# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3c76d326-3394-4403-8477-1745e44c47be/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 Rb2CoI4 / P2_1/m (11) / materials id 27517](https://mdr.nims.go.jp/datasets/9075e874-1e13-433a-8219-93f03e9c0d6c) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.187160190000000, 0.000000000000000, -0.275835500000000 ] # a - [ 0.000000000000000, 7.636673970000000, 0.000000000000000 ] # b - [ -3.578687830000000, 0.000000000000000, 9.895754340000000 ] # c points: - symbol: Co # 1 coordinates: [ 0.302182240000000, 0.250000000000000, 0.217076290000000 ] mass: 58.933195 - symbol: Co # 2 coordinates: [ 0.697817760000000, 0.750000000000000, 0.782923710000000 ] mass: 58.933195 - symbol: Rb # 3 coordinates: [ 0.285598420000000, 0.750000000000000, 0.956102380000000 ] mass: 85.467800 - symbol: Rb # 4 coordinates: [ 0.714401580000000, 0.250000000000000, 0.043897620000000 ] mass: 85.467800 - symbol: Rb # 5 coordinates: [ 0.801512060000000, 0.250000000000000, 0.591948020000000 ] mass: 85.467800 - symbol: Rb # 6 coordinates: [ 0.198487940000000, 0.750000000000000, 0.408051980000000 ] mass: 85.467800 - symbol: I # 7 coordinates: [ 0.834194930000000, 0.750000000000000, 0.038801860000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.165805070000000, 0.250000000000000, 0.961198140000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.873396540000000, 0.750000000000000, 0.621852620000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.126603460000000, 0.250000000000000, 0.378147380000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.464230500000000, 0.003883760000000, 0.721047260000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.535769500000000, 0.503883760000000, 0.278952740000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.535769500000000, 0.996116240000000, 0.278952740000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.464230500000000, 0.496116240000000, 0.721047260000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.141095317958441, 0.000000000000000, 0.051025528716576 ] # a* - [ 0.000000000000000, 0.130947059404187, 0.000000000000000 ] # b* - [ 0.003932908623187, 0.000000000000000, 0.102475730235872 ] # c*unit_cell: lattice: - [ 7.187160190000000, 0.000000000000000, -0.275835500000000 ] # a - [ 0.000000000000000, 7.636673970000000, 0.000000000000000 ] # b - [ -3.578687830000000, 0.000000000000000, 9.895754340000000 ] # c points: - symbol: Co # 1 coordinates: [ 0.302182240000000, 0.250000000000000, 0.217076290000000 ] mass: 58.933195 reduced_to: 1 - symbol: Co # 2 coordinates: [ 0.697817760000000, 0.750000000000000, 0.782923710000000 ] mass: 58.933195 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.285598420000000, 0.750000000000000, 0.956102380000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 4 coordinates: [ 0.714401580000000, 0.250000000000000, 0.043897620000000 ] mass: 85.467800 reduced_to: 4 - symbol: Rb # 5 coordinates: [ 0.801512060000000, 0.250000000000000, 0.591948020000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.198487940000000, 0.750000000000000, 0.408051980000000 ] mass: 85.467800 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.834194930000000, 0.750000000000000, 0.038801860000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.165805070000000, 0.250000000000000, 0.961198140000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.873396540000000, 0.750000000000000, 0.621852620000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.126603460000000, 0.250000000000000, 0.378147380000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.464230500000000, 0.003883760000000, 0.721047260000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.535769500000000, 0.503883760000000, 0.278952740000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.535769500000000, 0.996116240000000, 0.278952740000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.464230500000000, 0.496116240000000, 0.721047260000000 ] mass: 126.904470 reduced_to: 14supercell: lattice: - [ 14.374320380000000, 0.000000000000000, -0.551671000000000 ] # a - [ 0.000000000000000, 15.273347940000001, 0.000000000000000 ] # b - [ -7.157375660000000, 0.000000000000000, 19.791508680000000 ] # c points: - symbol: Co # 1 coordinates: [ 0.151091120000000, 0.125000000000000, 0.108538145000000 ] mass: 58.933195 reduced_to: 1 - symbol: Co # 2 coordinates: [ 0.651091120000000, 0.125000000000000, 0.108538145000000 ] mass: 58.933195 reduced_to: 1 - symbol: Co # 3 coordinates: [ 0.151091120000000, 0.625000000000000, 0.108538145000000 ] mass: 58.933195 reduced_to: 1 - symbol: Co # 4 coordinates: [ 0.651091120000000, 0.625000000000000, 0.108538145000000 ] mass: 58.933195 reduced_to: 1 - symbol: Co # 5 coordinates: [ 0.151091120000000, 0.125000000000000, 0.608538145000000 ] mass: 58.933195 reduced_to: 1 - symbol: Co # 6 coordinates: [ 0.651091120000000, 0.125000000000000, 0.608538145000000 ] mass: 58.933195 reduced_to: 1 - symbol: Co # 7 coordinates: [ 0.151091120000000, 0.625000000000000, 0.608538145000000 ] mass: 58.933195 reduced_to: 1 - symbol: Co # 8 coordinates: [ 0.651091120000000, 0.625000000000000, 0.608538145000000 ] mass: 58.933195 reduced_to: 1 - symbol: Co # 9 coordinates: [ 0.348908880000000, 0.375000000000000, 0.391461855000000 ] mass: 58.933195 reduced_to: 9 - symbol: Co # 10 coordinates: [ 0.848908880000000, 0.375000000000000, 0.391461855000000 ] mass: 58.933195 reduced_to: 9 - symbol: Co # 11 coordinates: [ 0.348908880000000, 0.875000000000000, 0.391461855000000 ] mass: 58.933195 reduced_to: 9 - symbol: Co # 12 coordinates: [ 0.848908880000000, 0.875000000000000, 0.391461855000000 ] mass: 58.933195 reduced_to: 9 - symbol: Co # 13 coordinates: [ 0.348908880000000, 0.375000000000000, 0.891461855000000 ] mass: 58.933195 reduced_to: 9 - symbol: Co # 14 coordinates: [ 0.848908880000000, 0.375000000000000, 0.891461855000000 ] mass: 58.933195 reduced_to: 9 - symbol: Co # 15 coordinates: [ 0.348908880000000, 0.875000000000000, 0.891461855000000 ] mass: 58.933195 reduced_to: 9 - symbol: Co # 16 coordinates: [ 0.848908880000000, 0.875000000000000, 0.891461855000000 ] mass: 58.933195 reduced_to: 9 - symbol: Rb # 17 coordinates: [ 0.142799210000000, 0.375000000000000, 0.478051190000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 18 coordinates: [ 0.642799210000000, 0.375000000000000, 0.478051190000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 19 coordinates: [ 0.142799210000000, 0.875000000000000, 0.478051190000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 20 coordinates: [ 0.642799210000000, 0.875000000000000, 0.478051190000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 21 coordinates: [ 0.142799210000000, 0.375000000000000, 0.978051190000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 22 coordinates: [ 0.642799210000000, 0.375000000000000, 0.978051190000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 23 coordinates: [ 0.142799210000000, 0.875000000000000, 0.978051190000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 24 coordinates: [ 0.642799210000000, 0.875000000000000, 0.978051190000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 25 coordinates: [ 0.357200790000000, 0.125000000000000, 0.021948810000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 26 coordinates: [ 0.857200790000000, 0.125000000000000, 0.021948810000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 27 coordinates: [ 0.357200790000000, 0.625000000000000, 0.021948810000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 28 coordinates: [ 0.857200790000000, 0.625000000000000, 0.021948810000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 29 coordinates: [ 0.357200790000000, 0.125000000000000, 0.521948810000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 30 coordinates: [ 0.857200790000000, 0.125000000000000, 0.521948810000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 31 coordinates: [ 0.357200790000000, 0.625000000000000, 0.521948810000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 32 coordinates: [ 0.857200790000000, 0.625000000000000, 0.521948810000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 33 coordinates: [ 0.400756030000000, 0.125000000000000, 0.295974010000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 34 coordinates: [ 0.900756030000000, 0.125000000000000, 0.295974010000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 35 coordinates: [ 0.400756030000000, 0.625000000000000, 0.295974010000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 36 coordinates: [ 0.900756030000000, 0.625000000000000, 0.295974010000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 37 coordinates: [ 0.400756030000000, 0.125000000000000, 0.795974010000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 38 coordinates: [ 0.900756030000000, 0.125000000000000, 0.795974010000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 39 coordinates: [ 0.400756030000000, 0.625000000000000, 0.795974010000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 40 coordinates: [ 0.900756030000000, 0.625000000000000, 0.795974010000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 41 coordinates: [ 0.099243970000000, 0.375000000000000, 0.204025990000000 ] mass: 85.467800 reduced_to: 41 - symbol: Rb # 42 coordinates: [ 0.599243970000000, 0.375000000000000, 0.204025990000000 ] mass: 85.467800 reduced_to: 41 - symbol: Rb # 43 coordinates: [ 0.099243970000000, 0.875000000000000, 0.204025990000000 ] mass: 85.467800 reduced_to: 41 - symbol: Rb # 44 coordinates: [ 0.599243970000000, 0.875000000000000, 0.204025990000000 ] mass: 85.467800 reduced_to: 41 - symbol: Rb # 45 coordinates: [ 0.099243970000000, 0.375000000000000, 0.704025990000000 ] mass: 85.467800 reduced_to: 41 - symbol: Rb # 46 coordinates: [ 0.599243970000000, 0.375000000000000, 0.704025990000000 ] mass: 85.467800 reduced_to: 41 - symbol: Rb # 47 coordinates: [ 0.099243970000000, 0.875000000000000, 0.704025990000000 ] mass: 85.467800 reduced_to: 41 - symbol: Rb # 48 coordinates: [ 0.599243970000000, 0.875000000000000, 0.704025990000000 ] mass: 85.467800 reduced_to: 41 - symbol: I # 49 coordinates: [ 0.417097465000000, 0.375000000000000, 0.019400930000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.917097465000000, 0.375000000000000, 0.019400930000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.417097465000000, 0.875000000000000, 0.019400930000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.917097465000000, 0.875000000000000, 0.019400930000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.417097465000000, 0.375000000000000, 0.519400930000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 54 coordinates: [ 0.917097465000000, 0.375000000000000, 0.519400930000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 55 coordinates: [ 0.417097465000000, 0.875000000000000, 0.519400930000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 56 coordinates: [ 0.917097465000000, 0.875000000000000, 0.519400930000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 57 coordinates: [ 0.082902535000000, 0.125000000000000, 0.480599070000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.582902535000000, 0.125000000000000, 0.480599070000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.082902535000000, 0.625000000000000, 0.480599070000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.582902535000000, 0.625000000000000, 0.480599070000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.082902535000000, 0.125000000000000, 0.980599070000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 62 coordinates: [ 0.582902535000000, 0.125000000000000, 0.980599070000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 63 coordinates: [ 0.082902535000000, 0.625000000000000, 0.980599070000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 64 coordinates: [ 0.582902535000000, 0.625000000000000, 0.980599070000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 65 coordinates: [ 0.436698270000000, 0.375000000000000, 0.310926310000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.936698270000000, 0.375000000000000, 0.310926310000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.436698270000000, 0.875000000000000, 0.310926310000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.936698270000000, 0.875000000000000, 0.310926310000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.436698270000000, 0.375000000000000, 0.810926310000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 70 coordinates: [ 0.936698270000000, 0.375000000000000, 0.810926310000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 71 coordinates: [ 0.436698270000000, 0.875000000000000, 0.810926310000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 72 coordinates: [ 0.936698270000000, 0.875000000000000, 0.810926310000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 73 coordinates: [ 0.063301730000000, 0.125000000000000, 0.189073690000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.563301730000000, 0.125000000000000, 0.189073690000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.063301730000000, 0.625000000000000, 0.189073690000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.563301730000000, 0.625000000000000, 0.189073690000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.063301730000000, 0.125000000000000, 0.689073690000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 78 coordinates: [ 0.563301730000000, 0.125000000000000, 0.689073690000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 79 coordinates: [ 0.063301730000000, 0.625000000000000, 0.689073690000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 80 coordinates: [ 0.563301730000000, 0.625000000000000, 0.689073690000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 81 coordinates: [ 0.232115250000000, 0.001941880000000, 0.360523630000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.732115250000000, 0.001941880000000, 0.360523630000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.232115250000000, 0.501941880000000, 0.360523630000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 84 coordinates: [ 0.732115250000000, 0.501941880000000, 0.360523630000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 85 coordinates: [ 0.232115250000000, 0.001941880000000, 0.860523630000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 86 coordinates: [ 0.732115250000000, 0.001941880000000, 0.860523630000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 87 coordinates: [ 0.232115250000000, 0.501941880000000, 0.860523630000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 88 coordinates: [ 0.732115250000000, 0.501941880000000, 0.860523630000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 89 coordinates: [ 0.267884750000000, 0.251941880000000, 0.139476370000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 90 coordinates: [ 0.767884750000000, 0.251941880000000, 0.139476370000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 91 coordinates: [ 0.267884750000000, 0.751941880000000, 0.139476370000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 92 coordinates: [ 0.767884750000000, 0.751941880000000, 0.139476370000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 93 coordinates: [ 0.267884750000000, 0.251941880000000, 0.639476370000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 94 coordinates: [ 0.767884750000000, 0.251941880000000, 0.639476370000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 95 coordinates: [ 0.267884750000000, 0.751941880000000, 0.639476370000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 96 coordinates: [ 0.767884750000000, 0.751941880000000, 0.639476370000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 97 coordinates: [ 0.267884750000000, 0.498058120000000, 0.139476370000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 98 coordinates: [ 0.767884750000000, 0.498058120000000, 0.139476370000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 99 coordinates: [ 0.267884750000000, 0.998058120000000, 0.139476370000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 100 coordinates: [ 0.767884750000000, 0.998058120000000, 0.139476370000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 101 coordinates: [ 0.267884750000000, 0.498058120000000, 0.639476370000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 102 coordinates: [ 0.767884750000000, 0.498058120000000, 0.639476370000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 103 coordinates: [ 0.267884750000000, 0.998058120000000, 0.639476370000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 104 coordinates: [ 0.767884750000000, 0.998058120000000, 0.639476370000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 105 coordinates: [ 0.232115250000000, 0.248058120000000, 0.360523630000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 106 coordinates: [ 0.732115250000000, 0.248058120000000, 0.360523630000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 107 coordinates: [ 0.232115250000000, 0.748058120000000, 0.360523630000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 108 coordinates: [ 0.732115250000000, 0.748058120000000, 0.360523630000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 109 coordinates: [ 0.232115250000000, 0.248058120000000, 0.860523630000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 110 coordinates: [ 0.732115250000000, 0.248058120000000, 0.860523630000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 111 coordinates: [ 0.232115250000000, 0.748058120000000, 0.860523630000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 112 coordinates: [ 0.732115250000000, 0.748058120000000, 0.860523630000000 ] mass: 126.904470 reduced_to: 105displacements:- atom: 1 displacement: [ 0.0099926434154828, 0.0000000000000000, -0.0003835069373668 ] forces: - [ 0.0018257000000000, 0.0000000000000000, 0.0493465100000000 ] - [ 0.0787322600000000, 0.0000000000000000, 0.0376249200000000 ] - [ 0.0784453200000000, 0.0000000000000000, 0.0377978100000000 ] - [ 0.0786259900000000, 0.0000000000000000, 0.0379295200000000 ] - [ 0.0779440100000000, 0.0000000000000000, 0.0375043800000000 ] - [ 0.0784088400000000, 0.0000000000000000, 0.0377913200000000 ] - [ 0.0781289800000000, 0.0000000000000000, 0.0376465500000000 ] - [ 0.0784514700000000, 0.0000000000000000, 0.0378445600000000 ] - [ -0.0784986700000000, 0.0001117700000000, -0.0378526000000000 ] - [ -0.0794164000000000, 0.0000159400000000, -0.0379075700000000 ] - [ -0.0784986700000000, -0.0001117700000000, -0.0378526000000000 ] - [ -0.0794164000000000, -0.0000159400000000, -0.0379075700000000 ] - [ -0.0785917000000000, -0.0001242700000000, -0.0377897500000000 ] - [ -0.0795982200000000, 0.0000368100000000, -0.0381361900000000 ] - [ -0.0785917000000000, 0.0001242700000000, -0.0377897500000000 ] - [ -0.0795982200000000, -0.0000368100000000, -0.0381361900000000 ] - [ -0.0101508700000000, -0.0000689700000000, 0.0001996700000000 ] - [ -0.0102084100000000, -0.0000159500000000, 0.0002105400000000 ] - [ -0.0101508700000000, 0.0000689700000000, 0.0001996700000000 ] - [ -0.0102084100000000, 0.0000159500000000, 0.0002105400000000 ] - [ -0.0101436100000000, 0.0006097300000000, -0.0003885400000000 ] - [ -0.0103109100000000, -0.0000314800000000, 0.0001373600000000 ] - [ -0.0101436100000000, -0.0006097300000000, -0.0003885400000000 ] - [ -0.0103109100000000, 0.0000314800000000, 0.0001373600000000 ] - [ 0.0113702000000000, 0.0000000000000000, -0.0005497700000000 ] - [ 0.0113794100000000, 0.0000000000000000, 0.0020118100000000 ] - [ 0.0099718200000000, 0.0000000000000000, 0.0001516600000000 ] - [ 0.0102546800000000, 0.0000000000000000, 0.0003596200000000 ] - [ 0.0098237700000000, 0.0000000000000000, 0.0002499100000000 ] - [ 0.0102693800000000, 0.0000000000000000, 0.0004066400000000 ] - [ 0.0099640100000000, 0.0000000000000000, 0.0003201600000000 ] - [ 0.0101665200000000, 0.0000000000000000, 0.0004065700000000 ] - [ 0.0042560600000000, 0.0000000000000000, 0.0067506100000000 ] - [ 0.0050481000000000, 0.0000000000000000, 0.0055042300000000 ] - [ 0.0042623800000000, 0.0000000000000000, 0.0057900100000000 ] - [ 0.0044862100000000, 0.0000000000000000, 0.0058666300000000 ] - [ 0.0042962000000000, 0.0000000000000000, 0.0056372100000000 ] - [ 0.0044767400000000, 0.0000000000000000, 0.0054428000000000 ] - [ 0.0043033500000000, 0.0000000000000000, 0.0057050500000000 ] - [ 0.0044658600000000, 0.0000000000000000, 0.0058366900000000 ] - [ -0.0048320000000000, -0.0003401000000000, -0.0058653600000000 ] - [ -0.0041049500000000, 0.0000115600000000, -0.0061854400000000 ] - [ -0.0048320000000000, 0.0003401000000000, -0.0058653600000000 ] - [ -0.0041049500000000, -0.0000115600000000, -0.0061854400000000 ] - [ -0.0040555700000000, -0.0000200200000000, -0.0062149300000000 ] - [ -0.0042988400000000, 0.0000059500000000, -0.0062013000000000 ] - [ -0.0040555700000000, 