033403000000000, 0.0032842900000000, 0.0070630200000000 ] - [ 0.0013902300000000, -0.0005956700000000, 0.0021047200000000 ] - [ -0.0004637400000000, 0.0006421400000000, -0.0029716000000000 ] - [ 0.0087865700000000, 0.0112271500000000, -0.0125621300000000 ] - [ 0.0050907200000000, -0.0004505100000000, 0.0021522900000000 ] - [ 0.0000692600000000, -0.0004794100000000, 0.0039620500000000 ] - [ 0.0007791800000000, -0.0001341100000000, -0.0007192700000000 ]- atom: 37 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0089970000000000, 0.0020256300000000, -0.0018229400000000 ] - [ -0.0257288700000000, 0.0107436800000000, -0.0059470700000000 ] - [ 0.0026505000000000, 0.0002215800000000, 0.0007162800000000 ] - [ -0.0018754500000000, 0.0004094600000000, -0.0024098300000000 ] - [ -0.0135158400000000, 0.0049145000000000, 0.0074096800000000 ] - [ 0.0073973200000000, -0.0033818300000000, -0.0032755200000000 ] - [ -0.0036002100000000, 0.0007984900000000, -0.0040701600000000 ] - [ 0.0029399200000000, -0.0001723900000000, 0.0017851600000000 ] - [ -0.0001803100000000, -0.0010488300000000, -0.0026236100000000 ] - [ 0.0021527200000000, 0.0006814000000000, 0.0022957000000000 ] - [ 0.0000762800000000, -0.0057500000000000, 0.0065732600000000 ] - [ 0.0048533500000000, 0.0026997600000000, -0.0031386700000000 ] - [ -0.0131462100000000, 0.0050444800000000, 0.0038907100000000 ] - [ 0.0058376700000000, -0.0005507600000000, -0.0004470000000000 ] - [ -0.0037554700000000, -0.0006010200000000, -0.0008079300000000 ] - [ 0.0028021000000000, -0.0001455800000000, 0.0002036800000000 ] - [ -0.0033714900000000, 0.0006954600000000, -0.0004015700000000 ] - [ 0.0038279300000000, -0.0010609500000000, 0.0001027400000000 ] - [ -0.0012785400000000, 0.0008594700000000, 0.0004726800000000 ] - [ 0.0014884100000000, -0.0001211000000000, -0.0005187700000000 ] - [ -0.0247280400000000, 0.0001504000000000, 0.0022834600000000 ] - [ 0.0075029900000000, 0.0018277800000000, 0.0043173500000000 ] - [ -0.0004941400000000, -0.0006587400000000, 0.0012651900000000 ] - [ 0.0017034000000000, 0.0000781200000000, -0.0007422000000000 ] - [ -0.0028652300000000, -0.0007314900000000, 0.0016184300000000 ] - [ 0.0023984200000000, 0.0002029900000000, -0.0008057700000000 ] - [ -0.0039408800000000, -0.0000566400000000, -0.0006331200000000 ] - [ 0.0034643000000000, 0.0000889000000000, 0.0009814000000000 ] - [ -0.0052204800000000, 0.0008295000000000, 0.0021072600000000 ] - [ 0.0027335700000000, -0.0001377600000000, -0.0009067700000000 ] - [ -0.0301296600000000, -0.0015382700000000, 0.0094962900000000 ] - [ 0.0082903300000000, -0.0016065700000000, 0.0041807400000000 ] - [ -0.0028733900000000, 0.0179262400000000, 0.0045915300000000 ] - [ -0.0031212300000000, -0.0011779600000000, -0.0007477700000000 ] - [ 0.0008602400000000, 0.0005150800000000, 0.0000000000000000 ] - [ -0.0011569200000000, -0.0000679000000000, -0.0002467700000000 ] - [ 0.1576526500000000, -0.0236172600000000, -0.0407602500000000 ] - [ -0.0081438800000000, 0.0003229600000000, 0.0002999900000000 ] - [ 0.0025378500000000, -0.0004413700000000, -0.0000283400000000 ] - [ -0.0016655100000000, 0.0001084200000000, 0.0001271800000000 ] - [ 0.0077757800000000, -0.0000816700000000, 0.0006115000000000 ] - [ -0.0035542600000000, -0.0001355100000000, -0.0001000000000000 ] - [ 0.0020316800000000, 0.0000278100000000, -0.0000413300000000 ] - [ -0.0015620300000000, -0.0000913600000000, 