0.0000200200000000, -0.0062149300000000 ] - [ -0.0042988400000000, -0.0000059500000000, -0.0062013000000000 ] - [ 0.0124794200000000, -0.0001107400000000, 0.0173763600000000 ] - [ 0.0133636000000000, 0.0002147500000000, 0.0176006800000000 ] - [ 0.0124794200000000, 0.0001107400000000, 0.0173763600000000 ] - [ 0.0133636000000000, -0.0002147500000000, 0.0176006800000000 ] - [ 0.0125091700000000, 0.0000075000000000, 0.0175252300000000 ] - [ 0.0133486400000000, 0.0000151200000000, 0.0175528400000000 ] - [ 0.0125091700000000, -0.0000075000000000, 0.0175252300000000 ] - [ 0.0133486400000000, -0.0000151200000000, 0.0175528400000000 ] - [ -0.0126175500000000, 0.0000000000000000, -0.0161453800000000 ] - [ -0.0126513200000000, 0.0000000000000000, -0.0160443400000000 ] - [ -0.0126130600000000, 0.0000000000000000, -0.0163216000000000 ] - [ -0.0127548100000000, 0.0000000000000000, -0.0160123800000000 ] - [ -0.0107238500000000, 0.0000000000000000, -0.0171041100000000 ] - [ -0.0125128200000000, 0.0000000000000000, -0.0161141800000000 ] - [ -0.0125371300000000, 0.0000000000000000, -0.0163957100000000 ] - [ -0.0127269000000000, 0.0000000000000000, -0.0160896800000000 ] - [ 0.0322637500000000, -0.0004397800000000, 0.0202365500000000 ] - [ 0.0326412800000000, 0.0001382200000000, 0.0207474300000000 ] - [ 0.0322637500000000, 0.0004397800000000, 0.0202365500000000 ] - [ 0.0326412800000000, -0.0001382200000000, 0.0207474300000000 ] - [ 0.0328034900000000, -0.0000573900000000, 0.0206235400000000 ] - [ 0.0328594300000000, -0.0000325700000000, 0.0207107900000000 ] - [ 0.0328034900000000, 0.0000573900000000, 0.0206235400000000 ] - [ 0.0328594300000000, 0.0000325700000000, 0.0207107900000000 ] - [ -0.0032644700000000, 0.0000000000000000, -0.0477221000000000 ] - [ -0.0348248200000000, 0.0000000000000000, -0.0198848000000000 ] - [ -0.0340539900000000, 0.0000000000000000, -0.0201564300000000 ] - [ -0.0344543900000000, 0.0000000000000000, -0.0200454800000000 ] - [ -0.0341551100000000, 0.0000000000000000, -0.0201785200000000 ] - [ -0.0343212100000000, 0.0000000000000000, -0.0200239000000000 ] - [ -0.0340709700000000, 0.0000000000000000, -0.0202045200000000 ] - [ -0.0343451400000000, 0.0000000000000000, -0.0201079900000000 ] - [ 0.0410161200000000, 0.0119558000000000, 0.0208832200000000 ] - [ 0.0401521500000000, 0.0124204900000000, 0.0198838100000000 ] - [ 0.0407482200000000, 0.0122579300000000, 0.0200214700000000 ] - [ 0.0402668000000000, 0.0123220900000000, 0.0198052200000000 ] - [ 0.0405366100000000, 0.0121514500000000, 0.0201613600000000 ] - [ 0.0402985000000000, 0.0125243500000000, 0.0198273000000000 ] - [ 0.0406397400000000, 0.0121616300000000, 0.0200840800000000 ] - [ 0.0402812600000000, 0.0124353000000000, 0.0198385100000000 ] - [ -0.0174688600000000, 0.0364243800000000, -0.0134659800000000 ] - [ -0.0398310500000000, 0.0120181100000000, -0.0209749000000000 ] - [ -0.0404704100000000, 0.0134945300000000, -0.0209489700000000 ] - [ -0.0393487300000000, 0.0120096600000000, -0.0208177700000000 ] - [ -0.0398467600000000, 0.0121750500000000, -0.0207117300000000 ] - [ -0.0393019800000000, 0.0120259200000000, -0.0208312300000000 ] - [ -0.0398413000000000, 0.0122716600000000, -0.0207283500000000 ] - [ -0.0392538200000000, 0.0120642100000000, -0.0208174800000000 ] - [ -0.0404704100000000, -0.0134945300000000, -0.0209489700000000 ] - [ -0.0393487300000000, -0.0120096600000000, -0.0208177700000000 ] - [ -0.0174688600000000, -0.0364243800000000, -0.0134659800000000 ] - [ -0.0398310500000000, -0.0120181100000000, -0.0209749000000000 ] - [ -0.0398413000000000, -0.0122716600000000, -0.0207283500000000 ] - [ -0.0392538200000000, -0.0120642100000000, -0.0208174800000000 ] - [ -0.0398467600000000, -0.0121750500000000, -0.0207117300000000 ] - [ -0.0393019800000000, -0.0120259200000000, -0.0208312300000000 ] - [ 0.0410161200000000, -0.0119558000000000, 0.0208832200000000 ] - [ 0.0401521500000000, -0.0124204900000000, 0.0198838100000000 ] - [ 0.0407482200000000, -0.0122579300000000, 0.0200214700000000 ] - [ 0.0402668000000000, -0.0123220900000000, 0.0198052200000000 ] - [ 0.0405366100000000, -0.0121514500000000, 0.0201613600000000 ] - [ 0.0402985000000000, -0.0125243500000000, 0.0198273000000000 ] - [ 0.0406397400000000, -0.0121616300000000, 0.0200840800000000 ] - [ 0.0402812600000000, -0.0124353000000000, 0.0198385100000000 ]- atom: 1 displacement: [ -0.0099926434154828, 0.0000000000000000, 0.0003835069373668 ] forces: - [ 0.1549858400000000, 0.0000000000000000, 0.0246320600000000 ] - [ 0.0779828000000000, 0.0000000000000000, 0.0378022000000000 ] - [ 0.0779381800000000, 0.0000000000000000, 0.0378829400000000 ] - [ 0.0782353600000000, 0.0000000000000000, 0.0376580200000000 ] - [ 0.0782117400000000, 0.0000000000000000, 0.0380663700000000 ] - [ 0.0783535800000000, 0.0000000000000000, 0.0378103900000000 ] - [ 0.0781388000000000, 0.0000000000000000, 0.0380384800000000 ] - [ 0.0782162700000000, 0.0000000000000000, 0.0376098700000000 ] - [ -0.0797163600000000, -0.0000912800000000, -0.0377333000000000 ] - [ -0.0784553100000000, -0.0000048300000000, -0.0377993300000000 ] - [ -0.0797163600000000, 0.0000912800000000, -0.0377333000000000 ] - [ -0.0784553100000000, 0.0000048300000000, -0.0377993300000000 ] - [ -0.0795566400000000, 0.0001490900000000, -0.0377472100000000 ] - [ -0.0783797300000000, -0.0000334500000000, -0.0376447800000000 ] - [ -0.0795566400000000, -0.0001490900000000, -0.0377472100000000 ] - [ -0.0783797300000000, 0.0000334500000000, -0.0376447800000000 ] - [ -0.0102977900000000, 0.0000314600000000, 0.0000101600000000 ] - [ -0.0100684700000000, 0.0000494400000000, -0.0000559000000000 ] - [ -0.0102977900000000, -0.0000314600000000, 0.0000101600000000 ] - [ -0.0100684700000000, -0.0000494400000000, -0.0000559000000000 ] - [ -0.0101553300000000, -0.0006074300000000, 0.0005186900000000 ] - [ -0.0101024300000000, 0.0000115700000000, -0.0000152800000000 ] - [ -0.0101553300000000, 0.0006074300000000, 0.0005186900000000 ] - [ -0.0101024300000000, -0.0000115700000000, -0.0000152800000000 ] - [ 0.0089719700000000, 0.0000000000000000, 0.0009624400000000 ] - [ 0.0085597500000000, 0.0000000000000000, -0.0015943000000000 ] - [ 0.0102549300000000, 0.0000000000000000, 0.0002606900000000 ] - [ 0.0098215800000000, 0.0000000000000000, 0.0000570900000000 ] - [ 0.0102327500000000, 0.0000000000000000, 0.0002927600000000 ] - [ 0.0099825000000000, 0.0000000000000000, 0.0000703600000000 ] - [ 0.0103529700000000, 0.0000000000000000, 0.0002232100000000 ] - [ 0.0098175800000000, 0.0000000000000000, 0.0000854100000000 ] - [ 0.0044785600000000, 0.0000000000000000, 0.0050328400000000 ] - [ 0.0035847900000000, 0.0000000000000000, 0.0061730100000000 ] - [ 0.0044252900000000, 0.0000000000000000, 0.0059854300000000 ] - [ 0.0041721700000000, 0.0000000000000000, 0.0058404300000000 ] - [ 0.0043221700000000, 0.0000000000000000, 0.0060626100000000 ] - [ 0.0042546800000000, 0.0000000000000000, 0.0061810400000000 ] - [ 0.0043858400000000, 0.0000000000000000, 0.0060283500000000 ] - [ 0.0041998600000000, 0.0000000000000000, 0.0057437500000000 ] - [ -0.0036478700000000, 0.0003473600000000, -0.0062718100000000 ] - [ -0.0042837900000000, -0.0000495700000000, -0.0061212900000000 ] - [ -0.0036478700000000, -0.0003473600000000, -0.0062718100000000 ] - [ -0.0042837900000000, 0.0000495700000000, -0.0061212900000000 ] - [ -0.0043591600000000, -0.0000352600000000, -0.0059539000000000 ] - [ -0.0041400000000000, 0.0000535400000000, -0.0061301900000000 ] - [ -0.0043591600000000, 0.0000352600000000, -0.0059539000000000 ] - [ -0.0041400000000000, -0.0000535400000000, -0.0061301900000000 ] - [ 0.0134810900000000, 0.0001004900000000, 0.0172240200000000 ] - [ 0.0121576400000000, -0.0002229400000000, 0.0164008400000000 ] - [ 0.0134810900000000, -0.0001004900000000, 0.0172240200000000 ] - [ 0.0121576400000000, 0.0002229400000000, 0.0164008400000000 ] - [ 0.0134212500000000, -0.0000053100000000, 0.0172030800000000 ] - [ 0.0121815600000000, -0.0000039500000000, 0.0164164300000000 ] - [ 0.0134212500000000, 0.0000053100000000, 0.0172030800000000 ] - [ 0.0121815600000000, 0.0000039500000000, 0.0164164300000000 ] - [ -0.0123229200000000, 0.0000000000000000, -0.0162236700000000 ] - [ -0.0127505000000000, 0.0000000000000000, -0.0168785100000000 ] - [ -0.0122029600000000, 0.0000000000000000, -0.0161644100000000 ] - [ -0.0127394100000000, 0.0000000000000000, -0.0167406300000000 ] - [ -0.0141382800000000, 0.0000000000000000, -0.0153842400000000 ] - [ -0.0128284500000000, 0.0000000000000000, -0.0166964200000000 ] - [ -0.0122164000000000, 0.0000000000000000, -0.0161754500000000 ] - [ -0.0127153500000000, 0.0000000000000000, -0.0168738800000000 ] - [ 0.0333294700000000, 0.0004401600000000, 0.0207547900000000 ] - [ 0.0335570700000000, -0.0001353900000000, 0.0199817100000000 ] - [ 0.0333294700000000, -0.0004401600000000, 0.0207547900000000 ] - [ 0.0335570700000000, 0.0001353900000000, 0.0199817100000000 ] - [ 0.0329661000000000, 0.0000920300000000, 0.0204439700000000 ] - [ 0.0333426100000000, 0.0000225400000000, 0.0200036800000000 ] - [ 0.0329661000000000, -0.0000920300000000, 0.0204439700000000 ] - [ 0.0333426100000000, -0.0000225400000000, 0.0200036800000000 ] - [ -0.0657749500000000, 0.0000000000000000, 0.0089768700000000 ] - [ -0.0328022400000000, 0.0000000000000000, -0.0204388600000000 ] - [ -0.0337102000000000, 0.0000000000000000, -0.0198594800000000 ] - [ -0.0331777000000000, 0.0000000000000000, -0.0202792100000000 ] - [ -0.0339273300000000, 0.0000000000000000, -0.0199418400000000 ] - [ -0.0332467200000000, 0.0000000000000000, -0.0203030800000000 ] - [ -0.0338410700000000, 0.0000000000000000, -0.0198554100000000 ] - [ -0.0334366700000000, 0.0000000000000000, -0.0202334500000000 ] - [ 0.0399037000000000, 0.0129120100000000, 0.0189744900000000 ] - [ 0.0404424400000000, 0.0121031300000000, 0.0204501100000000 ] - [ 0.0401986000000000, 0.0125778500000000, 0.0198493400000000 ] - [ 0.0403272600000000, 0.0121742100000000, 0.0205331700000000 ] - [ 0.0403233400000000, 0.0126410800000000, 0.0197495300000000 ] - [ 0.0402765200000000, 0.0119763500000000, 0.0204970300000000 ] - [ 0.0402589700000000, 0.0126158900000000, 0.0197990600000000 ] - [ 0.0402736300000000, 0.0120852100000000, 0.0204947700000000 ] - [ -0.0614549800000000, -0.0115552700000000, -0.0277433700000000 ] - [ -0.0396803400000000, 0.0122916500000000, -0.0201345700000000 ] - [ -0.0389720500000000, 0.0105770800000000, -0.0205096600000000 ] - [ -0.0400526700000000, 0.0123125200000000, -0.0202652700000000 ] - [ -0.0393810900000000, 0.0117815200000000, -0.0207707200000000 ] - [ -0.0401464500000000, 0.0123042400000000, -0.0202729400000000 ] - [ -0.0395232400000000, 0.0117855100000000, -0.0207601900000000 ] - [ -0.0400919700000000, 0.0121804800000000, -0.0202920600000000 ] - [ -0.0389720500000000, -0.0105770800000000, -0.0205096600000000 ] - [ -0.0400526700000000, -0.0123125200000000, -0.0202652700000000 ] - [ -0.0614549800000000, 0.0115552700000000, -0.0277433700000000 ] - [ -0.0396803400000000, -0.0122916500000000, -0.0201345700000000 ] - [ -0.0395232400000000, -0.0117855100000000, -0.0207601900000000 ] - [ -0.0400919700000000, -0.0121804800000000, -0.0202920600000000 ] - [ -0.0393810900000000, -0.0117815200000000, -0.0207707200000000 ] - [ -0.0401464500000000, -0.0123042400000000, -0.0202729400000000 ] - [ 0.0399037000000000, -0.0129120100000000, 0.0189744900000000 ] - [ 0.0404424400000000, -0.0121031300000000, 0.0204501100000000 ] - [ 0.0401986000000000, -0.0125778500000000, 0.0198493400000000 ] - [ 0.0403272600000000, -0.0121742100000000, 0.0205331700000000 ] - [ 0.0403233400000000, -0.0126410800000000, 0.0197495300000000 ] - [ 0.0402765200000000, -0.0119763500000000, 0.0204970300000000 ] - [ 0.0402589700000000, -0.0126158900000000, 0.0197990600000000 ] - [ 0.0402736300000000, -0.0120852100000000, 0.0204947700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0786375400000000, -0.0746624200000000, 0.0376194500000000 ] - [ 0.0786055600000000, -0.0002055500000000, 0.0374144000000000 ] - [ 0.0792811900000000, 0.0001049500000000, 0.0377697800000000 ] - [ 0.0788433400000000, 0.0000680700000000, 0.0374396700000000 ] - [ 0.0797486200000000, 0.0000529100000000, 0.0378884900000000 ] - [ 0.0786103200000000, 0.0000130200000000, 0.0373914700000000 ] - [ 0.0799635700000000, 0.0000755300000000, 0.0383254800000000 ] - [ 0.0787465500000000, -0.0000356700000000, 0.0373880800000000 ] - [ -0.0791564200000000, -0.0003242000000000, -0.0381451000000000 ] - [ -0.0771623000000000, -0.0000832900000000, -0.0380782100000000 ] - [ -0.0789894300000000, -0.0003329000000000, -0.0379163100000000 ] - [ -0.0773095100000000, -0.0000454200000000, -0.0376844100000000 ] - [ -0.0791267500000000, -0.0002145900000000, -0.0378724700000000 ] - [ -0.0769333000000000, -0.0000226800000000, -0.0375906100000000 ] - [ -0.0788870300000000, -0.0002626500000000, -0.0380860400000000 ] - [ -0.0773774300000000, 0.0000473400000000, -0.0382090500000000 ] - [ -0.0106452100000000, -0.0000193600000000, -0.0003505900000000 ] - [ -0.0094901600000000, -0.0000304300000000, 0.0000045500000000 ] - [ -0.0105640400000000, 0.0000502900000000, -0.0004595000000000 ] - [ -0.0095718600000000, 0.0000098200000000, -0.0002015100000000 ] - [ -0.0109885100000000, 0.0003408200000000, -0.0009529600000000 ] - [ -0.0092921800000000, -0.0000801000000000, -0.0002559100000000 ] - [ -0.0102702200000000, 0.0000957200000000, 0.0002629300000000 ] - [ -0.0097524700000000, 0.0000163900000000, -0.0000587200000000 ] - [ 0.0109041900000000, -0.0008509200000000, 0.0000246300000000 ] - [ 0.0094944300000000, 0.0002469500000000, -0.0002862800000000 ] - [ 0.0103009600000000, 0.0001253100000000, 0.0001698300000000 ] - [ 0.0100915500000000, -0.0000440200000000, -0.0001764100000000 ] - [ 0.0108413800000000, -0.0000778900000000, 0.0000919000000000 ] - [ 0.0095253500000000, -0.0000018500000000, -0.0002263400000000 ] - [ 0.0109504300000000, 0.0000413000000000, -0.0000314600000000 ] - [ 0.0094451000000000, 0.0000078500000000, -0.0003272300000000 ] - [ 0.0046015400000000, -0.0009605400000000, 0.0062822800000000 ] - [ 0.0038236600000000, 0.0001296000000000, 0.0059944100000000 ] - [ 0.0044246600000000, 0.0001807000000000, 0.0060620500000000 ] - [ 0.0039867200000000, 0.0000475200000000, 0.0060177800000000 ] - [ 0.0045847100000000, -0.0000429000000000, 0.0062636600000000 ] - [ 0.0038401500000000, 0.0003961200000000, 0.0060060400000000 ] - [ 0.0046017500000000, -0.0000032300000000, 0.0063079400000000 ] - [ 0.0038016000000000, -0.0001830100000000, 0.0061492900000000 ] - [ -0.0051513400000000, 0.0004621300000000, -0.0056914100000000 ] - [ -0.0037258700000000, -0.0000228000000000, -0.0058153000000000 ] - [ -0.0041903000000000, 0.0000866300000000, -0.0060934000000000 ] - [ -0.0042834400000000, 0.0001137200000000, -0.0058906300000000 ] - [ -0.0048176200000000, -0.0000770700000000, -0.0057456500000000 ] - [ -0.0038852400000000, -0.0000259500000000, -0.0057169100000000 ] - [ -0.0046795400000000, 0.0000962900000000, -0.0057875400000000 ] - [ -0.0040283900000000, 0.0000332600000000, -0.0059242400000000 ] - [ 0.0129731900000000, -0.0001802700000000, 0.0169838900000000 ] - [ 0.0122131300000000, -0.0002548100000000, 0.0154343500000000 ] - [ 0.0132912500000000, -0.0001971600000000, 0.0166509700000000 ] - [ 0.0117368200000000, -0.0002519300000000, 0.0159890200000000 ] - [ 0.0132110500000000, 0.0000292500000000, 0.0169327700000000 ] - [ 0.0119340200000000, -0.0000588700000000, 0.0159032000000000 ] - [ 0.0128999900000000, 0.0000658800000000, 0.0167869700000000 ] - [ 0.0119170700000000, -0.0000083700000000, 0.0155415500000000 ] - [ -0.0129316800000000, 0.0000047000000000, -0.0172188300000000 ] - [ -0.0129146500000000, 0.0000115900000000, -0.0171240500000000 ] - [ -0.0130042700000000, 0.0000214300000000, -0.0176756200000000 ] - [ -0.0128207500000000, 0.0000866400000000, -0.0171967800000000 ] - [ -0.0129892400000000, 0.0039947800000000, -0.0173312300000000 ] - [ -0.0129771500000000, 0.0000738500000000, -0.0172221700000000 ] - [ -0.0131438300000000, -0.0000610100000000, -0.0169735700000000 ] - [ -0.0127387100000000, 0.0000159400000000, -0.0172528300000000 ] - [ 0.0333650800000000, -0.0004257400000000, 0.0197505100000000 ] - [ 0.0341112200000000, 0.0000206600000000, 0.0199416100000000 ] - [ 0.0339959900000000, -0.0003794800000000, 0.0209084700000000 ] - [ 0.0342245300000000, -0.0000356800000000, 0.0198014300000000 ] - [ 0.0336344500000000, -0.0000131300000000, 0.0203999400000000 ] - [ 0.0343243900000000, 0.0000520200000000, 0.0199401500000000 ] - [ 0.0337712700000000, -0.0000664700000000, 0.0200653200000000 ] - [ 0.0340818000000000, 0.0000509100000000, 0.0199374400000000 ] - [ -0.0328982800000000, 0.0037011300000000, -0.0204247800000000 ] - [ -0.0328550500000000, 0.0005761000000000, -0.0206168100000000 ] - [ -0.0333033000000000, 0.0002001400000000, -0.0205217800000000 ] - [ -0.0326625300000000, -0.0000554400000000, -0.0204751600000000 ] - [ -0.0329968700000000, 0.0001046400000000, -0.0203518600000000 ] - [ -0.0328925000000000, 0.0000123000000000, -0.0205973900000000 ] - [ -0.0327790300000000, 0.0000789800000000, -0.0203877300000000 ] - [ -0.0328388300000000, 0.0000334900000000, -0.0205882900000000 ] - [ 0.0394961900000000, 0.0119790800000000, 0.0209414500000000 ] - [ 0.0401423600000000, 0.0119121600000000, 0.0211122900000000 ] - [ 0.0391823300000000, 0.0122098800000000, 0.0203939300000000 ] - [ 0.0400181100000000, 0.0120042100000000, 0.0210497700000000 ] - [ 0.0391191800000000, 0.0121049500000000, 0.0202588300000000 ] - [ 0.0401503900000000, 0.0120166600000000, 0.0210794000000000 ] - [ 0.0391080800000000, 0.0121984000000000, 0.0203197600000000 ] - [ 0.0401617500000000, 0.0118585500000000, 0.0211664900000000 ] - [ -0.0146071400000000, 0.0466403600000000, -0.0110412300000000 ] - [ -0.0413549100000000, 0.0127287700000000, -0.0198644500000000 ] - [ -0.0394537800000000, 0.0123200300000000, -0.0199577900000000 ] - [ -0.0412383700000000, 0.0126238000000000, -0.0198115000000000 ] - [ -0.0398108000000000, 0.0121446700000000, -0.0200084700000000 ] - [ -0.0410975000000000, 0.0125043900000000, -0.0198341100000000 ] - [ -0.0397638100000000, 0.0121924300000000, -0.0200167300000000 ] - [ -0.0411442500000000, 0.0125559800000000, -0.0198318400000000 ] - [ -0.0399153500000000, -0.0117090600000000, -0.0201893600000000 ] - [ -0.0412964600000000, -0.0126563700000000, -0.0198595900000000 ] - [ -0.0638167000000000, 0.0209616900000000, -0.0285750800000000 ] - [ -0.0406916500000000, -0.0122857900000000, -0.0197476100000000 ] - [ -0.0397474200000000, -0.0122568600000000, -0.0199589000000000 ] - [ -0.0411973900000000, -0.0125252900000000, -0.0198585100000000 ] - [ -0.0397785900000000, -0.0122015900000000, -0.0200012900000000 ] - [ -0.0410631000000000, -0.0125032300000000, -0.0198657900000000 ] - [ 0.0388024900000000, -0.0122887700000000, 0.0199333300000000 ] - [ 0.0400681900000000, -0.0119120600000000, 0.0210993100000000 ] - [ 0.0391132100000000, -0.0121113700000000, 0.0205001000000000 ] - [ 0.0401877100000000, -0.0118736000000000, 0.0211073600000000 ] - [ 0.0389511400000000, -0.0122539900000000, 0.0205332900000000 ] - [ 0.0400442100000000, -0.0117779200000000, 0.0211310100000000 ] - [ 0.0390952500000000, -0.0119768500000000, 0.0204520500000000 ] - [ 0.0400217900000000, -0.0120021000000000, 0.0210352700000000 ]- atom: 1 displacement: [ -0.0034008334274911, 0.0000000000000000, 0.0094039529985246 ] forces: - [ 0.1133709800000000, 0.0000000000000000, -0.0498362800000000 ] - [ 0.0786893600000000, 0.0000000000000000, 0.0380759300000000 ] - [ 0.0781627900000000, 0.0000000000000000, 0.0377542700000000 ] - [ 0.0792125000000000, 0.0000000000000000, 0.0379807100000000 ] - [ 0.0779024300000000, 0.0000000000000000, 0.0379019200000000 ] - [ 0.0790164500000000, 0.0000000000000000, 0.0378553400000000 ] - [ 0.0778683900000000, 0.0000000000000000, 0.0376865500000000 ] - [ 0.0788212100000000, 0.0000000000000000, 0.0376709600000000 ] - [ -0.0794236300000000, -0.0000936400000000, -0.0383186100000000 ] - [ -0.0783172100000000, -0.0000245200000000, -0.0376421300000000 ] - [ -0.0794236300000000, 0.0000936400000000, -0.0383186100000000 ] - [ -0.0783172100000000, 0.0000245200000000, -0.0376421300000000 ] - [ -0.0794013300000000, 0.0001189600000000, -0.0380614500000000 ] - [ -0.0782086100000000, 0.0001735800000000, -0.0377949900000000 ] - [ -0.0794013300000000, -0.0001189600000000, -0.0380614500000000 ] - [ -0.0782086100000000, -0.0001735800000000, -0.0377949900000000 ] - [ -0.0098458300000000, 0.0000457900000000, 0.0000646400000000 ] - [ -0.0105010000000000, 0.0000697500000000, -0.0001016200000000 ] - [ -0.0098458300000000, -0.0000457900000000, 0.0000646400000000 ] - [ -0.0105010000000000, -0.0000697500000000, -0.0001016200000000 ] - [ -0.0102949300000000, -0.0009574400000000, -0.0000776300000000 ] - [ -0.0101573100000000, -0.0000492200000000, -0.0001707400000000 ] - [ -0.0102949300000000, 0.0009574400000000, -0.0000776300000000 ] - [ -0.0101573100000000, 0.0000492200000000, -0.0001707400000000 ] - [ 0.0089018600000000, 0.0000000000000000, -0.0000481600000000 ] - [ 0.0108099000000000, 0.0000000000000000, -0.0015687800000000 ] - [ 0.0103395900000000, 0.0000000000000000, 0.0001229000000000 ] - [ 0.0099114100000000, 0.0000000000000000, -0.0000820100000000 ] - [ 0.0103913200000000, 0.0000000000000000, 0.0002977100000000 ] - [ 0.0098820700000000, 0.0000000000000000, 0.0001277800000000 ] - [ 0.0104442600000000, 0.0000000000000000, 0.0002544100000000 ] - [ 0.0097870600000000, 0.0000000000000000, 0.0001589800000000 ] - [ 0.0045704200000000, 0.0000000000000000, 0.0063050500000000 ] - [ 0.0036307200000000, 0.0000000000000000, 0.0060177200000000 ] - [ 0.0042785400000000, 0.0000000000000000, 0.0066060300000000 ] - [ 0.0043417300000000, 0.0000000000000000, 0.0055318800000000 ] - [ 0.0041759400000000, 0.0000000000000000, 0.0064844400000000 ] - [ 0.0045871200000000, 0.0000000000000000, 0.0065225400000000 ] - [ 0.0042858800000000, 0.0000000000000000, 0.0063807700000000 ] - [ 0.0042941100000000, 0.0000000000000000, 0.0054182800000000 ] - [ -0.0039460400000000, 0.0008177000000000, -0.0055674900000000 ] - [ -0.0043499400000000, -0.0000342100000000, -0.0064371100000000 ] - [ -0.0039460400000000, -0.0008177000000000, -0.0055674900000000 ] - [ -0.0043499400000000, 0.0000342100000000, -0.0064371100000000 ] - [ -0.0043879800000000, -0.0000301700000000, -0.0054905100000000 ] - [ -0.0041189600000000, 0.0000332800000000, -0.0065023900000000 ] - [ -0.0043879800000000, 0.0000301700000000, -0.0054905100000000 ] - [ -0.0041189600000000, -0.0000332800000000, -0.0065023900000000 ] - [ 0.0141181300000000, -0.0001028300000000, 0.0185873300000000 ] - [ 0.0110631300000000, 0.0000720000000000, 0.0150270100000000 ] - [ 0.0141181300000000, 0.0001028300000000, 0.0185873300000000 ] - [ 0.0110631300000000, -0.0000720000000000, 0.0150270100000000 ] - [ 0.0143584000000000, -0.0000288800000000, 0.0184835200000000 ] - [ 0.0112025100000000, -0.0000161300000000, 0.0151945100000000 ] - [ 0.0143584000000000, 0.0000288800000000, 0.0184835200000000 ] - [ 0.0112025100000000, 0.0000161300000000, 0.0151945100000000 ] - [ -0.0112375500000000, 0.0000000000000000, -0.0151690500000000 ] - [ -0.0141559200000000, 0.0000000000000000, -0.0184107900000000 ] - [ -0.0111930400000000, 0.0000000000000000, -0.0149148100000000 ] - [ -0.0141421000000000, 0.0000000000000000, -0.0182484600000000 ] - [ -0.0114624600000000, 0.0000000000000000, 0.0315949200000000 ] - [ -0.0143428000000000, 0.0000000000000000, -0.0184645100000000 ] - [ -0.0112759700000000, 0.0000000000000000, -0.0150996800000000 ] - [ -0.0141997800000000, 0.0000000000000000, -0.0187381600000000 ] - [ 0.0327923900000000, 0.0007859700000000, 0.0218172200000000 ] - [ 0.0347600300000000, -0.0000567400000000, 0.0191620400000000 ] - [ 0.0327923900000000, -0.0007859700000000, 0.0218172200000000 ] - [ 0.0347600300000000, 0.0000567400000000, 0.0191620400000000 ] - [ 0.0320054100000000, 0.0000549800000000, 0.0211497600000000 ] - [ 0.0345625100000000, 0.0001360500000000, 0.0193787000000000 ] - [ 0.0320054100000000, -0.0000549800000000, 0.0211497600000000 ] - [ 0.0345625100000000, -0.0001360500000000, 0.0193787000000000 ] - [ -0.0696980900000000, 0.0000000000000000, 0.0170844500000000 ] - [ -0.0320967200000000, 0.0000000000000000, -0.0215580600000000 ] - [ -0.0346210500000000, 0.0000000000000000, -0.0192594800000000 ] - [ -0.0320125500000000, 0.0000000000000000, -0.0212514300000000 ] - [ -0.0345958000000000, 0.0000000000000000, -0.0193553000000000 ] - [ -0.0321393800000000, 0.0000000000000000, -0.0212840000000000 ] - [ -0.0347741800000000, 0.0000000000000000, -0.0192345500000000 ] - [ -0.0321460900000000, 0.0000000000000000, -0.0212507300000000 ] - [ 0.0395989500000000, 0.0136193000000000, 0.0185992800000000 ] - [ 0.0396772900000000, 0.0114635900000000, 0.0212490600000000 ] - [ 0.0405183600000000, 0.0128689800000000, 0.0192510900000000 ] - [ 0.0396667400000000, 0.0114436900000000, 0.0213009600000000 ] - [ 0.0409749600000000, 0.0130112800000000, 0.0188622900000000 ] - [ 0.0395577300000000, 0.0111445500000000, 0.0213719300000000 ] - [ 0.0406357900000000, 0.0130964800000000, 0.0192615500000000 ] - [ 0.0396358100000000, 0.0112835400000000, 0.0213861900000000 ] - [ -0.0397480100000000, 0.0111074900000000, -0.0177871300000000 ] - [ -0.0397726700000000, 0.0126411900000000, -0.0191540100000000 ] - [ -0.0393258800000000, 0.0115043800000000, -0.0212698600000000 ] - [ -0.0404246700000000, 0.0130334600000000, -0.0192667700000000 ] - [ -0.0393172100000000, 0.0112955500000000, -0.0213905500000000 ] - [ -0.0405287700000000, 0.0129878300000000, -0.0193996700000000 ] - [ -0.0394008400000000, 0.0113187300000000, -0.0213802900000000 ] - [ -0.0404485800000000, 0.0128973800000000, -0.0193637700000000 ] - [ -0.0393258800000000, -0.0115043800000000, -0.0212698600000000 ] - [ -0.0404246700000000, -0.0130334600000000, -0.0192667700000000 ] - [ -0.0397480100000000, -0.0111074900000000, -0.0177871300000000 ] - [ -0.0397726700000000, -0.0126411900000000, -0.0191540100000000 ] - [ -0.0394008400000000, -0.0113187300000000, -0.0213802900000000 ] - [ -0.0404485800000000, -0.0128973800000000, -0.0193637700000000 ] - [ -0.0393172100000000, -0.0112955500000000, -0.0213905500000000 ] - [ -0.0405287700000000, -0.0129878300000000, -0.0193996700000000 ] - [ 0.0395989500000000, -0.0136193000000000, 0.0185992800000000 ] - [ 0.0396772900000000, -0.0114635900000000, 0.0212490600000000 ] - [ 0.0405183600000000, -0.0128689800000000, 0.0192510900000000 ] - [ 0.0396667400000000, -0.0114436900000000, 0.0213009600000000 ] - [ 0.0409749600000000, -0.0130112800000000, 0.0188622900000000 ] - [ 0.0395577300000000, -0.0111445500000000, 0.0213719300000000 ] - [ 0.0406357900000000, -0.0130964800000000, 0.0192615500000000 ] - [ 0.0396358100000000, -0.0112835400000000, 0.0213861900000000 ]- atom: 1 displacement: [ 0.0034008334274911, 0.0000000000000000, -0.0094039529985246 ] forces: - [ 0.0443571200000000, 0.0000000000000000, 0.1267578100000000 ] - [ 0.0792799700000000, 0.0000000000000000, 0.0376112900000000 ] - [ 0.0776256000000000, 0.0000000000000000, 0.0381736400000000 ] - [ 0.0788456800000000, 0.0000000000000000, 0.0378143500000000 ] - [ 0.0776631000000000, 0.0000000000000000, 0.0377984500000000 ] - [ 0.0790513000000000, 0.0000000000000000, 0.0378296300000000 ] - [ 0.0778583700000000, 0.0000000000000000, 0.0380402600000000 ] - [ 0.0789624700000000, 0.0000000000000000, 0.0379682400000000 ] - [ -0.0791600000000000, 0.0001133500000000, -0.0370038200000000 ] - [ -0.0787162900000000, 0.0000390000000000, -0.0381002600000000 ] - [ -0.0791600000000000, -0.0001133500000000, -0.0370038200000000 ] - [ -0.0787162900000000, -0.0000390000000000, -0.0381002600000000 ] - [ -0.0792347400000000, -0.0001223700000000, -0.0374602700000000 ] - [ -0.0785828100000000, -0.0001503800000000, -0.0377659800000000 ] - [ -0.0792347400000000, 0.0001223700000000, -0.0374602700000000 ] - [ -0.0785828100000000, 0.0001503800000000, -0.0377659800000000 ] - [ -0.0100885300000000, -0.0000798300000000, 0.0000465300000000 ] - [ -0.0101753800000000, -0.0000253800000000, 0.0000299800000000 ] - [ -0.0100885300000000, 0.0000798300000000, 0.0000465300000000 ] - [ -0.0101753800000000, 0.0000253800000000, 0.0000299800000000 ] - [ -0.0099649000000000, 0.0009389000000000, 0.0001179700000000 ] - [ -0.0101981400000000, 0.0000250300000000, 0.0000307200000000 ] - [ -0.0099649000000000, -0.0009389000000000, 0.0001179700000000 ] - [ -0.0101981400000000, -0.0000250300000000, 0.0000307200000000 ] - [ 0.0117577300000000, 0.0000000000000000, 0.0004568500000000 ] - [ 0.0090056700000000, 0.0000000000000000, 0.0017262400000000 ] - [ 0.0102386300000000, 0.0000000000000000, 0.0002483500000000 ] - [ 0.0099609800000000, 0.0000000000000000, 0.0001768100000000 ] - [ 0.0099995000000000, 0.0000000000000000, 0.0001218400000000 ] - [ 0.0101526500000000, 0.0000000000000000, 0.0001453300000000 ] - [ 0.0101793000000000, 0.0000000000000000, 0.0001717600000000 ] - [ 0.0100143800000000, 0.0000000000000000, 0.0001280900000000 ] - [ 0.0039510200000000, 0.0000000000000000, 0.0062201900000000 ] - [ 0.0050643900000000, 0.0000000000000000, 0.0051435500000000 ] - [ 0.0042366700000000, 0.0000000000000000, 0.0059874600000000 ] - [ 0.0043606600000000, 0.0000000000000000, 0.0056675600000000 ] - [ 0.0043455300000000, 0.0000000000000000, 0.0059509500000000 ] - [ 0.0041083500000000, 0.0000000000000000, 0.0047200600000000 ] - [ 0.0043044200000000, 0.0000000000000000, 0.0060956000000000 ] - [ 0.0043262600000000, 0.0000000000000000, 0.0057373200000000 ] - [ -0.0046162300000000, -0.0008354200000000, -0.0058251200000000 ] - [ -0.0041094700000000, -0.0000065200000000, -0.0063581500000000 ] - [ -0.0046162300000000, 0.0008354200000000, -0.0058251200000000 ] - [ -0.0041094700000000, 0.0000065200000000, -0.0063581500000000 ] - [ -0.0042324800000000, -0.0000159600000000, -0.0059280000000000 ] - [ -0.0042409000000000, 0.0000232600000000, -0.0062505100000000 ] - [ -0.0042324800000000, 0.0000159600000000, -0.0059280000000000 ] - [ -0.0042409000000000, -0.0000232600000000, -0.0062505100000000 ] - [ 0.0135603100000000, 0.0001025700000000, 0.0178735600000000 ] - [ 0.0124613400000000, -0.0000761000000000, 0.0162101500000000 ] - [ 0.0135603100000000, -0.0001025700000000, 0.0178735600000000 ] - [ 0.0124613400000000, 0.0000761000000000, 0.0162101500000000 ] - [ 0.0133538400000000, 0.0000222200000000, 0.0178395400000000 ] - [ 0.0122702400000000, 0.0000156300000000, 0.0163121600000000 ] - [ 0.0133538400000000, -0.0000222200000000, 0.0178395400000000 ] - [ 0.0122702400000000, -0.0000156300000000, 0.0163121600000000 ] - [ -0.0118803500000000, 0.0000000000000000, -0.0155273200000000 ] - [ -0.0133868900000000, 0.0000000000000000, -0.0172090200000000 ] - [ -0.0118826100000000, 0.0000000000000000, -0.0158157300000000 ] - [ -0.0134188800000000, 0.0000000000000000, -0.0172307000000000 ] - [ -0.0118386600000000, 0.0000000000000000, -0.0648965500000000 ] - [ -0.0132081700000000, 0.0000000000000000, -0.0170976200000000 ] - [ -0.0117867900000000, 0.0000000000000000, -0.0158135900000000 ] - [ -0.0133717200000000, 0.0000000000000000, -0.0169669300000000 ] - [ 0.0317923200000000, -0.0007782700000000, 0.0202027200000000 ] - [ 0.0335196400000000, 0.0000691000000000, 0.0201736900000000 ] - [ 0.0317923200000000, 0.0007782700000000, 0.0202027200000000 ] - [ 0.0335196400000000, -0.0000691000000000, 0.0201736900000000 ] - [ 0.0324485300000000, -0.0000569200000000, 0.0208987800000000 ] - [ 0.0339725300000000, -0.0001399100000000, 0.0200277900000000 ] - [ 0.0324485300000000, 0.0000569200000000, 0.0208987800000000 ] - [ 0.0339725300000000, 0.0001399100000000, 0.0200277900000000 ] - [ -0.0010456800000000, 0.0000000000000000, -0.0547003300000000 ] - [ -0.0332849000000000, 0.0000000000000000, -0.0202711000000000 ] - [ -0.0343876200000000, 0.0000000000000000, -0.0197348900000000 ] - [ -0.0332918700000000, 0.0000000000000000, -0.0205665800000000 ] - [ -0.0345811800000000, 0.0000000000000000, -0.0196638800000000 ] - [ -0.0332847300000000, 0.0000000000000000, -0.0206067000000000 ] - [ -0.0343791000000000, 0.0000000000000000, -0.0197112500000000 ] - [ -0.0333168400000000, 0.0000000000000000, -0.0206983700000000 ] - [ 0.0415994200000000, 0.0120863800000000, 0.0201759800000000 ] - [ 0.0399449100000000, 0.0119477000000000, 0.0207186500000000 ] - [ 0.0406695700000000, 0.0128243500000000, 0.0195326900000000 ] - [ 0.0399822500000000, 0.0119334500000000, 0.0206625100000000 ] - [ 0.0402617100000000, 0.0127552300000000, 0.0199222600000000 ] - [ 0.0400014100000000, 0.0121394700000000, 0.0206306200000000 ] - [ 0.0405828200000000, 0.0126737600000000, 0.0195103000000000 ] - [ 0.0399317700000000, 0.0119814100000000, 0.0206255200000000 ] - [ -0.0392550000000000, 0.0118345300000000, -0.0247639900000000 ] - [ -0.0407025900000000, 0.0128346700000000, -0.0202854800000000 ] - [ -0.0396229200000000, 0.0115859800000000, -0.0212654500000000 ] - [ -0.0400502000000000, 0.0125216400000000, -0.0201480800000000 ] - [ -0.0395918100000000, 0.0117113800000000, -0.0211447600000000 ] - [ -0.0399553400000000, 0.0125233400000000, -0.0200538400000000 ] - [ -0.0395093500000000, 0.0117249200000000, -0.0211641300000000 ] - [ -0.0399974100000000, 0.0125814900000000, -0.0201148200000000 ] - [ -0.0396229200000000, -0.0115859800000000, -0.0212654500000000 ] - [ -0.0400502000000000, -0.0125216400000000, -0.0201480800000000 ] - [ -0.0392550000000000, -0.0118345300000000, -0.0247639900000000 ] - [ -0.0407025900000000, -0.0128346700000000, -0.0202854800000000 ] - [ -0.0395093500000000, -0.0117249200000000, -0.0211641300000000 ] - [ -0.0399974100000000, -0.0125814900000000, -0.0201148200000000 ] - [ -0.0395918100000000, -0.0117113800000000, -0.0211447600000000 ] - [ -0.0399553400000000, -0.0125233400000000, -0.0200538400000000 ] - [ 0.0415994200000000, -0.0120863800000000, 0.0201759800000000 ] - [ 0.0399449100000000, -0.0119477000000000, 0.0207186500000000 ] - [ 0.0406695700000000, -0.0128243500000000, 0.0195326900000000 ] - [ 0.0399822500000000, -0.0119334500000000, 0.0206625100000000 ] - [ 0.0402617100000000, -0.0127552300000000, 0.0199222600000000 ] - [ 0.0400014100000000, -0.0121394700000000, 0.0206306200000000 ] - [ 0.0405828200000000, -0.0126737600000000, 0.0195103000000000 ] - [ 0.0399317700000000, -0.0119814100000000, 0.0206255200000000 ]- atom: 17 displacement: [ 0.0099926434154828, 0.0000000000000000, -0.0003835069373668 ] forces: - [ 0.0774329100000000, 0.0000748000000000, 0.0382546000000000 ] - [ 0.0790610000000000, 0.0000056400000000, 0.0377805700000000 ] - [ 0.0774329100000000, -0.0000748000000000, 0.0382546000000000 ] - [ 0.0790610000000000, -0.0000056400000000, 0.0377805700000000 ] - [ 0.0772535900000000, -0.0001721200000000, 0.0380591200000000 ] - [ 0.0791743800000000, 0.0000494100000000, 0.0379709100000000 ] - [ 0.0772535900000000, 0.0001721200000000, 0.0380591200000000 ] - [ 0.0791743800000000, -0.0000494100000000, 0.0379709100000000 ] - [ -0.0786448800000000, 0.0000000000000000, -0.0385455200000000 ] - [ -0.0771231700000000, 0.0000000000000000, -0.0364296400000000 ] - [ -0.0798275400000000, 0.0000000000000000, -0.0371764400000000 ] - [ -0.0779534100000000, 0.0000000000000000, -0.0377144600000000 ] - [ -0.0795023500000000, 0.0000000000000000, -0.0367048800000000 ] - [ -0.0785220000000000, 0.0000000000000000, -0.0380593500000000 ] - [ -0.0798143900000000, 0.0000000000000000, -0.0373598000000000 ] - [ -0.0781415100000000, 0.0000000000000000, -0.0378093400000000 ] - [ -0.0267761100000000, 0.0000000000000000, -0.0000979400000000 ] - [ -0.0094496000000000, 0.0000000000000000, 0.0000667300000000 ] - [ -0.0106647300000000, 0.0000000000000000, -0.0000136200000000 ] - [ -0.0096765000000000, 0.0000000000000000, -0.0000764100000000 ] - [ -0.0098598200000000, 0.0000000000000000, -0.0000804600000000 ] - [ -0.0104221900000000, 0.0000000000000000, -0.0000289400000000 ] - [ -0.0105402000000000, 0.0000000000000000, 0.0000092500000000 ] - [ -0.0097649700000000, 0.0000000000000000, 0.0000043100000000 ] - [ 0.0105572600000000, 0.0000932500000000, 0.0002489500000000 ] - [ 0.0096451700000000, -0.0000799900000000, 0.0000416400000000 ] - [ 0.0105572600000000, -0.0000932500000000, 0.0002489500000000 ] - [ 0.0096451700000000, 0.0000799900000000, 0.0000416400000000 ] - [ 0.0105632500000000, -0.0006631600000000, 0.0004896800000000 ] - [ 0.0099459800000000, 0.0001429300000000, -0.0000177800000000 ] - [ 0.0105632500000000, 0.0006631600000000, 0.0004896800000000 ] - [ 0.0099459800000000, -0.0001429300000000, -0.0000177800000000 ] - [ 0.0045183600000000, -0.0001095800000000, 0.0061443900000000 ] - [ 0.0041964300000000, 0.0000089600000000, 0.0057515500000000 ] - [ 0.0045183600000000, 0.0001095800000000, 0.0061443900000000 ] - [ 0.0041964300000000, -0.0000089600000000, 0.0057515500000000 ] - [ 0.0043342300000000, 0.0001637300000000, 0.0062399700000000 ] - [ 0.0042625100000000, -0.0001189700000000, 0.0055916200000000 ] - [ 0.0043342300000000, -0.0001637300000000, 0.0062399700000000 ] - [ 0.0042625100000000, 0.0001189700000000, 0.0055916200000000 ] - [ -0.0045801800000000, 0.0000000000000000, -0.0059108400000000 ] - [ -0.0039981000000000, 0.0000000000000000, -0.0064508900000000 ] - [ -0.0045029500000000, 0.0000000000000000, -0.0057360900000000 ] - [ -0.0040071000000000, 0.0000000000000000, -0.0062752900000000 ] - [ -0.0042838100000000, 0.0000000000000000, -0.0061302600000000 ] - [ -0.0041603100000000, 0.0000000000000000, -0.0062016600000000 ] - [ -0.0044554900000000, 0.0000000000000000, -0.0058260400000000 ] - [ -0.0040263900000000, 0.0000000000000000, -0.0062914400000000 ] - [ 0.0140983300000000, 0.0000000000000000, 0.0179960900000000 ] - [ 0.0115115300000000, 0.0000000000000000, 0.0155098200000000 ] - [ 0.0138973700000000, 0.0000000000000000, 0.0185059900000000 ] - [ 0.0118229300000000, 0.0000000000000000, 0.0154379100000000 ] - [ 0.0180803400000000, 0.0000000000000000, 0.0203942000000000 ] - [ 0.0160187400000000, 0.0000000000000000, 0.0132860400000000 ] - [ 0.0138020400000000, 0.0000000000000000, 0.0183217800000000 ] - [ 0.0117667600000000, 0.0000000000000000, 0.0152730200000000 ] - [ -0.0109798000000000, 0.0002058000000000, -0.0152364000000000 ] - [ -0.0138815000000000, 0.0000204500000000, -0.0177005900000000 ] - [ -0.0109798000000000, -0.0002058000000000, -0.0152364000000000 ] - [ -0.0138815000000000, -0.0000204500000000, -0.0177005900000000 ] - [ -0.0113631600000000, 0.0000365800000000, -0.0155131900000000 ] - [ -0.0138953600000000, 0.0000052800000000, -0.0176365800000000 ] - [ -0.0113631600000000, -0.0000365800000000, -0.0155131900000000 ] - [ -0.0138953600000000, -0.0000052800000000, -0.0176365800000000 ] - [ 0.0319334900000000, 0.0000000000000000, 0.0210202600000000 ] - [ 0.0353122200000000, 0.0000000000000000, 0.0218381300000000 ] - [ 0.0319832900000000, 0.0000000000000000, 0.0208702000000000 ] - [ 0.0344806400000000, 0.0000000000000000, 0.0197567400000000 ] - [ 0.0326468900000000, 0.0000000000000000, 0.0209646800000000 ] - [ 0.0340609900000000, 0.0000000000000000, 0.0196186500000000 ] - [ 0.0320173600000000, 0.0000000000000000, 0.0209310700000000 ] - [ 0.0343954100000000, 0.0000000000000000, 0.0197780400000000 ] - [ -0.0344738000000000, 0.0000003600000000, -0.0193510800000000 ] - [ -0.0328485600000000, 0.0000059700000000, -0.0209840600000000 ] - [ -0.0344738000000000, -0.0000003600000000, -0.0193510800000000 ] - [ -0.0328485600000000, -0.0000059700000000, -0.0209840600000000 ] - [ -0.0344546000000000, -0.0000776400000000, -0.0194584100000000 ] - [ -0.0327117400000000, 0.0000772300000000, -0.0209902800000000 ] - [ -0.0344546000000000, 0.0000776400000000, -0.0194584100000000 ] - [ -0.0327117400000000, -0.0000772300000000, -0.0209902800000000 ] - [ 0.0407746400000000, 0.0130000700000000, 0.0190675300000000 ] - [ 0.0398101000000000, 0.0116062000000000, 0.0211156800000000 ] - [ 0.0414240100000000, 0.0145419800000000, 0.0175245900000000 ] - [ 0.0401853000000000, 0.0114642400000000, 0.0211417400000000 ] - [ 0.0406395200000000, 0.0130964600000000, 0.0190752100000000 ] - [ 0.0398426600000000, 0.0116230700000000, 0.0210712100000000 ] - [ 0.0404178900000000, 0.0127957800000000, 0.0190514300000000 ] - [ 0.0401342000000000, 0.0118710600000000, 0.0211651300000000 ] - [ -0.0391899300000000, 0.0112563500000000, -0.0213939100000000 ] - [ -0.0403629300000000, 0.0128507900000000, -0.0197674200000000 ] - [ -0.0390822800000000, 0.0114082100000000, -0.0213952300000000 ] - [ -0.0403789500000000, 0.0128381100000000, -0.0197843600000000 ] - [ -0.0389174500000000, 0.0109247600000000, -0.0208915500000000 ] - [ -0.0405147100000000, 0.0128648300000000, -0.0197749900000000 ] - [ -0.0392110500000000, 0.0111992800000000, -0.0214196300000000 ] - [ -0.0404728700000000, 0.0128528900000000, -0.0198018600000000 ] - [ -0.0391899300000000, -0.0112563500000000, -0.0213939100000000 ] - [ -0.0403629300000000, -0.0128507900000000, -0.0197674200000000 ] - [ -0.0390822800000000, -0.0114082100000000, -0.0213952300000000 ] - [ -0.0403789500000000, -0.0128381100000000, -0.0197843600000000 ] - [ -0.0389174500000000, -0.0109247600000000, -0.0208915500000000 ] - [ -0.0405147100000000, -0.0128648300000000, -0.0197749900000000 ] - [ -0.0392110500000000, -0.0111992800000000, -0.0214196300000000 ] - [ -0.0404728700000000, -0.0128528900000000, -0.0198018600000000 ] - [ 0.0414240100000000, -0.0145419800000000, 0.0175245900000000 ] - [ 0.0401853000000000, -0.0114642400000000, 0.0211417400000000 ] - [ 0.0407746400000000, -0.0130000700000000, 0.0190675300000000 ] - [ 0.0398101000000000, -0.0116062000000000, 0.0211156800000000 ] - [ 0.0404178900000000, -0.0127957800000000, 0.0190514300000000 ] - [ 0.0401342000000000, -0.0118710600000000, 0.0211651300000000 ] - [ 0.0406395200000000, -0.0130964600000000, 0.0190752100000000 ] - [ 0.0398426600000000, -0.0116230700000000, 0.0210712100000000 ]- atom: 17 displacement: [ -0.0099926434154828, 0.0000000000000000, 0.0003835069373668 ] forces: - [ 0.0776186700000000, 0.0000176000000000, 0.0381157500000000 ] - [ 0.0778979900000000, -0.0000212200000000, 0.0381190900000000 ] - [ 0.0776186700000000, -0.0000176000000000, 0.0381157500000000 ] - [ 0.0778979900000000, 0.0000212200000000, 0.0381190900000000 ] - [ 0.0777692000000000, 0.0001471600000000, 0.0383092800000000 ] - [ 0.0779356600000000, -0.0000312500000000, 0.0380356500000000 ] - [ 0.0777692000000000, -0.0001471600000000, 0.0383092800000000 ] - [ 0.0779356600000000, 0.0000312500000000, 0.0380356500000000 ] - [ -0.0809077200000000, 0.0000000000000000, -0.0363727600000000 ] - [ -0.0807807800000000, 0.0000000000000000, -0.0391300600000000 ] - [ -0.0795746200000000, 0.0000000000000000, -0.0374978100000000 ] - [ -0.0794820500000000, 0.0000000000000000, -0.0376137800000000 ] - [ -0.0795705800000000, 0.0000000000000000, -0.0375141500000000 ] - [ -0.0794728000000000, 0.0000000000000000, -0.0375687500000000 ] - [ -0.0794504700000000, 0.0000000000000000, -0.0375217200000000 ] - [ -0.0794407600000000, 0.0000000000000000, -0.0375402100000000 ] - [ 0.0059639300000000, 0.0000000000000000, 0.0004849400000000 ] - [ -0.0105105700000000, 0.0000000000000000, 0.0001499600000000 ] - [ -0.0101035800000000, 0.0000000000000000, 0.0001480100000000 ] - [ -0.0103057500000000, 0.0000000000000000, 0.0001147200000000 ] - [ -0.0102158600000000, 0.0000000000000000, 0.0001912300000000 ] - [ -0.0102335800000000, 0.0000000000000000, 0.0001493800000000 ] - [ -0.0101452000000000, 0.0000000000000000, 0.0001590400000000 ] - [ -0.0103178600000000, 0.0000000000000000, 0.0001144700000000 ] - [ 0.0100224500000000, -0.0000270100000000, 0.0003158300000000 ] - [ 0.0100366300000000, 0.0000010600000000, 0.0003117000000000 ] - [ 0.0100224500000000, 0.0000270100000000, 0.0003158300000000 ] - [ 0.0100366300000000, -0.0000010600000000, 0.0003117000000000 ] - [ 0.0098632600000000, 0.0006048900000000, 0.0001774600000000 ] - [ 0.0098972900000000, -0.0001997600000000, 0.0003157900000000 ] - [ 0.0098632600000000, -0.0006048900000000, 0.0001774600000000 ] - [ 0.0098972900000000, 0.0001997600000000, 0.0003157900000000 ] - [ 0.0043004700000000, 0.0000045500000000, 0.0058343300000000 ] - [ 0.0043497800000000, -0.0000940500000000, 0.0056416100000000 ] - [ 0.0043004700000000, -0.0000045500000000, 0.0058343300000000 ] - [ 0.0043497800000000, 0.0000940500000000, 0.0056416100000000 ] - [ 0.0043422600000000, -0.0000212400000000, 0.0058157700000000 ] - [ 0.0043775300000000, -0.0000010100000000, 0.0057533700000000 ] - [ 0.0043422600000000, 0.0000212400000000, 0.0058157700000000 ] - [ 0.0043775300000000, 0.0000010100000000, 0.0057533700000000 ] - [ -0.0041134900000000, 0.0000000000000000, -0.0060430600000000 ] - [ -0.0041779900000000, 0.0000000000000000, -0.0062466800000000 ] - [ -0.0041555100000000, 0.0000000000000000, -0.0061293200000000 ] - [ -0.0042086000000000, 0.0000000000000000, -0.0062439800000000 ] - [ -0.0041792000000000, 0.0000000000000000, -0.0056939800000000 ] - [ -0.0042696200000000, 0.0000000000000000, -0.0063928800000000 ] - [ -0.0041501100000000, 0.0000000000000000, -0.0060962800000000 ] - [ -0.0042145100000000, 0.0000000000000000, -0.0062342000000000 ] - [ 0.0131202000000000, 0.0000000000000000, 0.0176041500000000 ] - [ 0.0129334000000000, 0.0000000000000000, 0.0173053200000000 ] - [ 0.0131808200000000, 0.0000000000000000, 0.0176099500000000 ] - [ 0.0128959000000000, 0.0000000000000000, 0.0172550800000000 ] - [ 0.0092469800000000, 0.0000000000000000, 0.0160643700000000 ] - [ 0.0083312100000000, 0.0000000000000000, 0.0194450700000000 ] - [ 0.0131801600000000, 0.0000000000000000, 0.0175769500000000 ] - [ 0.0129010400000000, 0.0000000000000000, 0.0172879500000000 ] - [ -0.0126333300000000, -0.0002246900000000, -0.0161256900000000 ] - [ -0.0124704500000000, -0.0000471000000000, -0.0161950200000000 ] - [ -0.0126333300000000, 0.0002246900000000, -0.0161256900000000 ] - [ -0.0124704500000000, 0.0000471000000000, -0.0161950200000000 ] - [ -0.0122729400000000, -0.0000024500000000, -0.0158863600000000 ] - [ -0.0125423100000000, 0.0000022500000000, -0.0162138300000000 ] - [ -0.0122729400000000, 0.0000024500000000, -0.0158863600000000 ] - [ -0.0125423100000000, -0.0000022500000000, -0.0162138300000000 ] - [ 0.0324084500000000, 0.0000000000000000, 0.0205986000000000 ] - [ 0.0317830700000000, 0.0000000000000000, 0.0183484000000000 ] - [ 0.0325194900000000, 0.0000000000000000, 0.0206703700000000 ] - [ 0.0327754200000000, 0.0000000000000000, 0.0205139700000000 ] - [ 0.0324662700000000, 0.0000000000000000, 0.0206664400000000 ] - [ 0.0327564900000000, 0.0000000000000000, 0.0204452100000000 ] - [ 0.0325070600000000, 0.0000000000000000, 0.0207108800000000 ] - [ 0.0327303900000000, 0.0000000000000000, 0.0204600400000000 ] - [ -0.0343134200000000, 0.0000190500000000, -0.0198709200000000 ] - [ -0.0341303900000000, 0.0000069300000000, -0.0201113900000000 ] - [ -0.0343134200000000, -0.0000190500000000, -0.0198709200000000 ] - [ -0.0341303900000000, -0.0000069300000000, -0.0201113900000000 ] - [ -0.0344131600000000, 0.0000353100000000, -0.0199269800000000 ] - [ -0.0340769600000000, -0.0000158400000000, -0.0200091500000000 ] - [ -0.0344131600000000, -0.0000353100000000, -0.0199269800000000 ] - [ -0.0340769600000000, 0.0000158400000000, -0.0200091500000000 ] - [ 0.0407617300000000, 0.0125608000000000, 0.0196035400000000 ] - [ 0.0406957700000000, 0.0123786100000000, 0.0198482600000000 ] - [ 0.0399476800000000, 0.0110522000000000, 0.0209453000000000 ] - [ 0.0404141800000000, 0.0126144200000000, 0.0198759400000000 ] - [ 0.0407739400000000, 0.0125171000000000, 0.0195903200000000 ] - [ 0.0406343500000000, 0.0123757500000000, 0.0198268300000000 ] - [ 0.0408056100000000, 0.0125376900000000, 0.0195880700000000 ] - [ 0.0406064000000000, 0.0123706200000000, 0.0198096800000000 ] - [ -0.0392892800000000, 0.0118465700000000, -0.0211349600000000 ] - [ -0.0393974500000000, 0.0120679400000000, -0.0208976000000000 ] - [ -0.0392994200000000, 0.0118713300000000, -0.0211226800000000 ] - [ -0.0394107200000000, 0.0120392300000000, -0.0208842300000000 ] - [ -0.0395702400000000, 0.0122641600000000, -0.0216893000000000 ] - [ -0.0393627100000000, 0.0120532400000000, -0.0208611500000000 ] - [ -0.0393147900000000, 0.0119228000000000, -0.0211421000000000 ] - [ -0.0394128300000000, 0.0120351200000000, -0.0208796600000000 ] - [ -0.0392892800000000, -0.0118465700000000, -0.0211349600000000 ] - [ -0.0393974500000000, -0.0120679400000000, -0.0208976000000000 ] - [ -0.0392994200000000, -0.0118713300000000, -0.0211226800000000 ] - [ -0.0394107200000000, -0.0120392300000000, -0.0208842300000000 ] - [ -0.0395702400000000, -0.0122641600000000, -0.0216893000000000 ] - [ -0.0393627100000000, -0.0120532400000000, -0.0208611500000000 ] - [ -0.0393147900000000, -0.0119228000000000, -0.0211421000000000 ] - [ -0.0394128300000000, -0.0120351200000000, -0.0208796600000000 ] - [ 0.0399476800000000, -0.0110522000000000, 0.0209453000000000 ] - [ 0.0404141800000000, -0.0126144200000000, 0.0198759400000000 ] - [ 0.0407617300000000, -0.0125608000000000, 0.0196035400000000 ] - [ 0.0406957700000000, -0.0123786100000000, 0.0198482600000000 ] - [ 0.0408056100000000, -0.0125376900000000, 0.0195880700000000 ] - [ 0.0406064000000000, -0.0123706200000000, 0.0198096800000000 ] - [ 0.0407739400000000, -0.0125171000000000, 0.0195903200000000 ] - [ 0.0406343500000000, -0.0123757500000000, 0.0198268300000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0790221200000000, 0.0000111900000000, 0.0374857600000000 ] - [ 0.0788555200000000, 0.0000436100000000, 0.0379614400000000 ] - [ 0.0796897300000000, 0.0000352300000000, 0.0376652600000000 ] - [ 0.0790689800000000, -0.0000838700000000, 0.0380208000000000 ] - [ 0.0799011700000000, 0.0002156100000000, 0.0367468800000000 ] - [ 0.0790849300000000, -0.0000335600000000, 0.0381097100000000 ] - [ 0.0788848700000000, 0.0002550600000000, 0.0384991300000000 ] - [ 0.0789213000000000, -0.0000591600000000, 0.0377702900000000 ] - [ -0.0773386900000000, -0.0008439600000000, -0.0377744500000000 ] - [ -0.0787088300000000, 0.0001303700000000, -0.0377614500000000 ] - [ -0.0773025000000000, 0.0001013400000000, -0.0376521000000000 ] - [ -0.0794019800000000, 0.0000785200000000, -0.0378579400000000 ] - [ -0.0773790000000000, 0.0000123200000000, -0.0378656000000000 ] - [ -0.0789962000000000, 0.0000034800000000, -0.0379221500000000 ] - [ -0.0771051900000000, -0.0000543300000000, -0.0377246800000000 ] - [ -0.0790094800000000, 0.0000238300000000, -0.0377939700000000 ] - [ -0.0102490200000000, -0.0081704100000000, -0.0003294400000000 ] - [ -0.0098758200000000, 0.0000361200000000, -0.0003028700000000 ] - [ -0.0099165800000000, 0.0004258600000000, -0.0001806000000000 ] - [ -0.0101364500000000, -0.0000270600000000, -0.0001477800000000 ] - [ -0.0100516900000000, -0.0000799200000000, -0.0002454400000000 ] - [ -0.0100604700000000, -0.0000545200000000, -0.0002135100000000 ] - [ -0.0100660100000000, 0.0000792600000000, -0.0002942200000000 ] - [ -0.0100209800000000, 0.0000531100000000, -0.0002688000000000 ] - [ 0.0099806800000000, -0.0000155000000000, -0.0001022200000000 ] - [ 0.0104297900000000, -0.0000134900000000, 0.0001025300000000 ] - [ 0.0100091200000000, 0.0000166500000000, -0.0002829100000000 ] - [ 0.0103964500000000, 0.0000157000000000, -0.0000863700000000 ] - [ 0.0092176100000000, 0.0006208100000000, -0.0003997900000000 ] - [ 0.0107371400000000, 0.0001106100000000, -0.0001016900000000 ] - [ 0.0107542700000000, 0.0006061100000000, 0.0000543700000000 ] - [ 0.0100778900000000, -0.0000924100000000, 0.0001264900000000 ] - [ 0.0040612600000000, 0.0000681500000000, 0.0057167800000000 ] - [ 0.0043771500000000, 0.0002238700000000, 0.0066752500000000 ] - [ 0.0042287900000000, 0.0000384700000000, 0.0058196300000000 ] - [ 0.0041113100000000, -0.0000356500000000, 0.0062688200000000 ] - [ 0.0040894400000000, 0.0000261100000000, 0.0057310400000000 ] - [ 0.0042946700000000, -0.0000353900000000, 0.0065481600000000 ] - [ 0.0041962500000000, 0.0000645300000000, 0.0058433700000000 ] - [ 0.0042151900000000, 0.0000384800000000, 0.0064378200000000 ] - [ -0.0042611700000000, -0.0002348800000000, -0.0061153300000000 ] - [ -0.0044207300000000, -0.0001002200000000, -0.0054485900000000 ] - [ -0.0041947100000000, 0.0001261700000000, -0.0061509700000000 ] - [ -0.0045267300000000, 0.0000999500000000, -0.0056621400000000 ] - [ -0.0042200900000000, -0.0001963800000000, -0.0061480200000000 ] - [ -0.0044788800000000, 0.0000424900000000, -0.0055380900000000 ] - [ -0.0042157100000000, 0.0000552500000000, -0.0060123700000000 ] - [ -0.0044741800000000, -0.0000641600000000, -0.0055121100000000 ] - [ 0.0112743500000000, 0.0000192100000000, 0.0149514300000000 ] - [ 0.0137149100000000, -0.0000126600000000, 0.0175307500000000 ] - [ 0.0112576900000000, 0.0000065600000000, 0.0149662500000000 ] - [ 0.0136493100000000, 0.0000151800000000, 0.0171468800000000 ] - [ 0.0112343300000000, 0.0000903300000000, 0.0149284800000000 ] - [ 0.0137098700000000, 0.0001789700000000, 0.0172862200000000 ] - [ 0.0112076300000000, -0.0000387300000000, 0.0149817500000000 ] - [ 0.0135617800000000, -0.0001757900000000, 0.0173419400000000 ] - [ -0.0134661700000000, 0.0011875700000000, -0.0174403200000000 ] - [ -0.0119461200000000, 0.0000201500000000, -0.0161104100000000 ] - [ -0.0142510200000000, 0.0012734900000000, -0.0196045400000000 ] - [ -0.0120495000000000, -0.0000198200000000, -0.0159861700000000 ] - [ -0.0139210400000000, -0.0000048400000000, -0.0184164400000000 ] - [ -0.0120000600000000, 0.0000150000000000, -0.0158928400000000 ] - [ -0.0137677200000000, -0.0000063300000000, -0.0186041500000000 ] - [ -0.0119983200000000, -0.0000116200000000, -0.0162293100000000 ] - [ 0.0349424000000000, 0.0001353900000000, 0.0192939100000000 ] - [ 0.0332040100000000, 0.0001358800000000, 0.0207745700000000 ] - [ 0.0349388800000000, -0.0000625300000000, 0.0192973300000000 ] - [ 0.0331085300000000, -0.0000770500000000, 0.0205589900000000 ] - [ 0.0349765800000000, 0.0000042100000000, 0.0193017100000000 ] - [ 0.0331088400000000, -0.0000128200000000, 0.0207388100000000 ] - [ 0.0349108500000000, -0.0000309200000000, 0.0193603000000000 ] - [ 0.0332745200000000, 0.0000151200000000, 0.0206367800000000 ] - [ -0.0317476100000000, 0.0000327200000000, -0.0212558100000000 ] - [ -0.0338058600000000, -0.0000312400000000, -0.0198651100000000 ] - [ -0.0318361300000000, 0.0000094600000000, -0.0210925800000000 ] - [ -0.0337058500000000, 0.0000206800000000, -0.0198034700000000 ] - [ -0.0318372200000000, -0.0000080100000000, -0.0211147200000000 ] - [ -0.0336416300000000, 0.0000036400000000, -0.0198187800000000 ] - [ -0.0318165900000000, -0.0000204500000000, -0.0212304600000000 ] - [ -0.0339571100000000, -0.0000170500000000, -0.0198470200000000 ] - [ 0.0394950300000000, 0.0114244800000000, 0.0215396500000000 ] - [ 0.0398653900000000, 0.0127708300000000, 0.0200229200000000 ] - [ 0.0403532400000000, 0.0128770600000000, 0.0202765700000000 ] - [ 0.0399236400000000, 0.0124881400000000, 0.0200248000000000 ] - [ 0.0393987800000000, 0.0114418100000000, 0.0215787100000000 ] - [ 0.0397793200000000, 0.0126685500000000, 0.0200546600000000 ] - [ 0.0393755700000000, 0.0114764600000000, 0.0215885600000000 ] - [ 0.0397971600000000, 0.0126319400000000, 0.0199537600000000 ] - [ -0.0410494800000000, 0.0129291100000000, -0.0191055200000000 ] - [ -0.0399601100000000, 0.0117234200000000, -0.0208039300000000 ] - [ -0.0412134400000000, 0.0130025200000000, -0.0191528800000000 ] - [ -0.0399025300000000, 0.0118109000000000, -0.0206950700000000 ] - [ -0.0420092400000000, 0.0135482000000000, -0.0211776200000000 ] - [ -0.0399616000000000, 0.0117981400000000, -0.0207412000000000 ] - [ -0.0409209100000000, 0.0130345700000000, -0.0191818000000000 ] - [ -0.0398527000000000, 0.0117301700000000, -0.0207257200000000 ] - [ -0.0411740100000000, -0.0130793900000000, -0.0191484200000000 ] - [ -0.0399783400000000, -0.0117023700000000, -0.0207205100000000 ] - [ -0.0410844900000000, -0.0128773400000000, -0.0191179200000000 ] - [ -0.0399065300000000, -0.0117800300000000, -0.0207930200000000 ] - [ -0.0401526200000000, -0.0124090600000000, -0.0170763200000000 ] - [ -0.0399608700000000, -0.0116004800000000, -0.0207295100000000 ] - [ -0.0413506100000000, -0.0127948700000000, -0.0191122000000000 ] - [ -0.0398802400000000, -0.0118484700000000, -0.0207667600000000 ] - [ 0.0384882800000000, -0.0101552900000000, 0.0228678300000000 ] - [ 0.0396887100000000, -0.0126631600000000, 0.0199703500000000 ] - [ 0.0393816500000000, -0.0115113700000000, 0.0215409400000000 ] - [ 0.0399446300000000, -0.0127994000000000, 0.0200305600000000 ] - [ 0.0393569800000000, -0.0114519900000000, 0.0216165600000000 ] - [ 0.0397976100000000, -0.0126353500000000, 0.0199414500000000 ] - [ 0.0394099200000000, -0.0114507700000000, 0.0215194800000000 ] - [ 0.0397806800000000, -0.0126940800000000, 0.0200497600000000 ]- atom: 17 displacement: [ -0.0034008334274911, 0.0000000000000000, 0.0094039529985246 ] forces: - [ 0.0784302400000000, 0.0000015600000000, 0.0378429800000000 ] - [ 0.0791810900000000, 0.0000420400000000, 0.0377135900000000 ] - [ 0.0784302400000000, -0.0000015600000000, 0.0378429800000000 ] - [ 0.0791810900000000, -0.0000420400000000, 0.0377135900000000 ] - [ 0.0779509700000000, -0.0004461500000000, 0.0376248600000000 ] - [ 0.0791574300000000, -0.0000152700000000, 0.0376980900000000 ] - [ 0.0779509700000000, 0.0004461500000000, 0.0376248600000000 ] - [ 0.0791574300000000, 0.0000152700000000, 0.0376980900000000 ] - [ -0.0797347000000000, 0.0000000000000000, -0.0378785800000000 ] - [ -0.0773197700000000, 0.0000000000000000, -0.0395431200000000 ] - [ -0.0787066800000000, 0.0000000000000000, -0.0377863800000000 ] - [ -0.0783852700000000, 0.0000000000000000, -0.0379358800000000 ] - [ -0.0786458700000000, 0.0000000000000000, -0.0376210600000000 ] - [ -0.0784054000000000, 0.0000000000000000, -0.0379556700000000 ] - [ -0.0786031000000000, 0.0000000000000000, -0.0377646900000000 ] - [ -0.0783656400000000, 0.0000000000000000, -0.0379071600000000 ] - [ -0.0054135200000000, 0.0000000000000000, -0.0148049400000000 ] - [ -0.0102738700000000, 0.0000000000000000, -0.0002008900000000 ] - [ -0.0100193100000000, 0.0000000000000000, -0.0001035200000000 ] - [ -0.0101884300000000, 0.0000000000000000, -0.0001691900000000 ] - [ -0.0100662500000000, 0.0000000000000000, -0.0000731500000000 ] - [ -0.0101514800000000, 0.0000000000000000, -0.0001281400000000 ] - [ -0.0100629300000000, 0.0000000000000000, -0.0000820100000000 ] - [ -0.0101620900000000, 0.0000000000000000, -0.0001415900000000 ] - [ 0.0102037300000000, -0.0000011500000000, 0.0000609600000000 ] - [ 0.0100902900000000, -0.0000001900000000, 0.0000320100000000 ] - [ 0.0102037300000000, 0.0000011500000000, 0.0000609600000000 ] - [ 0.0100902900000000, 0.0000001900000000, 0.0000320100000000 ] - [ 0.0102301200000000, 0.0000111300000000, -0.0002133200000000 ] - [ 0.0100468400000000, -0.0001477100000000, 0.0000065000000000 ] - [ 0.0102301200000000, -0.0000111300000000, -0.0002133200000000 ] - [ 0.0100468400000000, 0.0001477100000000, 0.0000065000000000 ] - [ 0.0041428900000000, 0.0000558900000000, 0.0061706200000000 ] - [ 0.0043726000000000, 0.0001991900000000, 0.0059769700000000 ] - [ 0.0041428900000000, -0.0000558900000000, 0.0061706200000000 ] - [ 0.0043726000000000, -0.0001991900000000, 0.0059769700000000 ] - [ 0.0042403100000000, -0.0000781000000000, 0.0062214400000000 ] - [ 0.0042889200000000, -0.0000081200000000, 0.0059351900000000 ] - [ 0.0042403100000000, 0.0000781000000000, 0.0062214400000000 ] - [ 0.0042889200000000, 0.0000081200000000, 0.0059351900000000 ] - [ -0.0043651500000000, 0.0000000000000000, -0.0054833100000000 ] - [ -0.0042260200000000, 0.0000000000000000, -0.0060247100000000 ] - [ -0.0042791100000000, 0.0000000000000000, -0.0058072400000000 ] - [ -0.0043114400000000, 0.0000000000000000, -0.0060617900000000 ] - [ -0.0046639300000000, 0.0000000000000000, -0.0050510600000000 ] - [ -0.0042382300000000, 0.0000000000000000, -0.0060521300000000 ] - [ -0.0042786300000000, 0.0000000000000000, -0.0058261700000000 ] - [ -0.0043044300000000, 0.0000000000000000, -0.0060684000000000 ] - [ 0.0128950900000000, 0.0000000000000000, 0.0170133400000000 ] - [ 0.0123603600000000, 0.0000000000000000, 0.0161333600000000 ] - [ 0.0129859400000000, 0.0000000000000000, 0.0170409100000000 ] - [ 0.0123224900000000, 0.0000000000000000, 0.0161938800000000 ] - [ 0.0123411200000000, 0.0000000000000000, 0.0168224900000000 ] - [ 0.0095024500000000, 0.0000000000000000, 0.0177480200000000 ] - [ 0.0130061100000000, 0.0000000000000000, 0.0169985500000000 ] - [ 0.0123308100000000, 0.0000000000000000, 0.0161860000000000 ] - [ -0.0124864800000000, -0.0000388500000000, -0.0164910200000000 ] - [ -0.0131700500000000, -0.0000014400000000, -0.0172352100000000 ] - [ -0.0124864800000000, 0.0000388500000000, -0.0164910200000000 ] - [ -0.0131700500000000, 0.0000014400000000, -0.0172352100000000 ] - [ -0.0123450900000000, 0.0000029900000000, -0.0165102500000000 ] - [ -0.0132185300000000, 0.0000057400000000, -0.0172552400000000 ] - [ -0.0123450900000000, -0.0000029900000000, -0.0165102500000000 ] - [ -0.0132185300000000, -0.0000057400000000, -0.0172552400000000 ] - [ 0.0332083600000000, 0.0000000000000000, 0.0204519600000000 ] - [ 0.0351428700000000, 0.0000000000000000, 0.0238408400000000 ] - [ 0.0332288200000000, 0.0000000000000000, 0.0204204600000000 ] - [ 0.0338992700000000, 0.0000000000000000, 0.0200349500000000 ] - [ 0.0333896300000000, 0.0000000000000000, 0.0203932100000000 ] - [ 0.0339641800000000, 0.0000000000000000, 0.0199593000000000 ] - [ 0.0332331100000000, 0.0000000000000000, 0.0204414100000000 ] - [ 0.0338955400000000, 0.0000000000000000, 0.0200003900000000 ] - [ -0.0334362400000000, -0.0000040300000000, -0.0200869200000000 ] - [ -0.0330121100000000, -0.0000141800000000, -0.0206007100000000 ] - [ -0.0334362400000000, 0.0000040300000000, -0.0200869200000000 ] - [ -0.0330121100000000, 0.0000141800000000, -0.0206007100000000 ] - [ -0.0336257100000000, 0.0000720900000000, -0.0200815200000000 ] - [ -0.0330880900000000, 0.0000089400000000, -0.0205070100000000 ] - [ -0.0336257100000000, -0.0000720900000000, -0.0200815200000000 ] - [ -0.0330880900000000, -0.0000089400000000, -0.0205070100000000 ] - [ 0.0401494700000000, 0.0124360400000000, 0.0202092400000000 ] - [ 0.0397413000000000, 0.0119399000000000, 0.0207556700000000 ] - [ 0.0388718100000000, 0.0103250800000000, 0.0222661900000000 ] - [ 0.0395591100000000, 0.0119434700000000, 0.0209207900000000 ] - [ 0.0401191600000000, 0.0123911000000000, 0.0201779400000000 ] - [ 0.0397324100000000, 0.0119376700000000, 0.0207337800000000 ] - [ 0.0401633500000000, 0.0123806100000000, 0.0201359700000000 ] - [ 0.0396786000000000, 0.0119690500000000, 0.0207541200000000 ] - [ -0.0400638800000000, 0.0120244900000000, -0.0205330500000000 ] - [ -0.0402904600000000, 0.0124496100000000, -0.0198862000000000 ] - [ -0.0400505600000000, 0.0120698800000000, -0.0205166500000000 ] - [ -0.0402729300000000, 0.0124701900000000, -0.0199589300000000 ] - [ -0.0391930300000000, 0.0108260700000000, -0.0175678700000000 ] - [ -0.0401898300000000, 0.0125090500000000, -0.0199513300000000 ] - [ -0.0399473000000000, 0.0120817400000000, -0.0204864300000000 ] - [ -0.0402277800000000, 0.0124846000000000, -0.0199593600000000 ] - [ -0.0400638800000000, -0.0120244900000000, -0.0205330500000000 ] - [ -0.0402904600000000, -0.0124496100000000, -0.0198862000000000 ] - [ -0.0400505600000000, -0.0120698800000000, -0.0205166500000000 ] - [ -0.0402729300000000, -0.0124701900000000, -0.0199589300000000 ] - [ -0.0391930300000000, -0.0108260700000000, -0.0175678700000000 ] - [ -0.0401898300000000, -0.0125090500000000, -0.0199513300000000 ] - [ -0.0399473000000000, -0.0120817400000000, -0.0204864300000000 ] - [ -0.0402277800000000, -0.0124846000000000, -0.0199593600000000 ] - [ 0.0388718100000000, -0.0103250800000000, 0.0222661900000000 ] - [ 0.0395591100000000, -0.0119434700000000, 0.0209207900000000 ] - [ 0.0401494700000000, -0.0124360400000000, 0.0202092400000000 ] - [ 0.0397413000000000, -0.0119399000000000, 0.0207556700000000 ] - [ 0.0401633500000000, -0.0123806100000000, 0.0201359700000000 ] - [ 0.0396786000000000, -0.0119690500000000, 0.0207541200000000 ] - [ 0.0401191600000000, -0.0123911000000000, 0.0201779400000000 ] - [ 0.0397324100000000, -0.0119376700000000, 0.0207337800000000 ]- atom: 17 displacement: [ 0.0034008334274911, 0.0000000000000000, -0.0094039529985246 ] forces: - [ 0.0782187300000000, -0.0000136400000000, 0.0379099600000000 ] - [ 0.0794723600000000, -0.0000395000000000, 0.0374792900000000 ] - [ 0.0782187300000000, 0.0000136400000000, 0.0379099600000000 ] - [ 0.0794723600000000, 0.0000395000000000, 0.0374792900000000 ] - [ 0.0787533700000000, 0.0004380400000000, 0.0380689600000000 ] - [ 0.0795310800000000, 0.0000424600000000, 0.0376373300000000 ] - [ 0.0787533700000000, -0.0004380400000000, 0.0380689600000000 ] - [ 0.0795310800000000, -0.0000424600000000, 0.0376373300000000 ] - [ -0.0777852700000000, 0.0000000000000000, -0.0374947100000000 ] - [ -0.0789936200000000, 0.0000000000000000, -0.0366749400000000 ] - [ -0.0788046500000000, 0.0000000000000000, -0.0375241600000000 ] - [ -0.0778647900000000, 0.0000000000000000, -0.0381369600000000 ] - [ -0.0788398900000000, 0.0000000000000000, -0.0376817600000000 ] - [ -0.0778967300000000, 0.0000000000000000, -0.0381744600000000 ] - [ -0.0789894600000000, 0.0000000000000000, -0.0376575100000000 ] - [ -0.0779805100000000, 0.0000000000000000, -0.0381900700000000 ] - [ -0.0146826400000000, 0.0000000000000000, 0.0146660800000000 ] - [ -0.0101096200000000, 0.0000000000000000, -0.0001503800000000 ] - [ -0.0099969400000000, 0.0000000000000000, -0.0001173700000000 ] - [ -0.0102190300000000, 0.0000000000000000, -0.0002343600000000 ] - [ -0.0099991100000000, 0.0000000000000000, -0.0001096300000000 ] - [ -0.0102138500000000, 0.0000000000000000, -0.0002234500000000 ] - [ -0.0100096500000000, 0.0000000000000000, -0.0000486000000000 ] - [ -0.0101950800000000, 0.0000000000000000, -0.0001529200000000 ] - [ 0.0102449200000000, 0.0000241500000000, 0.0000747600000000 ] - [ 0.0100489900000000, 0.0000154700000000, -0.0000034500000000 ] - [ 0.0102449200000000, -0.0000241500000000, 0.0000747600000000 ] - [ 0.0100489900000000, -0.0000154700000000, -0.0000034500000000 ] - [ 0.0101335300000000, -0.0000253500000000, 0.0002868800000000 ] - [ 0.0101751400000000, 0.0001378900000000, -0.0000363500000000 ] - [ 0.0101335300000000, 0.0000253500000000, 0.0002868800000000 ] - [ 0.0101751400000000, -0.0001378900000000, -0.0000363500000000 ] - [ 0.0043222500000000, -0.0000845200000000, 0.0061463000000000 ] - [ 0.0041913700000000, -0.0002254100000000, 0.0057758300000000 ] - [ 0.0043222500000000, 0.0000845200000000, 0.0061463000000000 ] - [ 0.0041913700000000, 0.0002254100000000, 0.0057758300000000 ] - [ 0.0041891000000000, 0.0001082800000000, 0.0061301700000000 ] - [ 0.0042846400000000, 0.0000280400000000, 0.0058565900000000 ] - [ 0.0041891000000000, -0.0001082800000000, 0.0061301700000000 ] - [ 0.0042846400000000, -0.0000280400000000, 0.0058565900000000 ] - [ -0.0042003700000000, 0.0000000000000000, -0.0060906500000000 ] - [ -0.0043912200000000, 0.0000000000000000, -0.0061828900000000 ] - [ -0.0042907900000000, 0.0000000000000000, -0.0057116800000000 ] - [ -0.0043124900000000, 0.0000000000000000, -0.0061071600000000 ] - [ -0.0038898300000000, 0.0000000000000000, -0.0064784600000000 ] - [ -0.0043743500000000, 0.0000000000000000, -0.0061157400000000 ] - [ -0.0042883500000000, 0.0000000000000000, -0.0057647900000000 ] - [ -0.0043045100000000, 0.0000000000000000, -0.0061394300000000 ] - [ 0.0133053700000000, 0.0000000000000000, 0.0173931600000000 ] - [ 0.0119212400000000, 0.0000000000000000, 0.0158216400000000 ] - [ 0.0133122400000000, 0.0000000000000000, 0.0174194800000000 ] - [ 0.0119203500000000, 0.0000000000000000, 0.0158576600000000 ] - [ 0.0139202100000000, 0.0000000000000000, 0.0175821000000000 ] - [ 0.0147421300000000, 0.0000000000000000, 0.0142814800000000 ] - [ 0.0133537100000000, 0.0000000000000000, 0.0172755600000000 ] - [ 0.0119454100000000, 0.0000000000000000, 0.0157572800000000 ] - [ -0.0117788300000000, 0.0000297800000000, -0.0161166900000000 ] - [ -0.0135757600000000, -0.0000177000000000, -0.0177928700000000 ] - [ -0.0117788300000000, -0.0000297800000000, -0.0161166900000000 ] - [ -0.0135757600000000, 0.0000177000000000, -0.0177928700000000 ] - [ -0.0119947500000000, -0.0000000800000000, -0.0161076100000000 ] - [ -0.0136081600000000, -0.0000124200000000, -0.0176070900000000 ] - [ -0.0119947500000000, 0.0000000800000000, -0.0161076100000000 ] - [ -0.0136081600000000, 0.0000124200000000, -0.0176070900000000 ] - [ 0.0330515600000000, 0.0000000000000000, 0.0205820600000000 ] - [ 0.0329044800000000, 0.0000000000000000, 0.0159020600000000 ] - [ 0.0331489300000000, 0.0000000000000000, 0.0206236000000000 ] - [ 0.0342672700000000, 0.0000000000000000, 0.0197589800000000 ] - [ 0.0327468900000000, 0.0000000000000000, 0.0206519900000000 ] - [ 0.0341513000000000, 0.0000000000000000, 0.0197785300000000 ] - [ 0.0329457000000000, 0.0000000000000000, 0.0205880700000000 ] - [ 0.0341802100000000, 0.0000000000000000, 0.0197341200000000 ] - [ -0.0339482500000000, 0.0000099200000000, -0.0198782300000000 ] - [ -0.0327789000000000, 0.0000198800000000, -0.0207688400000000 ] - [ -0.0339482500000000, -0.0000099200000000, -0.0198782300000000 ] - [ -0.0327789000000000, -0.0000198800000000, -0.0207688400000000 ] - [ -0.0337071700000000, -0.0000706000000000, -0.0198364800000000 ] - [ -0.0324836200000000, 0.0000005700000000, -0.0208480200000000 ] - [ -0.0337071700000000, 0.0000706000000000, -0.0198364800000000 ] - [ -0.0324836200000000, -0.0000005700000000, -0.0208480200000000 ] - [ 0.0401322700000000, 0.0124324600000000, 0.0198597300000000 ] - [ 0.0394409400000000, 0.0117148100000000, 0.0211334100000000 ] - [ 0.0415743500000000, 0.0146236200000000, 0.0177142100000000 ] - [ 0.0395959700000000, 0.0117664100000000, 0.0209983200000000 ] - [ 0.0402643500000000, 0.0125569500000000, 0.0198977400000000 ] - [ 0.0395072900000000, 0.0117614100000000, 0.0211369600000000 ] - [ 0.0403614800000000, 0.0125407800000000, 0.0199305900000000 ] - [ 0.0395380200000000, 0.0117608500000000, 0.0211678400000000 ] - [ -0.0399212700000000, 0.0118555600000000, -0.0207670400000000 ] - [ -0.0403638400000000, 0.0126544100000000, -0.0196490000000000 ] - [ -0.0399035300000000, 0.0118224000000000, -0.0207903200000000 ] - [ -0.0403922100000000, 0.0126481900000000, -0.0195846200000000 ] - [ -0.0408797800000000, 0.0130280000000000, -0.0236643000000000 ] - [ -0.0405719500000000, 0.0126754500000000, -0.0195868400000000 ] - [ -0.0401167600000000, 0.0118341100000000, -0.0208321000000000 ] - [ -0.0405475000000000, 0.0127034700000000, -0.0195909100000000 ] - [ -0.0399212700000000, -0.0118555600000000, -0.0207670400000000 ] - [ -0.0403638400000000, -0.0126544100000000, -0.0196490000000000 ] - [ -0.0399035300000000, -0.0118224000000000, -0.0207903200000000 ] - [ -0.0403922100000000, -0.0126481900000000, -0.0195846200000000 ] - [ -0.0408797800000000, -0.0130280000000000, -0.0236643000000000 ] - [ -0.0405719500000000, -0.0126754500000000, -0.0195868400000000 ] - [ -0.0401167600000000, -0.0118341100000000, -0.0208321000000000 ] - [ -0.0405475000000000, -0.0127034700000000, -0.0195909100000000 ] - [ 0.0415743500000000, -0.0146236200000000, 0.0177142100000000 ] - [ 0.0395959700000000, -0.0117664100000000, 0.0209983200000000 ] - [ 0.0401322700000000, -0.0124324600000000, 0.0198597300000000 ] - [ 0.0394409400000000, -0.0117148100000000, 0.0211334100000000 ] - [ 0.0403614800000000, -0.0125407800000000, 0.0199305900000000 ] - [ 0.0395380200000000, -0.0117608500000000, 0.0211678400000000 ] - [ 0.0402643500000000, -0.0125569500000000, 0.0198977400000000 ] - [ 0.0395072900000000, -0.0117614100000000, 0.0211369600000000 ]- atom: 33 displacement: [ 0.0099926434154828, 0.0000000000000000, -0.0003835069373668 ] forces: - [ 0.0781194400000000, 0.0000000000000000, 0.0382008200000000 ] - [ 0.0784983000000000, 0.0000000000000000, 0.0374568400000000 ] - [ 0.0781716600000000, 0.0000000000000000, 0.0379235500000000 ] - [ 0.0779024800000000, 0.0000000000000000, 0.0379949900000000 ] - [ 0.0781297800000000, 0.0000000000000000, 0.0378097300000000 ] - [ 0.0778343900000000, 0.0000000000000000, 0.0382658300000000 ] - [ 0.0782284600000000, 0.0000000000000000, 0.0379033700000000 ] - [ 0.0779154500000000, 0.0000000000000000, 0.0380330700000000 ] - [ -0.0798051300000000, -0.0004716900000000, -0.0375991500000000 ] - [ -0.0792963900000000, 0.0002674200000000, -0.0376779800000000 ] - [ -0.0798051300000000, 0.0004716900000000, -0.0375991500000000 ] - [ -0.0792963900000000, -0.0002674200000000, -0.0376779800000000 ] - [ -0.0790942100000000, -0.0000166900000000, -0.0377415800000000 ] - [ -0.0794381000000000, 0.0000038300000000, -0.0376127300000000 ] - [ -0.0790942100000000, 0.0000166900000000, -0.0377415800000000 ] - [ -0.0794381000000000, -0.0000038300000000, -0.0376127300000000 ] - [ -0.0101838400000000, -0.0000995600000000, 0.0000388800000000 ] - [ -0.0101320100000000, 0.0001148500000000, 0.0002407500000000 ] - [ -0.0101838400000000, 0.0000995600000000, 0.0000388800000000 ] - [ -0.0101320100000000, -0.0001148500000000, 0.0002407500000000 ] - [ -0.0102317800000000, -0.0000065100000000, 0.0001177400000000 ] - [ -0.0101495700000000, -0.0000035600000000, 0.0001303900000000 ] - [ -0.0102317800000000, 0.0000065100000000, 0.0001177400000000 ] - [ -0.0101495700000000, 0.0000035600000000, 0.0001303900000000 ] - [ 0.0099415700000000, 0.0000000000000000, 0.0001333300000000 ] - [ 0.0100962900000000, 0.0000000000000000, 0.0003591100000000 ] - [ 0.0100242600000000, 0.0000000000000000, 0.0002571600000000 ] - [ 0.0100887600000000, 0.0000000000000000, 0.0002739000000000 ] - [ 0.0100114500000000, 0.0000000000000000, -0.0001457500000000 ] - [ 0.0101812300000000, 0.0000000000000000, 0.0004230000000000 ] - [ 0.0100141800000000, 0.0000000000000000, 0.0002545700000000 ] - [ 0.0100915500000000, 0.0000000000000000, 0.0002803200000000 ] - [ -0.0031700000000000, 0.0000000000000000, 0.0077614800000000 ] - [ 0.0045953700000000, 0.0000000000000000, 0.0058602700000000 ] - [ 0.0043271700000000, 0.0000000000000000, 0.0057344400000000 ] - [ 0.0043470700000000, 0.0000000000000000, 0.0058939600000000 ] - [ 0.0043607400000000, 0.0000000000000000, 0.0057097300000000 ] - [ 0.0043377900000000, 0.0000000000000000, 0.0058532000000000 ] - [ 0.0043670900000000, 0.0000000000000000, 0.0057459100000000 ] - [ 0.0043519500000000, 0.0000000000000000, 0.0058942200000000 ] - [ -0.0041296000000000, -0.0002293100000000, -0.0060901900000000 ] - [ -0.0040574600000000, 0.0002757200000000, -0.0061778700000000 ] - [ -0.0041296000000000, 0.0002293100000000, -0.0060901900000000 ] - [ -0.0040574600000000, -0.0002757200000000, -0.0061778700000000 ] - [ -0.0041957200000000, -0.0000234600000000, -0.0062366300000000 ] - [ -0.0042007600000000, -0.0000207500000000, -0.0060856800000000 ] - [ -0.0041957200000000, 0.0000234600000000, -0.0062366300000000 ] - [ -0.0042007600000000, 0.0000207500000000, -0.0060856800000000 ] - [ 0.0127056000000000, -0.0000050000000000, 0.0170702300000000 ] - [ 0.0131852100000000, 0.0000074600000000, 0.0175039300000000 ] - [ 0.0127056000000000, 0.0000050000000000, 0.0170702300000000 ] - [ 0.0131852100000000, -0.0000074600000000, 0.0175039300000000 ] - [ 0.0127589100000000, 0.0000186200000000, 0.0169499500000000 ] - [ 0.0132082100000000, 0.0000055100000000, 0.0176048300000000 ] - [ 0.0127589100000000, -0.0000186200000000, 0.0169499500000000 ] - [ 0.0132082100000000, -0.0000055100000000, 0.0176048300000000 ] - [ -0.0128168100000000, 0.0000000000000000, -0.0163725000000000 ] - [ -0.0121930600000000, 0.0000000000000000, -0.0154843200000000 ] - [ -0.0127383500000000, 0.0000000000000000, -0.0164902600000000 ] - [ -0.0122608700000000, 0.0000000000000000, -0.0159797200000000 ] - [ -0.0127684900000000, 0.0000000000000000, -0.0164625000000000 ] - [ -0.0123103400000000, 0.0000000000000000, -0.0158242700000000 ] - [ -0.0127263400000000, 0.0000000000000000, -0.0165381400000000 ] - [ -0.0122394600000000, 0.0000000000000000, -0.0159406400000000 ] - [ 0.0332293500000000, 0.0002125600000000, 0.0202585600000000 ] - [ 0.0326070500000000, -0.0000183100000000, 0.0207149900000000 ] - [ 0.0332293500000000, -0.0002125600000000, 0.0202585600000000 ] - [ 0.0326070500000000, 0.0000183100000000, 0.0207149900000000 ] - [ 0.0330100500000000, 0.0000085500000000, 0.0203569500000000 ] - [ 0.0326413100000000, 0.0000000300000000, 0.0206459800000000 ] - [ 0.0330100500000000, -0.0000085500000000, 0.0203569500000000 ] - [ 0.0326413100000000, -0.0000000300000000, 0.0206459800000000 ] - [ -0.0336771900000000, 0.0000000000000000, -0.0205450100000000 ] - [ -0.0334170100000000, 0.0000000000000000, -0.0208118800000000 ] - [ -0.0337948100000000, 0.0000000000000000, -0.0202053000000000 ] - [ -0.0342374500000000, 0.0000000000000000, -0.0198849100000000 ] - [ -0.0338683000000000, 0.0000000000000000, -0.0202322600000000 ] - [ -0.0341857800000000, 0.0000000000000000, -0.0199574800000000 ] - [ -0.0338698600000000, 0.0000000000000000, -0.0201837100000000 ] - [ -0.0342465100000000, 0.0000000000000000, -0.0198873300000000 ] - [ 0.0433996900000000, 0.0137374900000000, 0.0187989300000000 ] - [ 0.0403358300000000, 0.0128166300000000, 0.0196370700000000 ] - [ 0.0405703500000000, 0.0122978200000000, 0.0200766200000000 ] - [ 0.0405893600000000, 0.0125266900000000, 0.0196836900000000 ] - [ 0.0404123000000000, 0.0122459100000000, 0.0200905900000000 ] - [ 0.0406487700000000, 0.0125147200000000, 0.0196937100000000 ] - [ 0.0404235100000000, 0.0122450300000000, 0.0200755500000000 ] - [ 0.0406137800000000, 0.0125363600000000, 0.0196898500000000 ] - [ -0.0395597700000000, 0.0115085700000000, -0.0198688200000000 ] - [ -0.0394573100000000, 0.0119436600000000, -0.0209900800000000 ] - [ -0.0396054300000000, 0.0121774600000000, -0.0206297600000000 ] - [ -0.0394830500000000, 0.0119132600000000, -0.0209988900000000 ] - [ -0.0396110700000000, 0.0121354600000000, -0.0206103300000000 ] - [ -0.0393844200000000, 0.0119131900000000, -0.0209848600000000 ] - [ -0.0396000400000000, 0.0121446900000000, -0.0206029200000000 ] - [ -0.0394315200000000, 0.0119058900000000, -0.0210101400000000 ] - [ -0.0396054300000000, -0.0121774600000000, -0.0206297600000000 ] - [ -0.0394830500000000, -0.0119132600000000, -0.0209988900000000 ] - [ -0.0395597700000000, -0.0115085700000000, -0.0198688200000000 ] - [ -0.0394573100000000, -0.0119436600000000, -0.0209900800000000 ] - [ -0.0396000400000000, -0.0121446900000000, -0.0206029200000000 ] - [ -0.0394315200000000, -0.0119058900000000, -0.0210101400000000 ] - [ -0.0396110700000000, -0.0121354600000000, -0.0206103300000000 ] - [ -0.0393844200000000, -0.0119131900000000, -0.0209848600000000 ] - [ 0.0433996900000000, -0.0137374900000000, 0.0187989300000000 ] - [ 0.0403358300000000, -0.0128166300000000, 0.0196370700000000 ] - [ 0.0405703500000000, -0.0122978200000000, 0.0200766200000000 ] - [ 0.0405893600000000, -0.0125266900000000, 0.0196836900000000 ] - [ 0.0404123000000000, -0.0122459100000000, 0.0200905900000000 ] - [ 0.0406487700000000, -0.0125147200000000, 0.0196937100000000 ] - [ 0.0404235100000000, -0.0122450300000000, 0.0200755500000000 ] - [ 0.0406137800000000, -0.0125363600000000, 0.0196898500000000 ]- atom: 33 displacement: [ -0.0099926434154828, 0.0000000000000000, 0.0003835069373668 ] forces: - [ 0.0768557700000000, 0.0000000000000000, 0.0377306100000000 ] - [ 0.0799006200000000, 0.0000000000000000, 0.0381340800000000 ] - [ 0.0774972300000000, 0.0000000000000000, 0.0384180300000000 ] - [ 0.0801850800000000, 0.0000000000000000, 0.0372774000000000 ] - [ 0.0775007600000000, 0.0000000000000000, 0.0387403400000000 ] - [ 0.0794604100000000, 0.0000000000000000, 0.0362944100000000 ] - [ 0.0777905100000000, 0.0000000000000000, 0.0385528900000000 ] - [ 0.0800631500000000, 0.0000000000000000, 0.0370064800000000 ] - [ -0.0791518600000000, 0.0005677000000000, -0.0376115700000000 ] - [ -0.0773572000000000, -0.0002011300000000, -0.0381394600000000 ] - [ -0.0791518600000000, -0.0005677000000000, -0.0376115700000000 ] - [ -0.0773572000000000, 0.0002011300000000, -0.0381394600000000 ] - [ -0.0797650900000000, -0.0000015700000000, -0.0372943100000000 ] - [ -0.0774105000000000, -0.0000448800000000, -0.0387176300000000 ] - [ -0.0797650900000000, 0.0000015700000000, -0.0372943100000000 ] - [ -0.0774105000000000, 0.0000448800000000, -0.0387176300000000 ] - [ -0.0103563300000000, 0.0000331700000000, 0.0000599400000000 ] - [ -0.0099119800000000, -0.0002943900000000, -0.0001737900000000 ] - [ -0.0103563300000000, -0.0000331700000000, 0.0000599400000000 ] - [ -0.0099119800000000, 0.0002943900000000, -0.0001737900000000 ] - [ -0.0096179700000000, -0.0001651000000000, 0.0002383500000000 ] - [ -0.0105923300000000, 0.0000598500000000, -0.0002265200000000 ] - [ -0.0096179700000000, 0.0001651000000000, 0.0002383500000000 ] - [ -0.0105923300000000, -0.0000598500000000, -0.0002265200000000 ] - [ 0.0092793400000000, 0.0000000000000000, 0.0003835100000000 ] - [ 0.0111483800000000, 0.0000000000000000, 0.0000787300000000 ] - [ 0.0099507200000000, 0.0000000000000000, 0.0000840700000000 ] - [ 0.0103353200000000, 0.0000000000000000, 0.0000315600000000 ] - [ 0.0110122000000000, 0.0000000000000000, 0.0008720600000000 ] - [ 0.0092491400000000, 0.0000000000000000, 0.0000843300000000 ] - [ 0.0104991400000000, 0.0000000000000000, 0.0001562000000000 ] - [ 0.0098186800000000, 0.0000000000000000, -0.0001396600000000 ] - [ 0.0115470900000000, 0.0000000000000000, 0.0040535500000000 ] - [ 0.0043047300000000, 0.0000000000000000, 0.0058197600000000 ] - [ 0.0041948000000000, 0.0000000000000000, 0.0063287700000000 ] - [ 0.0043324600000000, 0.0000000000000000, 0.0057409200000000 ] - [ 0.0043403900000000, 0.0000000000000000, 0.0062079800000000 ] - [ 0.0042222200000000, 0.0000000000000000, 0.0053415900000000 ] - [ 0.0042470800000000, 0.0000000000000000, 0.0064221400000000 ] - [ 0.0043803900000000, 0.0000000000000000, 0.0055710600000000 ] - [ -0.0043215400000000, -0.0000273900000000, -0.0058364100000000 ] - [ -0.0043926100000000, -0.0001739100000000, -0.0061130300000000 ] - [ -0.0043215400000000, 0.0000273900000000, -0.0058364100000000 ] - [ -0.0043926100000000, 0.0001739100000000, -0.0061130300000000 ] - [ -0.0042663300000000, -0.0000440400000000, -0.0055662000000000 ] - [ -0.0042362700000000, -0.0002558700000000, -0.0065436900000000 ] - [ -0.0042663300000000, 0.0000440400000000, -0.0055662000000000 ] - [ -0.0042362700000000, 0.0002558700000000, -0.0065436900000000 ] - [ 0.0141301300000000, 0.0000445100000000, 0.0181056500000000 ] - [ 0.0109598400000000, 0.0000409200000000, 0.0153742200000000 ] - [ 0.0141301300000000, -0.0000445100000000, 0.0181056500000000 ] - [ 0.0109598400000000, -0.0000409200000000, 0.0153742200000000 ] - [ 0.0139828300000000, -0.0000236500000000, 0.0184499300000000 ] - [ 0.0110835800000000, -0.0000247400000000, 0.0146490400000000 ] - [ 0.0139828300000000, 0.0000236500000000, 0.0184499300000000 ] - [ 0.0110835800000000, 0.0000247400000000, 0.0146490400000000 ] - [ -0.0109693900000000, 0.0000000000000000, -0.0155193200000000 ] - [ -0.0145771600000000, 0.0000000000000000, -0.0181806600000000 ] - [ -0.0112139700000000, 0.0000000000000000, -0.0154548400000000 ] - [ -0.0143285000000000, 