0.0000912300000000 ] - [ -0.0020631400000000, -0.0012212500000000, -0.0006122200000000 ] - [ -0.0020485900000000, 0.0015484500000000, 0.0012244700000000 ] - [ -0.0002865900000000, -0.0002561200000000, 0.0001084600000000 ] - [ -0.0002793600000000, 0.0000816700000000, -0.0002478800000000 ] - [ -0.0278058400000000, -0.0001165000000000, -0.0076760400000000 ] - [ -0.0283074400000000, 0.0012441300000000, 0.0055078000000000 ] - [ -0.0004018400000000, 0.0001830800000000, 0.0000205100000000 ] - [ -0.0003924500000000, 0.0000454300000000, -0.0005673300000000 ] - [ -0.0026725300000000, 0.0013951500000000, -0.0004730400000000 ] - [ -0.0004070200000000, -0.0120275300000000, 0.0050958800000000 ] - [ -0.0013887200000000, 0.0000889100000000, 0.0007581000000000 ] - [ 0.0019669500000000, 0.0001147600000000, -0.0011395800000000 ] - [ 0.0038747100000000, -0.0003549600000000, -0.0040650600000000 ] - [ -0.0025036900000000, 0.0000528300000000, 0.0014058100000000 ] - [ 0.0029451000000000, 0.0085438800000000, 0.0121278000000000 ] - [ -0.0038480600000000, -0.0011852300000000, -0.0011028400000000 ] - [ 0.0037923700000000, -0.0003648300000000, 0.0008268900000000 ] - [ -0.0024298300000000, 0.0001331300000000, -0.0003802600000000 ] - [ 0.0037851600000000, -0.0002633000000000, -0.0001808300000000 ] - [ -0.0024275100000000, 0.0000739800000000, 0.0004537500000000 ] - [ 0.0048607400000000, 0.0026000800000000, 0.0078314700000000 ] - [ -0.0029011400000000, -0.0001872000000000, -0.0004610900000000 ] - [ 0.0048472500000000, 0.0020076100000000, -0.0070679800000000 ] - [ -0.0029014600000000, -0.0001362700000000, 0.0008278800000000 ] - [ -0.0027498600000000, -0.0011660800000000, 0.0015500300000000 ] - [ -0.0012113800000000, 0.0033681400000000, -0.0028929200000000 ] - [ -0.0009425400000000, -0.0000260100000000, -0.0008912000000000 ] - [ -0.0000512400000000, 0.0002153400000000, 0.0020801300000000 ] - [ -0.0032062100000000, 0.0011407800000000, 0.0025560400000000 ] - [ -0.0033429100000000, -0.0033560400000000, -0.0071621100000000 ] - [ -0.0013864600000000, 0.0005467000000000, -0.0021226200000000 ] - [ 0.0005027400000000, -0.0006847900000000, 0.0029305400000000 ] - [ -0.0087361800000000, -0.0111062800000000, 0.0123580800000000 ] - [ -0.0050851800000000, 0.0004650100000000, -0.0022214300000000 ] - [ -0.0000870300000000, 0.0004684300000000, -0.0040075300000000 ] - [ -0.0007771900000000, 0.0001377900000000, 0.0006623100000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0017110400000000, 0.0004843500000000, -0.0008373600000000 ] - [ -0.0109859800000000, 0.0268238000000000, -0.0076243700000000 ] - [ -0.0008846900000000, 0.0001269100000000, -0.0002063700000000 ] - [ 0.0010474100000000, 0.0007878000000000, -0.0026147600000000 ] - [ -0.0032516000000000, 0.0097430700000000, -0.0040291900000000 ] - [ 0.0011225600000000, 0.0004262400000000, -0.0004579100000000 ] - [ 0.0005614300000000, 0.0010153400000000, 0.0015924800000000 ] - [ 0.0002409800000000, 0.0000539000000000, 0.0012230000000000 ] - [ 0.0017528200000000, -0.0010016200000000, -0.0025899000000000 ] - [ -0.0006502600000000, -0.0002976500000000, -0.0005777600000000 ] - [ 0.0055360800000000, -0.0046055500000000, 0.0061015400000000 ] - [ -0.0037670500000000, -0.0000143800000000, 0.0011903700000000 ] - [ -0.0098141300000000, -0.0121151900000000, -0.0112078300000000 ] - [ 0.0014849900000000, -0.0000930800000000, -0.0001439200000000 ] - [ -0.0003664700000000, -0.0012296900000000, 0.0016616800000000 ] - [ 0.0001130700000000, -0.0001529700000000, 0.0001908800000000 ] - [ -0.0024924700000000, -0.0102695600000000, 0.0007590300000000 ] - [ 0.0001521000000000, -0.0022481800000000, 0.0005726700000000 ] - [ -0.0003117800000000, -0.0017345100000000, -0.0005241700000000 ] - [ -0.0000784500000000, -0.0003768100000000, 0.0002182000000000 ] - [ 0.0010473800000000, 0.0189835400000000, 0.0000238600000000 ] - [ -0.0010418400000000, 0.0023082800000000, 0.0001907000000000 ] - [ 0.0013550200000000, 0.0023486400000000, 0.0011491900000000 ] - [ -0.0001667700000000, 0.0004282000000000, 0.0003510400000000 ] - [ -0.0002126400000000, -0.0019835400000000, -0.0004870600000000 ] - [ 0.0001256400000000, -0.0005520700000000, -0.0003167000000000 ] - [ 0.0029872900000000, -0.0102148100000000, -0.0007806100000000 ] - [ -0.0004694500000000, -0.0006494200000000, -0.0004580100000000 ] - [ -0.0014341300000000, 0.0024142600000000, -0.0016623800000000 ] - [ 0.0001984100000000, 0.0005531500000000, -0.0003015300000000 ] - [ 0.0002910200000000, 0.0207070900000000, -0.0008598200000000 ] - [ 0.0001604200000000, 0.0004095100000000, -0.0001732400000000 ] - [ -0.0133007500000000, 0.0225830800000000, 0.0053810200000000 ] - [ 0.0006781700000000, 0.0002056600000000, 0.0001421100000000 ] - [ -0.0001259900000000, 0.0007429300000000, -0.0001301200000000 ] - [ 0.0000427800000000, 0.0000333800000000, 0.0000056700000000 ] - [ 0.0239401900000000, -0.1095429400000000, 0.0146178600000000 ] - [ -0.0003169000000000, -0.0006568500000000, 0.0004129500000000 ] - [ 0.0004541700000000, -0.0015561900000000, 0.0000274300000000 ] - [ -0.0000981400000000, -0.0002897300000000, -0.0000586000000000 ] - [ -0.0000399000000000, 0.0166759800000000, -0.0007447200000000 ] - [ -0.0001300400000000, 0.0005794200000000, 0.0002221600000000 ] - [ 0.0000401700000000, 0.0009505700000000, 0.0002871900000000 ] - [ -0.0000798000000000, 0.0002813800000000, -0.0000398400000000 ] - [ 0.0015591300000000, 0.0035704100000000, -0.0014188500000000 ] - [ -0.0012228700000000, 0.0035739100000000, 0.0015943800000000 ] - [ 0.0000933400000000, 0.0007530800000000, 0.0003931800000000 ] - [ -0.0002471500000000, 0.0007522700000000, 0.0000943900000000 ] - [ -0.0012955500000000, -0.0048973900000000, -0.0007064500000000 ] - [ 0.0001798300000000, -0.0049093900000000, 0.0003041700000000 ] - [ -0.0000343200000000, -0.0008653800000000, 0.0005376600000000 ] - [ -0.0001734300000000, -0.0008653400000000, 0.0002845100000000 ] - [ -0.0006024500000000, 0.0001408600000000, -0.0001618700000000 ] - [ 0.0112050300000000, 0.0185531800000000, -0.0096809100000000 ] - [ -0.0003277300000000, 0.0000041800000000, 0.0001568900000000 ] - [ 0.0005277700000000, 0.0004163500000000, 0.0004631300000000 ] - [ 0.0010661400000000, -0.0006975400000000, -0.0031477000000000 ] - [ 0.0001178600000000, 0.0000280000000000, -0.0002850800000000 ] - [ -0.0066232900000000, 0.0060170600000000, 0.0157122400000000 ] - [ 0.0000891500000000, -0.0002169100000000, -0.0000178700000000 ] - [ -0.0002679400000000, 0.0031717700000000, 0.0012939800000000 ] - [ 0.0000529500000000, 0.0005281100000000, -0.0000001800000000 ] - [ -0.0003773600000000, 0.0031736800000000, 0.0003474700000000 ] - [ 0.0001197400000000, 0.0005243400000000, -0.0000939000000000 ] - [ -0.0020010500000000, -0.0023646500000000, 0.0086550100000000 ] - [ 0.0001187700000000, -0.0006163700000000, 