0.0000000000000000, -0.0184051800000000 ] - [ -0.0110774600000000, 0.0000000000000000, -0.0145456400000000 ] - [ -0.0141091600000000, 0.0000000000000000, -0.0191765900000000 ] - [ -0.0110531800000000, 0.0000000000000000, -0.0150872900000000 ] - [ -0.0140665500000000, 0.0000000000000000, -0.0186006300000000 ] - [ 0.0319955100000000, -0.0001379700000000, 0.0212126600000000 ] - [ 0.0350021700000000, 0.0000219300000000, 0.0190631100000000 ] - [ 0.0319955100000000, 0.0001379700000000, 0.0212126600000000 ] - [ 0.0350021700000000, -0.0000219300000000, 0.0190631100000000 ] - [ 0.0324136400000000, -0.0000387500000000, 0.0209621300000000 ] - [ 0.0344557900000000, 0.0000277400000000, 0.0194181500000000 ] - [ 0.0324136400000000, 0.0000387500000000, 0.0209621300000000 ] - [ 0.0344557900000000, -0.0000277400000000, 0.0194181500000000 ] - [ -0.0347060700000000, 0.0000000000000000, -0.0193602900000000 ] - [ -0.0322266800000000, 0.0000000000000000, -0.0203263700000000 ] - [ -0.0344386900000000, 0.0000000000000000, -0.0193733200000000 ] - [ -0.0316800200000000, 0.0000000000000000, -0.0211808400000000 ] - [ -0.0340327900000000, 0.0000000000000000, -0.0194330800000000 ] - [ -0.0328009800000000, 0.0000000000000000, -0.0211946900000000 ] - [ -0.0343788300000000, 0.0000000000000000, -0.0194089700000000 ] - [ -0.0322187100000000, 0.0000000000000000, -0.0211109700000000 ] - [ 0.0377613300000000, 0.0118100700000000, 0.0206230500000000 ] - [ 0.0395623500000000, 0.0108893000000000, 0.0218552000000000 ] - [ 0.0407166600000000, 0.0132040300000000, 0.0192521800000000 ] - [ 0.0393069800000000, 0.0111900600000000, 0.0218219700000000 ] - [ 0.0407805300000000, 0.0130740400000000, 0.0191480000000000 ] - [ 0.0393479400000000, 0.0113952700000000, 0.0217531400000000 ] - [ 0.0406638800000000, 0.0131089100000000, 0.0191916500000000 ] - [ 0.0393765100000000, 0.0113484000000000, 0.0217464300000000 ] - [ -0.0399805900000000, 0.0117040900000000, -0.0224740900000000 ] - [ -0.0409702100000000, 0.0133303100000000, -0.0189320000000000 ] - [ -0.0398073300000000, 0.0112821600000000, -0.0216369700000000 ] - [ -0.0409898900000000, 0.0132748100000000, -0.0189900500000000 ] - [ -0.0397887500000000, 0.0113976900000000, -0.0216106500000000 ] - [ -0.0406425900000000, 0.0127733500000000, -0.0190361200000000 ] - [ -0.0394585100000000, 0.0113367100000000, -0.0215366600000000 ] - [ -0.0406405200000000, 0.0131152300000000, -0.0189017200000000 ] - [ -0.0398073300000000, -0.0112821600000000, -0.0216369700000000 ] - [ -0.0409898900000000, -0.0132748100000000, -0.0189900500000000 ] - [ -0.0399805900000000, -0.0117040900000000, -0.0224740900000000 ] - [ -0.0409702100000000, -0.0133303100000000, -0.0189320000000000 ] - [ -0.0394585100000000, -0.0113367100000000, -0.0215366600000000 ] - [ -0.0406405200000000, -0.0131152300000000, -0.0189017200000000 ] - [ -0.0397887500000000, -0.0113976900000000, -0.0216106500000000 ] - [ -0.0406425900000000, -0.0127733500000000, -0.0190361200000000 ] - [ 0.0377613300000000, -0.0118100700000000, 0.0206230500000000 ] - [ 0.0395623500000000, -0.0108893000000000, 0.0218552000000000 ] - [ 0.0407166600000000, -0.0132040300000000, 0.0192521800000000 ] - [ 0.0393069800000000, -0.0111900600000000, 0.0218219700000000 ] - [ 0.0407805300000000, -0.0130740400000000, 0.0191480000000000 ] - [ 0.0393479400000000, -0.0113952700000000, 0.0217531400000000 ] - [ 0.0406638800000000, -0.0131089100000000, 0.0191916500000000 ] - [ 0.0393765100000000, -0.0113484000000000, 0.0217464300000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0797370300000000, -0.0008965300000000, 0.0377218000000000 ] - [ 0.0774381000000000, 0.0001332000000000, 0.0378279500000000 ] - [ 0.0800110300000000, 0.0001203400000000, 0.0378805700000000 ] - [ 0.0773050500000000, 0.0000237800000000, 0.0376680800000000 ] - [ 0.0797926300000000, -0.0000577800000000, 0.0377721900000000 ] - [ 0.0776469100000000, 0.0002647600000000, 0.0380414200000000 ] - [ 0.0796604500000000, 0.0000119200000000, 0.0376749400000000 ] - [ 0.0775134500000000, -0.0000641400000000, 0.0379884900000000 ] - [ -0.0782662800000000, 0.0002640700000000, -0.0372206800000000 ] - [ -0.0794232100000000, 0.0000240800000000, -0.0375102600000000 ] - [ -0.0775852300000000, 0.0002904900000000, -0.0387166000000000 ] - [ -0.0792977100000000, 0.0000699000000000, -0.0376144300000000 ] - [ -0.0779287300000000, 0.0000020200000000, -0.0380058100000000 ] - [ -0.0795444700000000, -0.0000043200000000, -0.0376876400000000 ] - [ -0.0780126300000000, 0.0000270400000000, -0.0380855600000000 ] - [ -0.0794071600000000, 0.0000041100000000, -0.0375262100000000 ] - [ -0.0104453700000000, 0.0001120400000000, -0.0000814100000000 ] - [ -0.0097443100000000, 0.0000850000000000, 0.0002814700000000 ] - [ -0.0103508800000000, -0.0000020800000000, -0.0002466300000000 ] - [ -0.0099853200000000, 0.0001032600000000, -0.0002671300000000 ] - [ -0.0103305100000000, 0.0000300900000000, -0.0003000900000000 ] - [ -0.0099392600000000, 0.0000065800000000, 0.0000893400000000 ] - [ -0.0104447500000000, 0.0000632500000000, -0.0001084500000000 ] - [ -0.0098006500000000, -0.0000046700000000, 0.0001005000000000 ] - [ 0.0100711700000000, -0.0001152000000000, 0.0000387400000000 ] - [ 0.0101842700000000, -0.0000289700000000, 0.0001830000000000 ] - [ 0.0101029100000000, 0.0000042600000000, 0.0000208100000000 ] - [ 0.0101421900000000, 0.0000297300000000, 0.0001680000000000 ] - [ 0.0099138200000000, -0.0001708300000000, -0.0000192400000000 ] - [ 0.0103501700000000, -0.0000578900000000, 0.0001191700000000 ] - [ 0.0096801900000000, 0.0000255700000000, 0.0000554400000000 ] - [ 0.0105818700000000, 0.0000368700000000, 0.0001795600000000 ] - [ 0.0044603900000000, -0.0094724000000000, 0.0054435200000000 ] - [ 0.0041348700000000, -0.0000944800000000, 0.0065116400000000 ] - [ 0.0044396800000000, 0.0004276700000000, 0.0054543000000000 ] - [ 0.0041162100000000, 0.0000373400000000, 0.0065204100000000 ] - [ 0.0043802900000000, 0.0000336900000000, 0.0054558700000000 ] - [ 0.0041900000000000, -0.0000370400000000, 0.0065397700000000 ] - [ 0.0043239400000000, -0.0000323400000000, 0.0053687000000000 ] - [ 0.0042395000000000, 0.0000353100000000, 0.0064953900000000 ] - [ -0.0045194800000000, 0.0001586400000000, -0.0066371900000000 ] - [ -0.0039867800000000, 0.0001327900000000, -0.0056110200000000 ] - [ -0.0040489200000000, 0.0001935900000000, -0.0064580900000000 ] - [ -0.0045259000000000, 0.0001245100000000, -0.0052301200000000 ] - [ -0.0042056900000000, 0.0000798700000000, -0.0066052400000000 ] - [ -0.0043553900000000, -0.0000106500000000, -0.0053855800000000 ] - [ -0.0042547000000000, -0.0000863500000000, -0.0066418800000000 ] - [ -0.0042953500000000, 0.0000124100000000, -0.0053688400000000 ] - [ 0.0109564400000000, -0.0000119100000000, 0.0146155800000000 ] - [ 0.0145543300000000, -0.0000074400000000, 0.0190334800000000 ] - [ 0.0109537900000000, -0.0000102900000000, 0.0145583700000000 ] - [ 0.0144884600000000, 0.0000082000000000, 0.0188688500000000 ] - [ 0.0109528500000000, -0.0000436900000000, 0.0146458200000000 ] - [ 0.0145299500000000, 0.0000158700000000, 0.0189090600000000 ] - [ 0.0108764000000000, -0.0000258000000000, 0.0144969600000000 ] - [ 0.0144818900000000, 0.0000040900000000, 0.0189163400000000 ] - [ -0.0147041300000000, 0.0000358200000000, -0.0189184500000000 ] - [ -0.0107695900000000, -0.0000633800000000, -0.0146866800000000 ] - [ -0.0148522600000000, -0.0000037100000000, -0.0186214900000000 ] - [ -0.0106404200000000, -0.0000452200000000, -0.0147683800000000 ] - [ -0.0146268000000000, 0.0001134400000000, -0.0189081700000000 ] - [ -0.0107740800000000, -0.0000075100000000, -0.0145258400000000 ] - [ -0.0146824500000000, -0.0000123000000000, -0.0188814800000000 ] - [ -0.0106634900000000, -0.0000166600000000, -0.0145561900000000 ] - [ 0.0361555900000000, 0.0020193200000000, 0.0187008900000000 ] - [ 0.0318471500000000, -0.0000203800000000, 0.0214445200000000 ] - [ 0.0339712600000000, 0.0018794900000000, 0.0194700000000000 ] - [ 0.0316385200000000, 0.0000071100000000, 0.0215764600000000 ] - [ 0.0352137900000000, -0.0000094100000000, 0.0190985900000000 ] - [ 0.0316603100000000, -0.0000017600000000, 0.0214264500000000 ] - [ 0.0350765900000000, 0.0000352200000000, 0.0191156900000000 ] - [ 0.0316983100000000, -0.0000022700000000, 0.0214512500000000 ] - [ -0.0317117500000000, 0.0000622400000000, -0.0215027800000000 ] - [ -0.0351638000000000, -0.0000347100000000, -0.0190905100000000 ] - [ -0.0318048900000000, -0.0000181900000000, -0.0214306200000000 ] - [ -0.0350538100000000, -0.0000281700000000, -0.0191177100000000 ] - [ -0.0318323100000000, -0.0000254700000000, -0.0214866700000000 ] - [ -0.0350016900000000, 0.0000078700000000, -0.0190442500000000 ] - [ -0.0320546100000000, 0.0000055300000000, -0.0215392700000000 ] - [ -0.0348795100000000, -0.0000233000000000, -0.0190247400000000 ] - [ 0.0412904500000000, 0.0116796700000000, 0.0210362700000000 ] - [ 0.0411105300000000, 0.0131659200000000, 0.0189891000000000 ] - [ 0.0391155500000000, 0.0112704300000000, 0.0216337700000000 ] - [ 0.0408282700000000, 0.0133338900000000, 0.0189161600000000 ] - [ 0.0392115600000000, 0.0111655000000000, 0.0217632600000000 ] - [ 0.0408991900000000, 0.0133048400000000, 0.0188989800000000 ] - [ 0.0391243600000000, 0.0111287600000000, 0.0217944100000000 ] - [ 0.0409441800000000, 0.0133140200000000, 0.0188989200000000 ] - [ -0.0410595400000000, 0.0149210300000000, -0.0211827100000000 ] - [ -0.0393631600000000, 0.0111444700000000, -0.0217663400000000 ] - [ -0.0406509700000000, 0.0132620800000000, -0.0189919800000000 ] - [ -0.0395551100000000, 0.0110593900000000, -0.0217460700000000 ] - [ -0.0406310400000000, 0.0132804800000000, -0.0189605100000000 ] - [ -0.0394263700000000, 0.0111410900000000, -0.0217711400000000 ] - [ -0.0404548300000000, 0.0131659100000000, -0.0190005100000000 ] - [ -0.0395427900000000, 0.0112031700000000, -0.0217387900000000 ] - [ -0.0405500900000000, -0.0133170000000000, -0.0190088300000000 ] - [ -0.0395143300000000, -0.0111469000000000, -0.0217249300000000 ] - [ -0.0402922200000000, -0.0116157600000000, -0.0167572700000000 ] - [ -0.0394043200000000, -0.0110692900000000, -0.0217814800000000 ] - [ -0.0404542100000000, -0.0131834000000000, -0.0190371000000000 ] - [ -0.0395555300000000, -0.0111984800000000, -0.0217400400000000 ] - [ -0.0406199600000000, -0.0132417600000000, -0.0189558200000000 ] - [ -0.0393836600000000, -0.0111857600000000, -0.0217626000000000 ] - [ 0.0371947800000000, -0.0105574100000000, 0.0224519200000000 ] - [ 0.0406690200000000, -0.0134308100000000, 0.0188738200000000 ] - [ 0.0393191400000000, -0.0110730700000000, 0.0218374000000000 ] - [ 0.0410237000000000, -0.0132199900000000, 0.0189591000000000 ] - [ 0.0391798400000000, -0.0110798300000000, 0.0217663300000000 ] - [ 0.0409079800000000, -0.0133404600000000, 0.0189280500000000 ] - [ 0.0391375000000000, -0.0112255800000000, 0.0217721600000000 ] - [ 0.0409445700000000, -0.0132702500000000, 0.0189084300000000 ]- atom: 33 displacement: [ -0.0034008334274911, 0.0000000000000000, 0.0094039529985246 ] forces: - [ 0.0790506100000000, 0.0000000000000000, 0.0384272300000000 ] - [ 0.0775318300000000, 0.0000000000000000, 0.0391093800000000 ] - [ 0.0781721300000000, 0.0000000000000000, 0.0384368600000000 ] - [ 0.0779576200000000, 0.0000000000000000, 0.0384278400000000 ] - [ 0.0781869200000000, 0.0000000000000000, 0.0384788900000000 ] - [ 0.0776640900000000, 0.0000000000000000, 0.0392428100000000 ] - [ 0.0780607600000000, 0.0000000000000000, 0.0383077800000000 ] - [ 0.0780583800000000, 0.0000000000000000, 0.0384558700000000 ] - [ -0.0786819200000000, 0.0004281000000000, -0.0372468400000000 ] - [ -0.0793249200000000, -0.0000407900000000, -0.0370902500000000 ] - [ -0.0786819200000000, -0.0004281000000000, -0.0372468400000000 ] - [ -0.0793249200000000, 0.0000407900000000, -0.0370902500000000 ] - [ -0.0791408700000000, -0.0000022000000000, -0.0371893700000000 ] - [ -0.0792737700000000, -0.0000203600000000, -0.0372098900000000 ] - [ -0.0791408700000000, 0.0000022000000000, -0.0371893700000000 ] - [ -0.0792737700000000, 0.0000203600000000, -0.0372098900000000 ] - [ -0.0102620000000000, 0.0000973900000000, 0.0000108200000000 ] - [ -0.0100448300000000, 0.0001963500000000, -0.0000007300000000 ] - [ -0.0102620000000000, -0.0000973900000000, 0.0000108200000000 ] - [ -0.0100448300000000, -0.0001963500000000, -0.0000007300000000 ] - [ -0.0101165800000000, -0.0000602200000000, 0.0000276400000000 ] - [ -0.0102213200000000, 0.0000171800000000, -0.0000664100000000 ] - [ -0.0101165800000000, 0.0000602200000000, 0.0000276400000000 ] - [ -0.0102213200000000, -0.0000171800000000, -0.0000664100000000 ] - [ 0.0099459900000000, 0.0000000000000000, 0.0004025900000000 ] - [ 0.0101642100000000, 0.0000000000000000, 0.0001096300000000 ] - [ 0.0100988900000000, 0.0000000000000000, 0.0000727700000000 ] - [ 0.0100799900000000, 0.0000000000000000, 0.0001111000000000 ] - [ 0.0097161900000000, 0.0000000000000000, 0.0008640600000000 ] - [ 0.0101734300000000, 0.0000000000000000, 0.0001259700000000 ] - [ 0.0099879700000000, 0.0000000000000000, 0.0001216400000000 ] - [ 0.0101715800000000, 0.0000000000000000, 0.0001091100000000 ] - [ 0.0083515200000000, 0.0000000000000000, -0.0060327900000000 ] - [ 0.0041699300000000, 0.0000000000000000, 0.0059221700000000 ] - [ 0.0042905700000000, 0.0000000000000000, 0.0059247600000000 ] - [ 0.0042757500000000, 0.0000000000000000, 0.0059692900000000 ] - [ 0.0042864400000000, 0.0000000000000000, 0.0059798000000000 ] - [ 0.0042765300000000, 0.0000000000000000, 0.0059647100000000 ] - [ 0.0042478000000000, 0.0000000000000000, 0.0059393200000000 ] - [ 0.0043235400000000, 0.0000000000000000, 0.0059855600000000 ] - [ -0.0041863900000000, -0.0000117200000000, -0.0062067900000000 ] - [ -0.0044026500000000, -0.0002140900000000, -0.0059927800000000 ] - [ -0.0041863900000000, 0.0000117200000000, -0.0062067900000000 ] - [ -0.0044026500000000, 0.0002140900000000, -0.0059927800000000 ] - [ -0.0042588300000000, 0.0000431100000000, -0.0059965200000000 ] - [ -0.0042812200000000, -0.0000119600000000, -0.0059758800000000 ] - [ -0.0042588300000000, -0.0000431100000000, -0.0059965200000000 ] - [ -0.0042812200000000, 0.0000119600000000, -0.0059758800000000 ] - [ 0.0128354500000000, 0.0000241900000000, 0.0167551100000000 ] - [ 0.0129214300000000, 0.0000001900000000, 0.0169922400000000 ] - [ 0.0128354500000000, -0.0000241900000000, 0.0167551100000000 ] - [ 0.0129214300000000, -0.0000001900000000, 0.0169922400000000 ] - [ 0.0128624700000000, -0.0000827000000000, 0.0170149500000000 ] - [ 0.0129434800000000, -0.0000026600000000, 0.0169796500000000 ] - [ 0.0128624700000000, 0.0000827000000000, 0.0170149500000000 ] - [ 0.0129434800000000, 0.0000026600000000, 0.0169796500000000 ] - [ -0.0125656300000000, 0.0000000000000000, -0.0167559600000000 ] - [ -0.0120761300000000, 0.0000000000000000, -0.0155394600000000 ] - [ -0.0126081900000000, 0.0000000000000000, -0.0165551000000000 ] - [ -0.0124660800000000, 0.0000000000000000, -0.0165026700000000 ] - [ -0.0125970800000000, 0.0000000000000000, -0.0165027200000000 ] - [ -0.0123477100000000, 0.0000000000000000, -0.0166457500000000 ] - [ -0.0125910700000000, 0.0000000000000000, -0.0166498700000000 ] - [ -0.0124723400000000, 0.0000000000000000, -0.0164804800000000 ] - [ 0.0331825200000000, 0.0000003200000000, 0.0204425400000000 ] - [ 0.0331499900000000, -0.0000037700000000, 0.0203339200000000 ] - [ 0.0331825200000000, -0.0000003200000000, 0.0204425400000000 ] - [ 0.0331499900000000, 0.0000037700000000, 0.0203339200000000 ] - [ 0.0332280300000000, -0.0000115000000000, 0.0203528700000000 ] - [ 0.0331345200000000, 0.0000060000000000, 0.0204150100000000 ] - [ 0.0332280300000000, 0.0000115000000000, 0.0203528700000000 ] - [ 0.0331345200000000, -0.0000060000000000, 0.0204150100000000 ] - [ -0.0338430900000000, 0.0000000000000000, -0.0201814200000000 ] - [ -0.0345695400000000, 0.0000000000000000, -0.0194564900000000 ] - [ -0.0335756900000000, 0.0000000000000000, -0.0202077600000000 ] - [ -0.0337283000000000, 0.0000000000000000, -0.0201422500000000 ] - [ -0.0336605100000000, 0.0000000000000000, -0.0201997000000000 ] - [ -0.0338036800000000, 0.0000000000000000, -0.0202431100000000 ] - [ -0.0337025500000000, 0.0000000000000000, -0.0202372400000000 ] - [ -0.0337633000000000, 0.0000000000000000, -0.0201102900000000 ] - [ 0.0380442100000000, 0.0114055600000000, 0.0209932700000000 ] - [ 0.0404482400000000, 0.0123857600000000, 0.0198430300000000 ] - [ 0.0401918000000000, 0.0123700400000000, 0.0199356600000000 ] - [ 0.0404167800000000, 0.0124227600000000, 0.0198824100000000 ] - [ 0.0403667300000000, 0.0122758400000000, 0.0199544300000000 ] - [ 0.0403918200000000, 0.0123638600000000, 0.0198622000000000 ] - [ 0.0403637700000000, 0.0122945000000000, 0.0199689000000000 ] - [ 0.0403709700000000, 0.0123872200000000, 0.0198549900000000 ] - [ -0.0393977900000000, 0.0097716500000000, -0.0180230700000000 ] - [ -0.0397565900000000, 0.0120015200000000, -0.0208643900000000 ] - [ -0.0397813500000000, 0.0122034400000000, -0.0207307000000000 ] - [ -0.0396331300000000, 0.0120098100000000, -0.0208494500000000 ] - [ -0.0396915800000000, 0.0120904900000000, -0.0207377700000000 ] - [ -0.0394921900000000, 0.0120938400000000, -0.0208743700000000 ] - [ -0.0397023200000000, 0.0120654800000000, -0.0207355500000000 ] - [ -0.0396378400000000, 0.0120354000000000, -0.0208519400000000 ] - [ -0.0397813500000000, -0.0122034400000000, -0.0207307000000000 ] - [ -0.0396331300000000, -0.0120098100000000, -0.0208494500000000 ] - [ -0.0393977900000000, -0.0097716500000000, -0.0180230700000000 ] - [ -0.0397565900000000, -0.0120015200000000, -0.0208643900000000 ] - [ -0.0397023200000000, -0.0120654800000000, -0.0207355500000000 ] - [ -0.0396378400000000, -0.0120354000000000, -0.0208519400000000 ] - [ -0.0396915800000000, -0.0120904900000000, -0.0207377700000000 ] - [ -0.0394921900000000, -0.0120938400000000, -0.0208743700000000 ] - [ 0.0380442100000000, -0.0114055600000000, 0.0209932700000000 ] - [ 0.0404482400000000, -0.0123857600000000, 0.0198430300000000 ] - [ 0.0401918000000000, -0.0123700400000000, 0.0199356600000000 ] - [ 0.0404167800000000, -0.0124227600000000, 0.0198824100000000 ] - [ 0.0403667300000000, -0.0122758400000000, 0.0199544300000000 ] - [ 0.0403918200000000, -0.0123638600000000, 0.0198622000000000 ] - [ 0.0403637700000000, -0.0122945000000000, 0.0199689000000000 ] - [ 0.0403709700000000, -0.0123872200000000, 0.0198549900000000 ]- atom: 33 displacement: [ 0.0034008334274911, 0.0000000000000000, -0.0094039529985246 ] forces: - [ 0.0769214800000000, 0.0000000000000000, 0.0375041000000000 ] - [ 0.0794355900000000, 0.0000000000000000, 0.0370541300000000 ] - [ 0.0780224000000000, 0.0000000000000000, 0.0375507900000000 ] - [ 0.0790750600000000, 0.0000000000000000, 0.0378676400000000 ] - [ 0.0777106900000000, 0.0000000000000000, 0.0373088100000000 ] - [ 0.0795613600000000, 0.0000000000000000, 0.0373946800000000 ] - [ 0.0779429300000000, 0.0000000000000000, 0.0375147900000000 ] - [ 0.0789157100000000, 0.0000000000000000, 0.0379368300000000 ] - [ -0.0799634300000000, -0.0004865700000000, -0.0380935600000000 ] - [ -0.0783423200000000, 0.0000755600000000, -0.0378407700000000 ] - [ -0.0799634300000000, 0.0004865700000000, -0.0380935600000000 ] - [ -0.0783423200000000, -0.0000755600000000, -0.0378407700000000 ] - [ -0.0793146200000000, 0.0000476900000000, -0.0381569600000000 ] - [ -0.0783516300000000, 0.0000250500000000, -0.0375540200000000 ] - [ -0.0793146200000000, -0.0000476900000000, -0.0381569600000000 ] - [ -0.0783516300000000, -0.0000250500000000, -0.0375540200000000 ] - [ -0.0098034500000000, -0.0001515300000000, 0.0000711000000000 ] - [ -0.0105524800000000, -0.0001218200000000, -0.0000945200000000 ] - [ -0.0098034500000000, 0.0001515300000000, 0.0000711000000000 ] - [ -0.0105524800000000, 0.0001218200000000, -0.0000945200000000 ] - [ -0.0099954000000000, -0.0000223200000000, -0.0000690700000000 ] - [ -0.0103345100000000, -0.0000131500000000, -0.0000321000000000 ] - [ -0.0099954000000000, 0.0000223200000000, -0.0000690700000000 ] - [ -0.0103345100000000, 0.0000131500000000, -0.0000321000000000 ] - [ 0.0106576600000000, 0.0000000000000000, -0.0000160900000000 ] - [ 0.0096103100000000, 0.0000000000000000, 0.0001883300000000 ] - [ 0.0107605000000000, 0.0000000000000000, 0.0002098900000000 ] - [ 0.0094159900000000, 0.0000000000000000, 0.0000583700000000 ] - [ 0.0104190400000000, 0.0000000000000000, -0.0005101300000000 ] - [ 0.0100583000000000, 0.0000000000000000, 0.0000587500000000 ] - [ 0.0106431700000000, 0.0000000000000000, 0.0002456100000000 ] - [ 0.0095358800000000, 0.0000000000000000, 0.0001258000000000 ] - [ 0.0003168800000000, 0.0000000000000000, 0.0185165100000000 ] - [ 0.0044711300000000, 0.0000000000000000, 0.0052127000000000 ] - [ 0.0043539700000000, 0.0000000000000000, 