0.0000250100000000 ] - [ -0.0026119000000000, -0.0023587800000000, -0.0097946000000000 ] - [ 0.0001733400000000, -0.0006120500000000, -0.0001668300000000 ] - [ -0.0011766800000000, 0.0023826800000000, 0.0009576700000000 ] - [ 0.0032951600000000, 0.0063188000000000, 0.0003830700000000 ] - [ -0.0000391700000000, 0.0008057300000000, -0.0001734600000000 ] - [ 0.0002092800000000, 0.0025113900000000, -0.0011652100000000 ] - [ -0.0011604300000000, -0.0014534400000000, 0.0005230800000000 ] - [ 0.0033331500000000, -0.0024923500000000, 0.0023205800000000 ] - [ -0.0005649500000000, -0.0006586400000000, -0.0003379700000000 ] - [ 0.0006769400000000, -0.0016178000000000, -0.0009706900000000 ] - [ 0.0095040400000000, 0.0041374300000000, -0.0086619000000000 ] - [ -0.0055331500000000, -0.0011832600000000, -0.0015138900000000 ] - [ 0.0007725500000000, -0.0015770300000000, 0.0046300400000000 ] - [ -0.0004366300000000, -0.0000587100000000, 0.0001260100000000 ]- atom: 37 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0017382900000000, -0.0004597400000000, 0.0007773000000000 ] - [ 0.0101057400000000, -0.0260405300000000, 0.0069627800000000 ] - [ 0.0008886100000000, -0.0001245900000000, 0.0001692400000000 ] - [ -0.0010502600000000, -0.0007747500000000, 0.0025921300000000 ] - [ 0.0035718600000000, -0.0092988400000000, 0.0043921200000000 ] - [ -0.0011199200000000, -0.0004035500000000, 0.0004987000000000 ] - [ -0.0005644000000000, -0.0009979700000000, -0.0015626200000000 ] - [ -0.0002280100000000, -0.0000434100000000, -0.0011625500000000 ] - [ -0.0017561900000000, 0.0009853500000000, 0.0025614100000000 ] - [ 0.0006451400000000, 0.0002903000000000, 0.0005520000000000 ] - [ -0.0055736200000000, 0.0045706400000000, -0.0061833900000000 ] - [ 0.0037797200000000, -0.0000084300000000, -0.0012366900000000 ] - [ 0.0097446400000000, 0.0116457100000000, 0.0111036800000000 ] - [ -0.0014925200000000, 0.0000835000000000, 0.0001755200000000 ] - [ 0.0003455600000000, 0.0012087100000000, -0.0016180400000000 ] - [ -0.0001144800000000, 0.0001482200000000, -0.0001494500000000 ] - [ 0.0024573500000000, 0.0102990800000000, -0.0007360100000000 ] - [ -0.0001245900000000, 0.0022361300000000, -0.0005864200000000 ] - [ 0.0003059700000000, 0.0017298300000000, 0.0005165800000000 ] - [ 0.0000853000000000, 0.0003769600000000, -0.0002150400000000 ] - [ -0.0009310300000000, -0.0189553400000000, -0.0001436900000000 ] - [ 0.0010357300000000, -0.0023005000000000, -0.0002251900000000 ] - [ -0.0013359800000000, -0.0023307400000000, -0.0011231800000000 ] - [ 0.0001620100000000, -0.0004267400000000, -0.0003484200000000 ] - [ 0.0002055600000000, 0.0019797200000000, 0.0005133400000000 ] - [ -0.0001206600000000, 0.0005517000000000, 0.0003251800000000 ] - [ -0.0029742200000000, 0.0102427300000000, 0.0007345900000000 ] - [ 0.0004658300000000, 0.0006503600000000, 0.0004556300000000 ] - [ 0.0014139100000000, -0.0024022800000000, 0.0016607700000000 ] - [ -0.0001889800000000, -0.0005504000000000, 0.0003039500000000 ] - [ -0.0004175000000000, -0.0206585700000000, 0.0009623300000000 ] - [ -0.0001291600000000, -0.0004207000000000, 0.0001974600000000 ] - [ 0.0135628800000000, -0.0228099400000000, -0.0054351100000000 ] - [ -0.0006783000000000, -0.0001918900000000, -0.0000848600000000 ] - [ 0.0001294300000000, -0.0007303500000000, 0.0001704300000000 ] - [ -0.0000377900000000, -0.0000320600000000, 0.0000427900000000 ] - [ -0.0232176900000000, 0.1088342500000000, -0.0141331100000000 ] - [ 0.0002864900000000, 0.0007023100000000, -0.0003621500000000 ] - [ -0.0004612900000000, 0.0015950200000000, 0.0000115500000000 ] - [ 0.0000752200000000, 0.0003364400000000, 0.0000986500000000 ] - [ 0.0000247000000000, -0.0164869200000000, 0.0007957900000000 ] - [ 0.0001019400000000, -0.0006275600000000, -0.0001775300000000 ] - [ -0.0000579000000000, -0.0009960100000000, -0.0002557900000000 ] - [ 0.0000596300000000, -0.0003274000000000, 0.0000762900000000 ] - [ -0.0015663400000000, -0.0036289100000000, 0.0013862700000000 ] - [ 0.0011882400000000, -0.0036256800000000, -0.0016198500000000 ] - [ -0.0001145400000000, -0.0007980900000000, -0.0004372200000000 ] - [ 0.0002260100000000, -0.0007990700000000, -0.0001462300000000 ] - [ 0.0011405700000000, 0.0049500800000000, 0.0006276000000000 ] - [ -0.0001073300000000, 0.0049386900000000, -0.0003466500000000 ] - [ 0.0000122900000000, 0.0009097300000000, -0.0005782800000000 ] - [ 0.0001533600000000, 0.0009098800000000, -0.0003262300000000 ] - [ 0.0006064000000000, -0.0001293700000000, 0.0001117200000000 ] - [ -0.0113837900000000, -0.0187125100000000, 0.0097837100000000 ] - [ 0.0003310500000000, 0.0000012800000000, -0.0002105500000000 ] - [ -0.0005122700000000, -0.0004077800000000, -0.0005245700000000 ] - [ -0.0010507700000000, 0.0006798300000000, 0.0031824000000000 ] - [ -0.0001280300000000, -0.0000323300000000, 0.0003451300000000 ] - [ 0.0065839000000000, -0.0060387900000000, -0.0155493300000000 ] - [ -0.0000989700000000, 0.0002084100000000, 0.0000685500000000 ] - [ 0.0003085900000000, -0.0031317800000000, -0.0012768800000000 ] - [ -0.0000442500000000, -0.0004769000000000, 0.0000397700000000 ] - [ 0.0004037000000000, -0.0031295900000000, -0.0002917100000000 ] - [ -0.0001035500000000, -0.0004805100000000, 0.0001365000000000 ] - [ 0.0020154400000000, 0.0023789800000000, -0.0085521900000000 ] - [ -0.0001033200000000, 0.0005671800000000, 0.0000163800000000 ] - [ 0.0026053600000000, 0.0023853000000000, 0.0097678700000000 ] - [ -0.0001558400000000, 0.0005715100000000, 0.0002054900000000 ] - [ 0.0012082000000000, -0.0023475800000000, -0.0010053300000000 ] - [ -0.0033419400000000, -0.0063070200000000, -0.0004559600000000 ] - [ 0.0000577400000000, -0.0007569100000000, 0.0001320000000000 ] - [ -0.0001884900000000, -0.0024753100000000, 0.0011377800000000 ] - [ 0.0011750200000000, 0.0014155500000000, -0.0005597100000000 ] - [ -0.0033068300000000, 0.0024722100000000, -0.0023526200000000 ] - [ 0.0005762700000000, 0.0006173900000000, 0.0002902500000000 ] - [ -0.0006507300000000, 0.0015825000000000, 0.0009210200000000 ] - [ -0.0094420000000000, -0.0041574500000000, 0.0085617900000000 ] - [ 0.0054460800000000, 0.0011557600000000, 0.0014489200000000 ] - [ -0.0007841000000000, 0.0015641800000000, -0.0046532400000000 ] - [ 0.0004278600000000, 0.0000593400000000, -0.0001875600000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0027257900000000, -0.0004458600000000, 0.0040295900000000 ] - [ 0.0071454100000000, -0.0097844200000000, 0.0179874600000000 ] - [ -0.0012314700000000, -0.0000982700000000, -0.0024182000000000 ] - [ 0.0018366400000000, -0.0000676000000000, -0.0084963400000000 ] - [ -0.0063208900000000, -0.0045463900000000, 0.0099301900000000 ] - [ 0.0021656800000000, -0.0012074100000000, 0.0014170200000000 ] - [ 0.0013190400000000, 0.0027797600000000, -0.0078884700000000 ] - [ -0.0006616300000000, 0.0001865800000000, -0.0025535400000000 ] - [ 0.0040324000000000, -0.0032609800000000, -0.0049896600000000 ] - [ -0.0014974600000000, -0.0006446500000000, -0.0028701900000000 ] - [ -0.0061492300000000, 0.0053065900000000, 0.0041013500000000 ] - [ 0.0029246100000000, 0.0008744000000000, 0.0009910800000000 ] - [ -0.0051425100000000, -0.0092974200000000, 0.0086187300000000 ] - [ 0.0008739200000000, -0.0000344200000000, 0.0022380000000000 ] - [ 0.0021884600000000, 0.0022925900000000, -0.0065139200000000 ] - [ -0.0005182300000000, 0.0002409600000000, -0.0018284200000000 ] - [ 0.0002431500000000, 0.0019044200000000, 0.0034915300000000 ] - [ -0.0014424300000000, 0.0008322200000000, 0.0023004400000000 ] - [ -0.0009513000000000, -0.0006296200000000, -0.0029149800000000 ] - [ 0.0009951200000000, -0.0001396000000000, -0.0017779200000000 ] - [ -0.0039942700000000, 0.0006300100000000, 0.0243292000000000 ] - [ -0.0017789900000000, -0.0000645600000000, 0.0047920800000000 ] - [ -0.0041665600000000, -0.0010577500000000, -0.0074968000000000 ] - [ 0.0011824200000000, 0.0000149100000000, -0.0021160700000000 ] - [ -0.0000460800000000, 0.0005236700000000, -0.0033224600000000 ] - [ 0.0004990100000000, -0.0000895000000000, -0.0013145600000000 ] - [ 0.0006556700000000, -0.0031849400000000, 0.0041474600000000 ] - [ -0.0007350000000000, -0.0000888200000000, 0.0008023800000000 ] - [ -0.0043373700000000, 0.0008280700000000, -0.0076695400000000 ] - [ 0.0005896200000000, 0.0001410900000000, -0.0015665300000000 ] - [ -0.0092331700000000, -0.0012260600000000, 0.0339207500000000 ] - [ -0.0010596600000000, 0.0002239100000000, 0.0004860500000000 ] - [ -0.0039275700000000, 0.0058386000000000, -0.0055259600000000 ] - [ -0.0000767600000000, -0.0002197500000000, -0.0021045600000000 ] - [ 0.0017735800000000, -0.0016602700000000, 0.0048400400000000 ] - [ -0.0002212000000000, -0.0001096000000000, 0.0018412400000000 ] - [ 0.0416234600000000, 0.0146076500000000, -0.1483489400000000 ] - [ -0.0003000700000000, 0.0004104800000000, -0.0016763100000000 ] - [ 0.0000352100000000, 0.0000360900000000, 0.0065427900000000 ] - [ -0.0001175800000000, -0.0000552000000000, 0.0012350500000000 ] - [ -0.0005851500000000, 0.0007182800000000, -0.0064406700000000 ] - [ 0.0001075000000000, -0.0002244600000000, -0.0013229900000000 ] - [ 0.0000467700000000, -0.0002944600000000, 0.0030119400000000 ] - [ -0.0000819000000000, 0.0000347000000000, 0.0011295400000000 ] - [ 0.0012306800000000, 0.0015904200000000, -0.0045394900000000 ] - [ -0.0006091000000000, -0.0014188300000000, -0.0045152200000000 ] - [ -0.0002324500000000, 0.0000949700000000, 0.0022689400000000 ] - [ 0.0001157100000000, 0.0003924800000000, 0.0022690100000000 ] - [ 0.0053861800000000, -0.0003040400000000, -0.0051332700000000 ] - [ -0.0076976000000000, 0.0006789700000000, -0.0051197000000000 ] - [ -0.0005503300000000, -0.0002802700000000, 0.0027258600000000 ] - [ 0.0000245200000000, -0.0005363100000000, 0.0027287800000000 ] - [ 0.0009252700000000, -0.0001906700000000, -0.0012146300000000 ] - [ -0.0053344900000000, -0.0107409100000000, -0.0019534200000000 ] - [ -0.0009700300000000, -0.0000273200000000, 0.0014265600000000 ] - [ 0.0005988000000000, 0.0010198500000000, 0.0037238500000000 ] - [ 0.0005884700000000, -0.0016394200000000, 0.0037264500000000 ] - [ -0.0005851700000000, -0.0001130700000000, 0.0007323000000000 ] - [ -0.0095878300000000, 0.0159711100000000, 0.0173257700000000 ] - [ 0.0003519900000000, 0.0002245700000000, -0.0001519200000000 ] - [ -0.0001904600000000, 0.0003419100000000, 0.0007932100000000 ] - [ 0.0004400600000000, -0.0000933600000000, 0.0000824700000000 ] - [ 0.0008167100000000, 0.0013110200000000, 0.0007773000000000 ] - [ -0.0003882600000000, 0.0000031300000000, 0.0000754400000000 ] - [ -0.0069550100000000, 0.0096735800000000, 0.0258461600000000 ] - [ 0.0008106100000000, 0.0001642100000000, 0.0002169700000000 ] - [ 0.0078352100000000, -0.0087122000000000, 0.0262753700000000 ] - [ -0.0004665800000000, -0.0000273800000000, 0.0002080300000000 ] - [ -0.0015614200000000, -0.0009585100000000, -0.0003771500000000 ] - [ 0.0028796700000000, -0.0004058800000000, 0.0015539000000000 ] - [ 0.0008867300000000, 0.0001766400000000, 0.0004118900000000 ] - [ -0.0020971900000000, 0.0011821400000000, 0.0014947400000000 ] - [ -0.0025746300000000, 0.0005204000000000, -0.0003529700000000 ] - [ 0.0070943700000000, 0.0023043900000000, 0.0036875100000000 ] - [ 0.0021325200000000, -0.0003362200000000, 0.0006111600000000 ] - [ -0.0029536800000000, -0.0009724700000000, 0.0023488200000000 ] - [ -0.0124447000000000, -0.0100419000000000, 0.0051541400000000 ] - [ 0.0038265000000000, 0.0006672700000000, -0.0001981300000000 ] - [ 0.0019217900000000, 0.0003934100000000, 0.0049973800000000 ] - [ -0.0010538300000000, 0.0000953100000000, 0.0010670000000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0027065000000000, 0.0004660700000000, -0.0040921100000000 ] - [ -0.0074613200000000, 0.0100804300000000, -0.0180533700000000 ] - [ 0.0012239600000000, 0.0000958700000000, 0.0023756900000000 ] - [ -0.0018133900000000, 0.0000680100000000, 0.0084229500000000 ] - [ 0.0065371800000000, 0.0048527900000000, -0.0094671400000000 ] - [ -0.0021571300000000, 0.0012239300000000, -0.0013506300000000 ] - [ -0.0013347000000000, -0.0028044800000000, 0.0079169100000000 ] - [ 0.0006693100000000, -0.0001840500000000, 0.0025868600000000 ] - [ -0.0040630200000000, 0.0032835800000000, 0.0049233500000000 ] - [ 0.0014908600000000, 0.0006542600000000, 0.0028186300000000 ] - [ 0.0061181600000000, -0.0053089700000000, -0.0040701400000000 ] - [ -0.0029407500000000, -0.0008836300000000, -0.0010101800000000 ] - [ 0.0050813200000000, 0.0091477200000000, -0.0087158300000000 ] - [ -0.0008718100000000, 0.0000316000000000, -0.0022070100000000 ] - [ -0.0021646700000000, -0.0022722000000000, 0.0065515300000000 ] - [ 0.0005063200000000, -0.0002421300000000, 0.0018769700000000 ] - [ -0.0002255100000000, -0.0019201800000000, -0.0035025200000000 ] - [ 0.0014411400000000, -0.0008323900000000, -0.0022987900000000 ] - [ 0.0009423400000000, 0.0006333400000000, 0.0029082700000000 ] - [ -0.0009850300000000, 0.0001388900000000, 0.0017794400000000 ] - [ 0.0050687500000000, -0.0009091600000000, -0.0248884700000000 ] - [ 0.0017734400000000, 0.0000542600000000, -0.0048272800000000 ] - [ 0.0041354700000000, 0.0010420200000000, 0.0074800300000000 ] - [ -0.0011759700000000, -0.0000152100000000, 0.0021145100000000 ] - [ 0.0000480100000000, -0.0005291700000000, 0.0033045800000000 ] - [ -0.0005008000000000, 0.0000922300000000, 0.0013084100000000 ] - [ -0.0006570600000000, 0.0031382300000000, -0.0040994900000000 ] - [ 0.0007257100000000, 0.0000885300000000, -0.0007947300000000 ] - [ 0.0043686900000000, -0.0008289300000000, 0.0076804100000000 ] - [ -0.0005891200000000, -0.0001431400000000, 0.0015603400000000 ] - [ 0.0073573600000000, 0.0006635700000000, -0.0315496200000000 ] - [ 0.0010845700000000, -0.0002353500000000, -0.0004491000000000 ] - [ 0.0038870800000000, -0.0057361200000000, 0.0056335100000000 ] - [ 0.0000876800000000, 0.0002250800000000, 0.0021661500000000 ] - [ -0.0017481000000000, 0.0016393900000000, -0.0047613200000000 ] - [ 0.0002258300000000, 0.0001086900000000, -0.0017845100000000 ] - [ -0.0407101000000000, -0.0141552600000000, 0.1461724500000000 ] - [ 0.0002753000000000, -0.0003660700000000, 0.0017195600000000 ] - [ -0.0000550300000000, 0.0000187000000000, -0.0064924700000000 ] - [ 0.0000979800000000, 0.0001002300000000, -0.0011930500000000 ] - [ 0.0005791200000000, -0.0008207100000000, 0.0064670100000000 ] - [ -0.0001285400000000, 0.0001769600000000, 0.0013601600000000 ] - [ -0.0000647800000000, 0.0002500500000000, -0.0029710400000000 ] - [ 0.0000649800000000, -0.0000794000000000, -0.0010901400000000 ] - [ -0.0012421300000000, -0.0016215300000000, 0.0044633000000000 ] - [ 0.0005800800000000, 0.0013884200000000, 0.0044874000000000 ] - [ 0.0002193000000000, -0.0001441700000000, -0.0023050900000000 ] - [ -0.0001402800000000, -0.0004358600000000, -0.0023055000000000 ] - [ -0.0055453500000000, 0.0003448400000000, 0.0050120900000000 ] - [ 0.0077464400000000, -0.0006571400000000, 0.0050260700000000 ] - [ 0.0005417600000000, 0.0003293200000000, -0.0027628900000000 ] - [ -0.0000527500000000, 0.0005780900000000, -0.0027598100000000 ] - [ -0.0009158400000000, 0.0002011800000000, 0.0011482700000000 ] - [ 0.0053559000000000, 0.0107718800000000, 0.0018179400000000 ] - [ 0.0009870300000000, 0.0000314300000000, -0.0014810800000000 ] - [ -0.0005967800000000, -0.0010282900000000, -0.0037720400000000 ] - [ -0.0006032100000000, 0.0016503600000000, -0.0036562100000000 ] - [ 0.0005760500000000, 0.0001119800000000, -0.0006585000000000 ] - [ 0.0094361800000000, -0.0157206800000000, -0.0170515200000000 ] - [ -0.0003615700000000, -0.0002325400000000, 0.0001990600000000 ] - [ 0.0002117200000000, -0.0002986500000000, -0.0007325300000000 ] - [ -0.0004225500000000, 0.0001360500000000, -0.0000355800000000 ] - [ -0.0008000000000000, -0.0012613400000000, -0.0007486100000000 ] - [ 0.0004066000000000, 0.0000408000000000, -0.0000428400000000 ] - [ 0.0070991900000000, -0.0098904700000000, -0.0262262500000000 ] - [ -0.0007956800000000, -0.0002074300000000, -0.0001717400000000 ] - [ -0.0076879000000000, 0.0084993400000000, -0.0257971300000000 ] - [ 0.0004861200000000, -0.0000164400000000, -0.0001808600000000 ] - [ 0.0015760100000000, 0.0010032900000000, 0.0003547300000000 ] - [ -0.0028577400000000, 0.0004323900000000, -0.0015826900000000 ] - [ -0.0008620300000000, -0.0001305500000000, -0.0004580700000000 ] - [ 0.0021069800000000, -0.0011228100000000, -0.0015434500000000 ] - [ 0.0025977200000000, -0.0005608700000000, 0.0003299300000000 ] - [ -0.0071305100000000, -0.0023693100000000, -0.0037379600000000 ] - [ -0.0020960600000000, 0.0002945200000000, -0.0006634300000000 ] - [ 0.0029476000000000, 0.0009218100000000, -0.0023944100000000 ] - [ 0.0125155500000000, 0.0100965800000000, -0.0051748700000000 ] - [ -0.0038257000000000, -0.0006693300000000, 0.0001357600000000 ] - [ -0.0019232300000000, -0.0003803700000000, -0.0050556500000000 ] - [ 0.0010318600000000, -0.0000923800000000, -0.0011346400000000 ]