0.0066396800000000 ] - [ 0.0043214400000000, 0.0000000000000000, 0.0051684300000000 ] - [ 0.0041359500000000, 0.0000000000000000, 0.0065481200000000 ] - [ 0.0044887600000000, 0.0000000000000000, 0.0053344400000000 ] - [ 0.0043087100000000, 0.0000000000000000, 0.0066348800000000 ] - [ 0.0043109800000000, 0.0000000000000000, 0.0051724800000000 ] - [ -0.0044401700000000, -0.0000986300000000, -0.0052062700000000 ] - [ -0.0039762700000000, 0.0002051200000000, -0.0068560000000000 ] - [ -0.0044401700000000, 0.0000986300000000, -0.0052062700000000 ] - [ -0.0039762700000000, -0.0002051200000000, -0.0068560000000000 ] - [ -0.0043315600000000, -0.0001318200000000, -0.0053588100000000 ] - [ -0.0041564200000000, 0.0001367800000000, -0.0067347300000000 ] - [ -0.0043315600000000, 0.0001318200000000, -0.0053588100000000 ] - [ -0.0041564200000000, -0.0001367800000000, -0.0067347300000000 ] - [ 0.0148249900000000, -0.0000382600000000, 0.0195664100000000 ] - [ 0.0109390800000000, -0.0000146900000000, 0.0144994600000000 ] - [ 0.0148249900000000, 0.0000382600000000, 0.0195664100000000 ] - [ 0.0109390800000000, 0.0000146900000000, 0.0144994600000000 ] - [ 0.0147403600000000, 0.0000814300000000, 0.0193543000000000 ] - [ 0.0108483700000000, 0.0000247500000000, 0.0147477800000000 ] - [ 0.0147403600000000, -0.0000814300000000, 0.0193543000000000 ] - [ 0.0108483700000000, -0.0000247500000000, 0.0147477800000000 ] - [ -0.0108383300000000, 0.0000000000000000, -0.0140200400000000 ] - [ -0.0148586800000000, 0.0000000000000000, -0.0199588300000000 ] - [ -0.0104170500000000, 0.0000000000000000, -0.0142501200000000 ] - [ -0.0147523000000000, 0.0000000000000000, -0.0187275200000000 ] - [ -0.0107312400000000, 0.0000000000000000, -0.0143820300000000 ] - [ -0.0147319800000000, 0.0000000000000000, -0.0183389200000000 ] - [ -0.0104865600000000, 0.0000000000000000, -0.0144075900000000 ] - [ -0.0148489700000000, 0.0000000000000000, -0.0186580500000000 ] - [ 0.0312573700000000, 0.0000056300000000, 0.0215695000000000 ] - [ 0.0349001300000000, -0.0000058400000000, 0.0191757400000000 ] - [ 0.0312573700000000, -0.0000056300000000, 0.0215695000000000 ] - [ 0.0349001300000000, 0.0000058400000000, 0.0191757400000000 ] - [ 0.0312457300000000, 0.0000483700000000, 0.0217982200000000 ] - [ 0.0351591500000000, -0.0000355500000000, 0.0189688600000000 ] - [ 0.0312457300000000, -0.0000483700000000, 0.0217982200000000 ] - [ 0.0351591500000000, 0.0000355500000000, 0.0189688600000000 ] - [ -0.0352893600000000, 0.0000000000000000, -0.0188920200000000 ] - [ -0.0312117200000000, 0.0000000000000000, -0.0221914600000000 ] - [ -0.0352936100000000, 0.0000000000000000, -0.0187693500000000 ] - [ -0.0322356000000000, 0.0000000000000000, -0.0215051600000000 ] - [ -0.0357936100000000, 0.0000000000000000, -0.0189183300000000 ] - [ -0.0314776500000000, 0.0000000000000000, -0.0214114500000000 ] - [ -0.0353258700000000, 0.0000000000000000, -0.0187529000000000 ] - [ -0.0319678300000000, 0.0000000000000000, -0.0216082900000000 ] - [ 0.0432105800000000, 0.0142263800000000, 0.0178067100000000 ] - [ 0.0395178700000000, 0.0112787800000000, 0.0215542000000000 ] - [ 0.0411038000000000, 0.0133611300000000, 0.0188104400000000 ] - [ 0.0395530400000000, 0.0111684400000000, 0.0215469000000000 ] - [ 0.0408837500000000, 0.0134320200000000, 0.0188375300000000 ] - [ 0.0394998600000000, 0.0112019000000000, 0.0215498400000000 ] - [ 0.0409260200000000, 0.0133712900000000, 0.0188090500000000 ] - [ 0.0394727100000000, 0.0112029100000000, 0.0215761400000000 ] - [ -0.0395008500000000, 0.0133787100000000, -0.0246102200000000 ] - [ -0.0404268800000000, 0.0131880700000000, -0.0192024100000000 ] - [ -0.0392828800000000, 0.0110595000000000, -0.0218081400000000 ] - [ -0.0402824200000000, 0.0131216500000000, -0.0191669400000000 ] - [ -0.0389893800000000, 0.0109178900000000, -0.0217897100000000 ] - [ -0.0408262000000000, 0.0132826600000000, -0.0191307600000000 ] - [ -0.0393788400000000, 0.0111375900000000, -0.0218413900000000 ] - [ -0.0403998900000000, 0.0131404600000000, -0.0191595800000000 ] - [ -0.0392828800000000, -0.0110595000000000, -0.0218081400000000 ] - [ -0.0402824200000000, -0.0131216500000000, -0.0191669400000000 ] - [ -0.0395008500000000, -0.0133787100000000, -0.0246102200000000 ] - [ -0.0404268800000000, -0.0131880700000000, -0.0192024100000000 ] - [ -0.0393788400000000, -0.0111375900000000, -0.0218413900000000 ] - [ -0.0403998900000000, -0.0131404600000000, -0.0191595800000000 ] - [ -0.0389893800000000, -0.0109178900000000, -0.0217897100000000 ] - [ -0.0408262000000000, -0.0132826600000000, -0.0191307600000000 ] - [ 0.0432105800000000, -0.0142263800000000, 0.0178067100000000 ] - [ 0.0395178700000000, -0.0112787800000000, 0.0215542000000000 ] - [ 0.0411038000000000, -0.0133611300000000, 0.0188104400000000 ] - [ 0.0395530400000000, -0.0111684400000000, 0.0215469000000000 ] - [ 0.0408837500000000, -0.0134320200000000, 0.0188375300000000 ] - [ 0.0394998600000000, -0.0112019000000000, 0.0215498400000000 ] - [ 0.0409260200000000, -0.0133712900000000, 0.0188090500000000 ] - [ 0.0394727100000000, -0.0112029100000000, 0.0215761400000000 ]- atom: 49 displacement: [ 0.0099926434154828, 0.0000000000000000, -0.0003835069373668 ] forces: - [ 0.0799946100000000, -0.0001377300000000, 0.0371417900000000 ] - [ 0.0776245000000000, 0.0002204800000000, 0.0379739000000000 ] - [ 0.0799946100000000, 0.0001377300000000, 0.0371417900000000 ] - [ 0.0776245000000000, -0.0002204800000000, 0.0379739000000000 ] - [ 0.0801003700000000, 0.0002242900000000, 0.0374497100000000 ] - [ 0.0775565800000000, 0.0000004600000000, 0.0381333800000000 ] - [ 0.0801003700000000, -0.0002242900000000, 0.0374497100000000 ] - [ 0.0775565800000000, -0.0000004600000000, 0.0381333800000000 ] - [ -0.0776364900000000, 0.0000000000000000, -0.0383774400000000 ] - [ -0.0794311400000000, 0.0000000000000000, -0.0373721500000000 ] - [ -0.0775466000000000, 0.0000000000000000, -0.0384089100000000 ] - [ -0.0794839200000000, 0.0000000000000000, -0.0372945000000000 ] - [ -0.0759285700000000, 0.0000000000000000, -0.0397807000000000 ] - [ -0.0792007800000000, 0.0000000000000000, -0.0374808600000000 ] - [ -0.0776617600000000, 0.0000000000000000, -0.0385054500000000 ] - [ -0.0797069100000000, 0.0000000000000000, -0.0374353200000000 ] - [ -0.0103254000000000, 0.0000000000000000, -0.0003164900000000 ] - [ -0.0099086200000000, 0.0000000000000000, 0.0000068500000000 ] - [ -0.0103434300000000, 0.0000000000000000, -0.0003289400000000 ] - [ -0.0099001000000000, 0.0000000000000000, -0.0000348400000000 ] - [ -0.0066696800000000, 0.0000000000000000, 0.0005118200000000 ] - [ -0.0050931300000000, 0.0000000000000000, -0.0014764100000000 ] - [ -0.0102590100000000, 0.0000000000000000, -0.0002225100000000 ] - [ -0.0099780500000000, 0.0000000000000000, 0.0000368300000000 ] - [ 0.0103699800000000, 0.0003018200000000, -0.0000525300000000 ] - [ 0.0102372100000000, 0.0001047300000000, 0.0000925600000000 ] - [ 0.0103699800000000, -0.0003018200000000, -0.0000525300000000 ] - [ 0.0102372100000000, -0.0001047300000000, 0.0000925600000000 ] - [ 0.0101463700000000, -0.0000291700000000, -0.0000769900000000 ] - [ 0.0101615400000000, -0.0000060300000000, 0.0000782600000000 ] - [ 0.0101463700000000, 0.0000291700000000, -0.0000769900000000 ] - [ 0.0101615400000000, 0.0000060300000000, 0.0000782600000000 ] - [ 0.0043475000000000, -0.0000370500000000, 0.0056590800000000 ] - [ 0.0041758700000000, 0.0000115000000000, 0.0063742700000000 ] - [ 0.0043475000000000, 0.0000370500000000, 0.0056590800000000 ] - [ 0.0041758700000000, -0.0000115000000000, 0.0063742700000000 ] - [ 0.0044718300000000, 0.0000177900000000, 0.0056952600000000 ] - [ 0.0041440200000000, 0.0000889000000000, 0.0064006300000000 ] - [ 0.0044718300000000, -0.0000177900000000, 0.0056952600000000 ] - [ 0.0041440200000000, -0.0000889000000000, 0.0064006300000000 ] - [ -0.0043908600000000, 0.0000000000000000, -0.0063937300000000 ] - [ -0.0041991100000000, 0.0000000000000000, -0.0050982200000000 ] - [ -0.0043175200000000, 0.0000000000000000, -0.0063310500000000 ] - [ -0.0042595900000000, 0.0000000000000000, -0.0054559700000000 ] - [ -0.0044646800000000, 0.0000000000000000, -0.0064117100000000 ] - [ -0.0042696500000000, 0.0000000000000000, -0.0053861200000000 ] - [ -0.0043484200000000, 0.0000000000000000, -0.0063710600000000 ] - [ -0.0042734000000000, 0.0000000000000000, -0.0055722000000000 ] - [ -0.0022031200000000, 0.0000000000000000, 0.0168752400000000 ] - [ 0.0143993300000000, 0.0000000000000000, 0.0182666500000000 ] - [ 0.0111611600000000, 0.0000000000000000, 0.0149539000000000 ] - [ 0.0142179900000000, 0.0000000000000000, 0.0184532800000000 ] - [ 0.0113552800000000, 0.0000000000000000, 0.0149913000000000 ] - [ 0.0141798700000000, 0.0000000000000000, 0.0182925800000000 ] - [ 0.0113393400000000, 0.0000000000000000, 0.0149296000000000 ] - [ 0.0142679700000000, 0.0000000000000000, 0.0183223400000000 ] - [ -0.0143988900000000, 0.0001354600000000, -0.0185235300000000 ] - [ -0.0111549700000000, -0.0000239500000000, -0.0152070200000000 ] - [ -0.0143988900000000, -0.0001354600000000, -0.0185235300000000 ] - [ -0.0111549700000000, 0.0000239500000000, -0.0152070200000000 ] - [ -0.0144160200000000, 0.0001156800000000, -0.0185328800000000 ] - [ -0.0108623400000000, -0.0005345800000000, -0.0152428500000000 ] - [ -0.0144160200000000, -0.0001156800000000, -0.0185328800000000 ] - [ -0.0108623400000000, 0.0005345800000000, -0.0152428500000000 ] - [ 0.0348739100000000, 0.0000000000000000, 0.0194123400000000 ] - [ 0.0322903500000000, 0.0000000000000000, 0.0211940200000000 ] - [ 0.0349012700000000, 0.0000000000000000, 0.0194262700000000 ] - [ 0.0322686000000000, 0.0000000000000000, 0.0211944500000000 ] - [ 0.0355433800000000, 0.0000000000000000, 0.0175629700000000 ] - [ 0.0323282400000000, 0.0000000000000000, 0.0213425300000000 ] - [ 0.0349463600000000, 0.0000000000000000, 0.0194162400000000 ] - [ 0.0322942000000000, 0.0000000000000000, 0.0212442100000000 ] - [ -0.0321702300000000, 0.0000146800000000, -0.0214036500000000 ] - [ -0.0344250500000000, -0.0001132200000000, -0.0193948600000000 ] - [ -0.0321702300000000, -0.0000146800000000, -0.0214036500000000 ] - [ -0.0344250500000000, 0.0001132200000000, -0.0193948600000000 ] - [ -0.0321224700000000, 0.0000911600000000, -0.0214806200000000 ] - [ -0.0345311400000000, -0.0000231500000000, -0.0194552300000000 ] - [ -0.0321224700000000, -0.0000911600000000, -0.0214806200000000 ] - [ -0.0345311400000000, 0.0000231500000000, -0.0194552300000000 ] - [ 0.0390746900000000, 0.0113284700000000, 0.0218308000000000 ] - [ 0.0408112000000000, 0.0130784400000000, 0.0191688100000000 ] - [ 0.0390987400000000, 0.0112604400000000, 0.0217559400000000 ] - [ 0.0407285800000000, 0.0130968300000000, 0.0192400400000000 ] - [ 0.0390397100000000, 0.0111839200000000, 0.0219107200000000 ] - [ 0.0408619400000000, 0.0130468800000000, 0.0191293700000000 ] - [ 0.0383794600000000, 0.0106795000000000, 0.0231757500000000 ] - [ 0.0408476500000000, 0.0128433400000000, 0.0192467600000000 ] - [ -0.0398015200000000, 0.0136902300000000, -0.0195550700000000 ] - [ -0.0395562500000000, 0.0113454600000000, -0.0213646200000000 ] - [ -0.0406617400000000, 0.0131082600000000, -0.0190130000000000 ] - [ -0.0397933600000000, 0.0113522500000000, -0.0214796400000000 ] - [ -0.0407092800000000, 0.0127964400000000, -0.0188699000000000 ] - [ -0.0396818300000000, 0.0114316600000000, -0.0215455600000000 ] - [ -0.0404366100000000, 0.0132688200000000, -0.0189378000000000 ] - [ -0.0397342800000000, 0.0113817300000000, -0.0215107300000000 ] - [ -0.0398015200000000, -0.0136902300000000, -0.0195550700000000 ] - [ -0.0395562500000000, -0.0113454600000000, -0.0213646200000000 ] - [ -0.0406617400000000, -0.0131082600000000, -0.0190130000000000 ] - [ -0.0397933600000000, -0.0113522500000000, -0.0214796400000000 ] - [ -0.0407092800000000, -0.0127964400000000, -0.0188699000000000 ] - [ -0.0396818300000000, -0.0114316600000000, -0.0215455600000000 ] - [ -0.0404366100000000, -0.0132688200000000, -0.0189378000000000 ] - [ -0.0397342800000000, -0.0113817300000000, -0.0215107300000000 ] - [ 0.0390987400000000, -0.0112604400000000, 0.0217559400000000 ] - [ 0.0407285800000000, -0.0130968300000000, 0.0192400400000000 ] - [ 0.0390746900000000, -0.0113284700000000, 0.0218308000000000 ] - [ 0.0408112000000000, -0.0130784400000000, 0.0191688100000000 ] - [ 0.0383794600000000, -0.0106795000000000, 0.0231757500000000 ] - [ 0.0408476500000000, -0.0128433400000000, 0.0192467600000000 ] - [ 0.0390397100000000, -0.0111839200000000, 0.0219107200000000 ] - [ 0.0408619400000000, -0.0130468800000000, 0.0191293700000000 ]- atom: 49 displacement: [ -0.0099926434154828, 0.0000000000000000, 0.0003835069373668 ] forces: - [ 0.0799595600000000, 0.0001315200000000, 0.0378008900000000 ] - [ 0.0783765900000000, -0.0002438100000000, 0.0378648100000000 ] - [ 0.0799595600000000, -0.0001315200000000, 0.0378008900000000 ] - [ 0.0783765900000000, 0.0002438100000000, 0.0378648100000000 ] - [ 0.0798760800000000, -0.0001943400000000, 0.0375458700000000 ] - [ 0.0783836500000000, 0.0000252200000000, 0.0376818200000000 ] - [ 0.0798760800000000, 0.0001943400000000, 0.0375458700000000 ] - [ 0.0783836500000000, -0.0000252200000000, 0.0376818200000000 ] - [ -0.0778346000000000, 0.0000000000000000, -0.0383246600000000 ] - [ -0.0782673200000000, 0.0000000000000000, -0.0377532900000000 ] - [ -0.0778118300000000, 0.0000000000000000, -0.0382825400000000 ] - [ -0.0782491100000000, 0.0000000000000000, -0.0377454600000000 ] - [ -0.0796395100000000, 0.0000000000000000, -0.0367528700000000 ] - [ -0.0784035000000000, 0.0000000000000000, -0.0375441900000000 ] - [ -0.0778741800000000, 0.0000000000000000, -0.0382195300000000 ] - [ -0.0782280100000000, 0.0000000000000000, -0.0376753700000000 ] - [ -0.0102341900000000, 0.0000000000000000, -0.0002214500000000 ] - [ -0.0099172100000000, 0.0000000000000000, -0.0001356300000000 ] - [ -0.0101194100000000, 0.0000000000000000, -0.0002475700000000 ] - [ -0.0100243500000000, 0.0000000000000000, -0.0001356400000000 ] - [ -0.0142253500000000, 0.0000000000000000, -0.0010733500000000 ] - [ -0.0143455700000000, 0.0000000000000000, 0.0012501900000000 ] - [ -0.0101395500000000, 0.0000000000000000, -0.0002363000000000 ] - [ -0.0099932900000000, 0.0000000000000000, -0.0001224500000000 ] - [ 0.0097834900000000, -0.0003251000000000, -0.0000332000000000 ] - [ 0.0102640400000000, -0.0000291600000000, -0.0000229000000000 ] - [ 0.0097834900000000, 0.0003251000000000, -0.0000332000000000 ] - [ 0.0102640400000000, 0.0000291600000000, -0.0000229000000000 ] - [ 0.0101355400000000, -0.0000008000000000, -0.0000410300000000 ] - [ 0.0102384500000000, 0.0000090200000000, -0.0000017800000000 ] - [ 0.0101355400000000, 0.0000008000000000, -0.0000410300000000 ] - [ 0.0102384500000000, -0.0000090200000000, -0.0000017800000000 ] - [ 0.0042777400000000, -0.0000059700000000, 0.0059611400000000 ] - [ 0.0041693900000000, -0.0000100200000000, 0.0062847400000000 ] - [ 0.0042777400000000, 0.0000059700000000, 0.0059611400000000 ] - [ 0.0041693900000000, 0.0000100200000000, 0.0062847400000000 ] - [ 0.0042048600000000, -0.0000463800000000, 0.0058886000000000 ] - [ 0.0041566000000000, 0.0000151000000000, 0.0062183000000000 ] - [ 0.0042048600000000, 0.0000463800000000, 0.0058886000000000 ] - [ 0.0041566000000000, -0.0000151000000000, 0.0062183000000000 ] - [ -0.0043021000000000, 0.0000000000000000, -0.0060430100000000 ] - [ -0.0043562600000000, 0.0000000000000000, -0.0060810700000000 ] - [ -0.0043478900000000, 0.0000000000000000, -0.0060166800000000 ] - [ -0.0043110900000000, 0.0000000000000000, -0.0057280400000000 ] - [ -0.0042945800000000, 0.0000000000000000, -0.0060325100000000 ] - [ -0.0042173400000000, 0.0000000000000000, -0.0057906900000000 ] - [ -0.0043273700000000, 0.0000000000000000, -0.0060699300000000 ] - [ -0.0043067900000000, 0.0000000000000000, -0.0057473000000000 ] - [ 0.0253801600000000, 0.0000000000000000, 0.0137371400000000 ] - [ 0.0128050000000000, 0.0000000000000000, 0.0169763600000000 ] - [ 0.0121318200000000, 0.0000000000000000, 0.0157840400000000 ] - [ 0.0128559900000000, 0.0000000000000000, 0.0170579700000000 ] - [ 0.0118880900000000, 0.0000000000000000, 0.0157403600000000 ] - [ 0.0130527800000000, 0.0000000000000000, 0.0170437600000000 ] - [ 0.0119931600000000, 0.0000000000000000, 0.0157412100000000 ] - [ 0.0128362800000000, 0.0000000000000000, 0.0169715800000000 ] - [ -0.0136980300000000, -0.0001353100000000, -0.0178357700000000 ] - [ -0.0121349100000000, 0.0000129000000000, -0.0165318200000000 ] - [ -0.0136980300000000, 0.0001353100000000, -0.0178357700000000 ] - [ -0.0121349100000000, -0.0000129000000000, -0.0165318200000000 ] - [ -0.0136377800000000, -0.0001129800000000, -0.0177087400000000 ] - [ -0.0124151100000000, 0.0005420000000000, -0.0165516400000000 ] - [ -0.0136377800000000, 0.0001129800000000, -0.0177087400000000 ] - [ -0.0124151100000000, -0.0005420000000000, -0.0165516400000000 ] - [ 0.0343101900000000, 0.0000000000000000, 0.0197066300000000 ] - [ 0.0334274600000000, 0.0000000000000000, 0.0203812400000000 ] - [ 0.0343708200000000, 0.0000000000000000, 0.0197265300000000 ] - [ 0.0334081500000000, 0.0000000000000000, 0.0203364300000000 ] - [ 0.0336155200000000, 0.0000000000000000, 0.0214520300000000 ] - [ 0.0334145200000000, 0.0000000000000000, 0.0202960900000000 ] - [ 0.0343206100000000, 0.0000000000000000, 0.0196456900000000 ] - [ 0.0332607400000000, 0.0000000000000000, 0.0203142700000000 ] - [ -0.0325309300000000, -0.0000121700000000, -0.0206913500000000 ] - [ -0.0334257100000000, 0.0001055900000000, -0.0200631600000000 ] - [ -0.0325309300000000, 0.0000121700000000, -0.0206913500000000 ] - [ -0.0334257100000000, -0.0001055900000000, -0.0200631600000000 ] - [ -0.0324691700000000, -0.0000806300000000, -0.0205920000000000 ] - [ -0.0333649900000000, 0.0000110300000000, -0.0200101800000000 ] - [ -0.0324691700000000, 0.0000806300000000, -0.0205920000000000 ] - [ -0.0333649900000000, -0.0000110300000000, -0.0200101800000000 ] - [ 0.0392493100000000, 0.0116354200000000, 0.0211416000000000 ] - [ 0.0399563500000000, 0.0123348800000000, 0.0202440300000000 ] - [ 0.0393016900000000, 0.0117408300000000, 0.0212087700000000 ] - [ 0.0398906900000000, 0.0123166200000000, 0.0201621200000000 ] - [ 0.0392452000000000, 0.0118075000000000, 0.0210598700000000 ] - [ 0.0399408300000000, 0.0124430600000000, 0.0202429500000000 ] - [ 0.0400140600000000, 0.0123555600000000, 0.0197970700000000 ] - [ 0.0398212100000000, 0.0125190300000000, 0.0201762900000000 ] - [ -0.0413845600000000, 0.0121182500000000, -0.0189328500000000 ] - [ -0.0403959400000000, 0.0120561200000000, -0.0205443800000000 ] - [ -0.0405081000000000, 0.0127062500000000, -0.0194986800000000 ] - [ -0.0401808900000000, 0.0120373400000000, -0.0204193900000000 ] - [ -0.0404696400000000, 0.0130528300000000, -0.0195813700000000 ] - [ -0.0402926300000000, 0.0119447500000000, -0.0203848000000000 ] - [ -0.0407293900000000, 0.0126000700000000, -0.0195177000000000 ] - [ -0.0402580100000000, 0.0119924600000000, -0.0204071500000000 ] - [ -0.0413845600000000, -0.0121182500000000, -0.0189328500000000 ] - [ -0.0403959400000000, -0.0120561200000000, -0.0205443800000000 ] - [ -0.0405081000000000, -0.0127062500000000, -0.0194986800000000 ] - [ -0.0401808900000000, -0.0120373400000000, -0.0204193900000000 ] - [ -0.0404696400000000, -0.0130528300000000, -0.0195813700000000 ] - [ -0.0402926300000000, -0.0119447500000000, -0.0203848000000000 ] - [ -0.0407293900000000, -0.0126000700000000, -0.0195177000000000 ] - [ -0.0402580100000000, -0.0119924600000000, -0.0204071500000000 ] - [ 0.0393016900000000, -0.0117408300000000, 0.0212087700000000 ] - [ 0.0398906900000000, -0.0123166200000000, 0.0201621200000000 ] - [ 0.0392493100000000, -0.0116354200000000, 0.0211416000000000 ] - [ 0.0399563500000000, -0.0123348800000000, 0.0202440300000000 ] - [ 0.0400140600000000, -0.0123555600000000, 0.0197970700000000 ] - [ 0.0398212100000000, -0.0125190300000000, 0.0201762900000000 ] - [ 0.0392452000000000, -0.0118075000000000, 0.0210598700000000 ] - [ 0.0399408300000000, -0.0124430600000000, 0.0202429500000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0778548700000000, -0.0001735800000000, 0.0375229100000000 ] - [ 0.0791959600000000, -0.0002900400000000, 0.0381212400000000 ] - [ 0.0782009500000000, -0.0001978600000000, 0.0379743200000000 ] - [ 0.0788525800000000, -0.0002262000000000, 0.0377336900000000 ] - [ 0.0781172900000000, 0.0000265400000000, 0.0378939300000000 ] - [ 0.0789833400000000, -0.0000195100000000, 0.0375735200000000 ] - [ 0.0781657700000000, 0.0000628300000000, 0.0378174100000000 ] - [ 0.0787688900000000, -0.0000592500000000, 0.0376415000000000 ] - [ -0.0790686400000000, 0.0000357600000000, -0.0377865200000000 ] - [ -0.0783899500000000, 0.0000188000000000, -0.0377910300000000 ] - [ -0.0788704600000000, -0.0000047300000000, -0.0375803700000000 ] - [ -0.0785669900000000, 0.0000805200000000, -0.0380720900000000 ] - [ -0.0792066600000000, 0.0039666900000000, -0.0377818700000000 ] - [ -0.0783322200000000, 0.0001075400000000, -0.0378999400000000 ] - [ -0.0791873100000000, -0.0000419600000000, -0.0379283800000000 ] - [ -0.0785460200000000, -0.0000104800000000, -0.0379333100000000 ] - [ -0.0102008400000000, 0.0000098100000000, -0.0000189700000000 ] - [ -0.0100930600000000, 0.0000269200000000, -0.0000814100000000 ] - [ -0.0095286700000000, 0.0000037900000000, -0.0000273900000000 ] - [ -0.0107737200000000, -0.0000310000000000, -0.0000511300000000 ] - [ -0.0102602300000000, 0.0000545500000000, 0.0000863400000000 ] - [ -0.0100439300000000, 0.0001431900000000, -0.0001025500000000 ] - [ -0.0098874900000000, -0.0000122800000000, 0.0001309800000000 ] - [ -0.0104096900000000, -0.0001447600000000, -0.0000621900000000 ] - [ 0.0100827400000000, 0.0011579500000000, 0.0002642500000000 ] - [ 0.0104027700000000, 0.0000753900000000, 0.0001332900000000 ] - [ 0.0097912500000000, 0.0013222200000000, 0.0001163300000000 ] - [ 0.0101505100000000, -0.0000641800000000, 0.0000320000000000 ] - [ 0.0102681000000000, -0.0000913300000000, 0.0001254800000000 ] - [ 0.0099582300000000, 0.0000924400000000, 0.0001511800000000 ] - [ 0.0103146000000000, 0.0000823800000000, 0.0001552000000000 ] - [ 0.0099062200000000, -0.0000861500000000, 0.0001521600000000 ] - [ 0.0041127300000000, -0.0001439000000000, 0.0062173600000000 ] - [ 0.0044701200000000, 0.0001498300000000, 0.0056851400000000 ] - [ 0.0041750400000000, 0.0001224600000000, 0.0062495700000000 ] - [ 0.0044105800000000, -0.0001459200000000, 0.0057203000000000 ] - [ 0.0043165700000000, -0.0000823000000000, 0.0060387500000000 ] - [ 0.0043184200000000, 0.0001103200000000, 0.0056834700000000 ] - [ 0.0042998700000000, 0.0000116400000000, 0.0062211500000000 ] - [ 0.0043058500000000, -0.0000899200000000, 0.0056309900000000 ] - [ -0.0042697700000000, -0.0000314700000000, -0.0058334100000000 ] - [ -0.0042661900000000, -0.0000635800000000, -0.0061598900000000 ] - [ -0.0040956400000000, 0.0000636200000000, -0.0057129200000000 ] - [ -0.0044271500000000, -0.0000441600000000, -0.0062715700000000 ] - [ -0.0043197800000000, 0.0001041400000000, -0.0058348600000000 ] - [ -0.0041635000000000, 0.0000161200000000, -0.0062932500000000 ] - [ -0.0042502100000000, -0.0000065600000000, -0.0057861700000000 ] - [ -0.0042297300000000, -0.0000368300000000, -0.0064254000000000 ] - [ 0.0133742500000000, -0.0077780300000000, 0.0178509800000000 ] - [ 0.0122282400000000, -0.0000246100000000, 0.0160091800000000 ] - [ 0.0136896100000000, 0.0001515900000000, 0.0179223400000000 ] - [ 0.0117540900000000, 0.0000353400000000, 0.0161433500000000 ] - [ 0.0134592400000000, -0.0000028600000000, 0.0178146300000000 ] - [ 0.0121824400000000, -0.0000056400000000, 0.0158527800000000 ] - [ 0.0138561400000000, 0.0000048100000000, 0.0174991900000000 ] - [ 0.0117564800000000, 0.0000000400000000, 0.0162500100000000 ] - [ -0.0116800700000000, 0.0000081700000000, -0.0157276200000000 ] - [ -0.0135598300000000, 0.0000278200000000, -0.0174356200000000 ] - [ -0.0119205100000000, 0.0000191300000000, -0.0156504300000000 ] - [ -0.0135925200000000, -0.0000351000000000, -0.0174456700000000 ] - [ -0.0117800300000000, -0.0000268800000000, -0.0154778100000000 ] - [ -0.0139998200000000, 0.0005190100000000, -0.0177883700000000 ] - [ -0.0119506000000000, -0.0000331800000000, -0.0156040100000000 ] - [ -0.0129618600000000, 0.0005176200000000, -0.0177824700000000 ] - [ 0.0324756600000000, -0.0000016000000000, 0.0208782900000000 ] - [ 0.0342320200000000, 0.0000228700000000, 0.0197986300000000 ] - [ 0.0330151400000000, 0.0000149300000000, 0.0209745900000000 ] - [ 0.0336087200000000, 0.0000071200000000, 0.0197195400000000 ] - [ 0.0322528400000000, -0.0005962600000000, 0.0207984500000000 ] - [ 0.0341820800000000, 0.0000112100000000, 0.0199336900000000 ] - [ 0.0325703700000000, 0.0001336000000000, 0.0208529700000000 ] - [ 0.0337504000000000, 0.0000294600000000, 0.0198192000000000 ] - [ -0.0345875900000000, 0.0000696000000000, -0.0196922800000000 ] - [ -0.0327501300000000, -0.0000307400000000, -0.0208443500000000 ] - [ -0.0343589300000000, -0.0000333600000000, -0.0197698100000000 ] - [ -0.0325783200000000, 0.0000755100000000, -0.0206582500000000 ] - [ -0.0343279800000000, 0.0000503600000000, -0.0197238800000000 ] - [ -0.0330223800000000, -0.0000629700000000, -0.0207292900000000 ] - [ -0.0341404000000000, 0.0000189700000000, -0.0195214900000000 ] - [ -0.0330196400000000, 0.0000244400000000, -0.0208086800000000 ] - [ 0.0401950700000000, 0.0125596000000000, 0.0197071500000000 ] - [ 0.0399997600000000, 0.0119009400000000, 0.0208102900000000 ] - [ 0.0406415200000000, 0.0127712400000000, 0.0196718500000000 ] - [ 0.0395193500000000, 0.0116391500000000, 0.0208322400000000 ] - [ 0.0405361600000000, 0.0127410600000000, 0.0198131400000000 ] - [ 0.0399983200000000, 0.0118896600000000, 0.0208790600000000 ] - [ 0.0401495500000000, 0.0130316400000000, 0.0170751700000000 ] - [ 0.0395125200000000, 0.0115853300000000, 0.0208063700000000 ] - [ -0.0389682200000000, 0.0120750200000000, -0.0214539600000000 ] - [ -0.0401651200000000, 0.0127568300000000, -0.0198110300000000 ] - [ -0.0396301700000000, 0.0117145600000000, -0.0210349100000000 ] - [ -0.0402750900000000, 0.0126120600000000, -0.0197528100000000 ] - [ -0.0397592700000000, 0.0116895100000000, -0.0210239800000000 ] - [ -0.0401204900000000, 0.0125896700000000, -0.0198505800000000 ] - [ -0.0397050100000000, 0.0117023600000000, -0.0210264100000000 ] - [ -0.0401083300000000, 0.0125839100000000, -0.0197933200000000 ] - [ -0.0403031800000000, -0.0112042600000000, -0.0206539000000000 ] - [ -0.0401248500000000, -0.0126544300000000, -0.0198056900000000 ] - [ -0.0394650600000000, -0.0116057700000000, -0.0211626000000000 ] - [ -0.0402182800000000, -0.0126898700000000, -0.0197646800000000 ] - [ -0.0396673800000000, -0.0118531400000000, -0.0210459300000000 ] - [ -0.0400401400000000, -0.0125434900000000, -0.0198781600000000 ] - [ -0.0396488100000000, -0.0117726900000000, -0.0211123900000000 ] - [ -0.0401834200000000, -0.0125859700000000, -0.0198170300000000 ] - [ 0.0406655900000000, -0.0128073900000000, 0.0196795100000000 ] - [ 0.0395586000000000, -0.0116431100000000, 0.0208345700000000 ] - [ 0.0402211100000000, -0.0125572500000000, 0.0196803100000000 ] - [ 0.0400049300000000, -0.0119332100000000, 0.0208136100000000 ] - [ 0.0413691200000000, -0.0126162100000000, 0.0222159800000000 ] - [ 0.0395086400000000, -0.0117154500000000, 0.0208176100000000 ] - [ 0.0402492300000000, -0.0126833900000000, 0.0194593100000000 ] - [ 0.0400608600000000, -0.0118347600000000, 0.0207955700000000 ]- atom: 49 displacement: [ -0.0034008334274911, 0.0000000000000000, 0.0094039529985246 ] forces: - [ 0.0779250800000000, 0.0003069800000000, 0.0370074100000000 ] - [ 0.0785117600000000, -0.0000121300000000, 0.0378858800000000 ] - [ 0.0779250800000000, -0.0003069800000000, 0.0370074100000000 ] - [ 0.0785117600000000, 0.0000121300000000, 0.0378858800000000 ] - [ 0.0779436900000000, -0.0000499800000000, 0.0369400600000000 ] - [ 0.0787230600000000, -0.0000809400000000, 0.0379179600000000 ] - [ 0.0779436900000000, 0.0000499800000000, 0.0369400600000000 ] - [ 0.0787230600000000, 0.0000809400000000, 0.0379179600000000 ] - [ -0.0790646900000000, 0.0000000000000000, -0.0385396500000000 ] - [ -0.0790056000000000, 0.0000000000000000, -0.0379748600000000 ] - [ -0.0792860100000000, 0.0000000000000000, -0.0388377300000000 ] - [ -0.0788657100000000, 0.0000000000000000, -0.0375768100000000 ] - [ -0.0796710700000000, 0.0000000000000000, 0.0079188500000000 ] - [ -0.0790613500000000, 0.0000000000000000, -0.0374774300000000 ] - [ -0.0791947100000000, 0.0000000000000000, -0.0384438200000000 ] - [ -0.0789564200000000, 0.0000000000000000, -0.0379426700000000 ] - [ -0.0094144500000000, 0.0000000000000000, 0.0002972500000000 ] - [ -0.0109603000000000, 0.0000000000000000, 0.0001117900000000 ] - [ -0.0100768600000000, 0.0000000000000000, 0.0003174900000000 ] - [ -0.0103260000000000, 0.0000000000000000, 0.0000921400000000 ] - [ -0.0104634200000000, 0.0000000000000000, 0.0006864500000000 ] - [ -0.0132335700000000, 0.0000000000000000, 0.0017904000000000 ] - [ -0.0097911800000000, 0.0000000000000000, 0.0003857600000000 ] - [ -0.0106079800000000, 0.0000000000000000, 0.0002690400000000 ] - [ 0.0105503000000000, 0.0006688100000000, 0.0007302900000000 ] - [ 0.0096414300000000, 0.0000610800000000, 0.0005262600000000 ] - [ 0.0105503000000000, -0.0006688100000000, 0.0007302900000000 ] - [ 0.0096414300000000, -0.0000610800000000, 0.0005262600000000 ] - [ 0.0103232500000000, 0.0000735900000000, 0.0004180700000000 ] - [ 0.0098074300000000, -0.0000774400000000, 0.0004317200000000 ] - [ 0.0103232500000000, -0.0000735900000000, 0.0004180700000000 ] - [ 0.0098074300000000, 0.0000774400000000, 0.0004317200000000 ] - [ 0.0043270500000000, 0.0002105200000000, 0.0062958900000000 ] - [ 0.0045000600000000, -0.0001140900000000, 0.0049154100000000 ] - [ 0.0043270500000000, -0.0002105200000000, 0.0062958900000000 ] - [ 0.0045000600000000, 0.0001140900000000, 0.0049154100000000 ] - [ 0.0042594200000000, -0.0003189800000000, 0.0063475400000000 ] - [ 0.0045858300000000, 0.0000889600000000, 0.0049768000000000 ] - [ 0.0042594200000000, 0.0003189800000000, 0.0063475400000000 ] - [ 0.0045858300000000, -0.0000889600000000, 0.0049768000000000 ] - [ -0.0040027400000000, 0.0000000000000000, -0.0055020600000000 ] - [ -0.0037421700000000, 0.0000000000000000, -0.0060834000000000 ] - [ -0.0042730700000000, 0.0000000000000000, -0.0054673000000000 ] - [ -0.0040117900000000, 0.0000000000000000, -0.0070755200000000 ] - [ -0.0043959300000000, 0.0000000000000000, -0.0056877300000000 ] - [ -0.0037145800000000, 0.0000000000000000, -0.0072608000000000 ] - [ -0.0041752000000000, 0.0000000000000000, -0.0055232700000000 ] - [ -0.0040849000000000, 0.0000000000000000, -0.0070840100000000 ] - [ 0.0189955700000000, 0.0000000000000000, -0.0367501000000000 ] - [ 0.0108823300000000, 0.0000000000000000, 0.0147522100000000 ] - [ 0.0148701500000000, 0.0000000000000000, 0.0200957600000000 ] - [ 0.0109540600000000, 0.0000000000000000, 0.0150614800000000 ] - [ 0.0150649900000000, 0.0000000000000000, 0.0198200200000000 ] - [ 0.0109724000000000, 0.0000000000000000, 0.0151814500000000 ] - [ 0.0148301200000000, 0.0000000000000000, 0.0202231500000000 ] - [ 0.0111028600000000, 0.0000000000000000, 0.0146123900000000 ] - [ -0.0104391800000000, 0.0000109000000000, -0.0137549100000000 ] - [ -0.0146067500000000, -0.0000096100000000, -0.0184054300000000 ] - [ -0.0104391800000000, -0.0000109000000000, -0.0137549100000000 ] - [ -0.0146067500000000, 0.0000096100000000, -0.0184054300000000 ] - [ -0.0104948300000000, -0.0000670200000000, -0.0136617400000000 ] - [ -0.0148218600000000, 0.0002115500000000, -0.0180738400000000 ] - [ -0.0104948300000000, 0.0000670200000000, -0.0136617400000000 ] - [ -0.0148218600000000, -0.0002115500000000, -0.0180738400000000 ] - [ 0.0308646800000000, 0.0000000000000000, 0.0222405900000000 ] - [ 0.0344936300000000, 0.0000000000000000, 0.0191719100000000 ] - [ 0.0304030600000000, 0.0000000000000000, 0.0221778200000000 ] - [ 0.0351011500000000, 0.0000000000000000, 0.0191478400000000 ] - [ 0.0277405300000000, 0.0000000000000000, 0.0263586800000000 ] - [ 0.0347690000000000, 0.0000000000000000, 0.0190634300000000 ] - [ 0.0303935500000000, 0.0000000000000000, 0.0220254400000000 ] - [ 0.0346549200000000, 0.0000000000000000, 0.0190950500000000 ] - [ -0.0359032200000000, -0.0000422800000000, -0.0188160900000000 ] - [ -0.0323301500000000, -0.0002538600000000, -0.0214222200000000 ] - [ -0.0359032200000000, 0.0000422800000000, -0.0188160900000000 ] - [ -0.0323301500000000, 0.0002538600000000, -0.0214222200000000 ] - [ -0.0363100500000000, -0.0002469200000000, -0.0188450400000000 ] - [ -0.0322444700000000, -0.0000054400000000, -0.0214228400000000 ] - [ -0.0363100500000000, 0.0002469200000000, -0.0188450400000000 ] - [ -0.0322444700000000, 0.0000054400000000, -0.0214228400000000 ] - [ 0.0414362600000000, 0.0135940100000000, 0.0187179300000000 ] - [ 0.0395497000000000, 0.0111209700000000, 0.0213464600000000 ] - [ 0.0411336400000000, 0.0132945100000000, 0.0187661600000000 ] - [ 0.0397199500000000, 0.0113975700000000, 0.0214005100000000 ] - [ 0.0414329300000000, 0.0137208500000000, 0.0186606700000000 ] - [ 0.0397101900000000, 0.0113627300000000, 0.0213527500000000 ] - [ 0.0428544700000000, 0.0119175900000000, 0.0195665800000000 ] - [ 0.0397007700000000, 0.0111647700000000, 0.0212313500000000 ] - [ -0.0402976700000000, 0.0100153300000000, -0.0212129700000000 ] - [ -0.0397024200000000, 0.0126344200000000, -0.0193813000000000 ] - [ -0.0391609900000000, 0.0108633900000000, -0.0219094200000000 ] - [ -0.0397912100000000, 0.0129447400000000, -0.0193654800000000 ] - [ -0.0391033700000000, 0.0108807300000000, -0.0222019400000000 ] - [ -0.0401099100000000, 0.0131555500000000, -0.0194232500000000 ] - [ -0.0389944000000000, 0.0108964800000000, -0.0219507900000000 ] - [ -0.0401824400000000, 0.0130106500000000, -0.0194230700000000 ] - [ -0.0402976700000000, -0.0100153300000000, -0.0212129700000000 ] - [ -0.0397024200000000, -0.0126344200000000, -0.0193813000000000 ] - [ -0.0391609900000000, -0.0108633900000000, -0.0219094200000000 ] - [ -0.0397912100000000, -0.0129447400000000, -0.0193654800000000 ] - [ -0.0391033700000000, -0.0108807300000000, -0.0222019400000000 ] - [ -0.0401099100000000, -0.0131555500000000, -0.0194232500000000 ] - [ -0.0389944000000000, -0.0108964800000000, -0.0219507900000000 ] - [ -0.0401824400000000, -0.0130106500000000, -0.0194230700000000 ] - [ 0.0411336400000000, -0.0132945100000000, 0.0187661600000000 ] - [ 0.0397199500000000, -0.0113975700000000, 0.0214005100000000 ] - [ 0.0414362600000000, -0.0135940100000000, 0.0187179300000000 ] - [ 0.0395497000000000, -0.0111209700000000, 0.0213464600000000 ] - [ 0.0428544700000000, -0.0119175900000000, 0.0195665800000000 ] - [ 0.0397007700000000, -0.0111647700000000, 0.0212313500000000 ] - [ 0.0414329300000000, -0.0137208500000000, 0.0186606700000000 ] - [ 0.0397101900000000, -0.0113627300000000, 0.0213527500000000 ]- atom: 49 displacement: [ 0.0034008334274911, 0.0000000000000000, -0.0094039529985246 ] forces: - [ 0.0761395000000000, -0.0001856200000000, 0.0388931700000000 ] - [ 0.0800978600000000, 0.0001914700000000, 0.0370113100000000 ] - [ 0.0761395000000000, 0.0001856200000000, 0.0388931700000000 ] - [ 0.0800978600000000, -0.0001914700000000, 0.0370113100000000 ] - [ 0.0761659200000000, 0.0000460100000000, 0.0387938200000000 ] - [ 0.0800579300000000, -0.0000880800000000, 0.0371303900000000 ] - [ 0.0761659200000000, -0.0000460100000000, 0.0387938200000000 ] - [ 0.0800579300000000, 0.0000880800000000, 0.0371303900000000 ] - [ -0.0807993300000000, 0.0000000000000000, -0.0365443700000000 ] - [ -0.0769510800000000, 0.0000000000000000, -0.0387343100000000 ] - [ -0.0808871400000000, 0.0000000000000000, -0.0368845200000000 ] - [ -0.0772510100000000, 0.0000000000000000, -0.0384667000000000 ] - [ -0.0817053300000000, 0.0000000000000000, -0.0863093700000000 ] - [ -0.0770083100000000, 0.0000000000000000, -0.0383532500000000 ] - [ -0.0808146000000000, 0.0000000000000000, -0.0368363400000000 ] - [ -0.0769720500000000, 0.0000000000000000, -0.0384457600000000 ] - [ -0.0097408700000000, 0.0000000000000000, 0.0000601000000000 ] - [ -0.0106485800000000, 0.0000000000000000, -0.0002267700000000 ] - [ -0.0099252000000000, 0.0000000000000000, 0.0001361100000000 ] - [ -0.0104168500000000, 0.0000000000000000, -0.0001704200000000 ] - [ -0.0105944400000000, 0.0000000000000000, 0.0001582700000000 ] - [ -0.0063593800000000, 0.0000000000000000, -0.0014401900000000 ] - [ -0.0101234900000000, 0.0000000000000000, 0.0000689100000000 ] - [ -0.0102655500000000, 0.0000000000000000, -0.0002276600000000 ] - [ 0.0102725100000000, -0.0009506600000000, 0.0002496100000000 ] - [ 0.0098279800000000, -0.0000355800000000, -0.0001488800000000 ] - [ 0.0102725100000000, 0.0009506600000000, 0.0002496100000000 ] - [ 0.0098279800000000, 0.0000355800000000, -0.0001488800000000 ] - [ 0.0101971400000000, 0.0000418000000000, 0.0002664800000000 ] - [ 0.0099542400000000, 0.0000070900000000, -0.0000400800000000 ] - [ 0.0101971400000000, -0.0000418000000000, 0.0002664800000000 ] - [ 0.0099542400000000, -0.0000070900000000, -0.0000400800000000 ] - [ 0.0042498100000000, 0.0000123600000000, 0.0065838700000000 ] - [ 0.0043573700000000, -0.0000496400000000, 0.0054712000000000 ] - [ 0.0042498100000000, -0.0000123600000000, 0.0065838700000000 ] - [ 0.0043573700000000, 0.0000496400000000, 0.0054712000000000 ] - [ 0.0044147900000000, -0.0001090200000000, 0.0063288200000000 ] - [ 0.0042403200000000, -0.0000017900000000, 0.0054560500000000 ] - [ 0.0044147900000000, 0.0001090200000000, 0.0063288200000000 ] - [ 0.0042403200000000, 0.0000017900000000, 0.0054560500000000 ] - [ -0.0042986500000000, 0.0000000000000000, -0.0053427700000000 ] - [ -0.0046863400000000, 0.0000000000000000, -0.0073430600000000 ] - [ -0.0043049700000000, 0.0000000000000000, -0.0055277000000000 ] - [ -0.0042173500000000, 0.0000000000000000, -0.0065296200000000 ] - [ -0.0044755100000000, 0.0000000000000000, -0.0058028300000000 ] - [ -0.0042643800000000, 0.0000000000000000, -0.0064918200000000 ] - [ -0.0042498900000000, 0.0000000000000000, -0.0054979000000000 ] - [ -0.0041895200000000, 0.0000000000000000, -0.0064813700000000 ] - [ 0.0108892000000000, 0.0000000000000000, 0.0794650600000000 ] - [ 0.0107515100000000, 0.0000000000000000, 0.0145013700000000 ] - [ 0.0150643400000000, 0.0000000000000000, 0.0192497000000000 ] - [ 0.0107314400000000, 0.0000000000000000, 0.0147707200000000 ] - [ 0.0151761500000000, 0.0000000000000000, 0.0189724700000000 ] - [ 0.0107821500000000, 0.0000000000000000, 0.0149254400000000 ] - [ 0.0151726600000000, 0.0000000000000000, 0.0192685300000000 ] - [ 0.0106716300000000, 0.0000000000000000, 0.0149127900000000 ] - [ -0.0104897500000000, 0.0000299600000000, -0.0140745600000000 ] - [ -0.0147203100000000, -0.0000154300000000, -0.0186969200000000 ] - [ -0.0104897500000000, -0.0000299600000000, -0.0140745600000000 ] - [ -0.0147203100000000, 0.0000154300000000, -0.0186969200000000 ] - [ -0.0102916200000000, 0.0000680600000000, -0.0143176800000000 ] - [ -0.0147034000000000, -0.0001878500000000, -0.0188513400000000 ] - [ -0.0102916200000000, -0.0000680600000000, -0.0143176800000000 ] - [ -0.0147034000000000, 0.0001878500000000, -0.0188513400000000 ] - [ 0.0319339700000000, 0.0000000000000000, 0.0215687800000000 ] - [ 0.0346899800000000, 0.0000000000000000, 0.0191775900000000 ] - [ 0.0316437700000000, 0.0000000000000000, 0.0215972100000000 ] - [ 0.0347557700000000, 0.0000000000000000, 0.0191805500000000 ] - [ 0.0335498700000000, 0.0000000000000000, 0.0170160100000000 ] - [ 0.0350357600000000, 0.0000000000000000, 0.0191999800000000 ] - [ 0.0314164200000000, 0.0000000000000000, 0.0217224400000000 ] - [ 0.0346714900000000, 0.0000000000000000, 0.0192102200000000 ] - [ -0.0354079100000000, -0.0000102100000000, -0.0189425300000000 ] - [ -0.0324027000000000, 0.0003182800000000, -0.0213488700000000 ] - [ -0.0354079100000000, 0.0000102100000000, -0.0189425300000000 ] - [ -0.0324027000000000, -0.0003182800000000, -0.0213488700000000 ] - [ -0.0352398900000000, 0.0002959300000000, -0.0185219900000000 ] - [ -0.0320234100000000, -0.0000377400000000, -0.0214112800000000 ] - [ -0.0352398900000000, -0.0002959300000000, -0.0185219900000000 ] - [ -0.0320234100000000, 0.0000377400000000, -0.0214112800000000 ] - [ 0.0411810900000000, 0.0135047000000000, 0.0181951100000000 ] - [ 0.0393845700000000, 0.0110317700000000, 0.0218641500000000 ] - [ 0.0412275900000000, 0.0134518500000000, 0.0181376900000000 ] - [ 0.0392042500000000, 0.0110518900000000, 0.0217677300000000 ] - [ 0.0412349500000000, 0.0134358500000000, 0.0181645400000000 ] - [ 0.0394581200000000, 0.0109682800000000, 0.0218757900000000 ] - [ 0.0397040500000000, 0.0156429800000000, 0.0171034000000000 ] - [ 0.0394401900000000, 0.0110125300000000, 0.0220791100000000 ] - [ -0.0375105100000000, 0.0117790000000000, -0.0233338700000000 ] - [ -0.0408566500000000, 0.0136305100000000, -0.0187598900000000 ] - [ -0.0386568100000000, 0.0109585200000000, -0.0225774300000000 ] - [ -0.0406382000000000, 0.0135481300000000, -0.0187771200000000 ] - [ -0.0385505000000000, 0.0108734400000000, -0.0221735100000000 ] - [ -0.0407215300000000, 0.0135403800000000, -0.0188407300000000 ] - [ -0.0386988100000000, 0.0109123300000000, -0.0224666200000000 ] - [ -0.0407913300000000, 0.0134733800000000, -0.0188417000000000 ] - [ -0.0375105100000000, -0.0117790000000000, -0.0233338700000000 ] - [ -0.0408566500000000, -0.0136305100000000, -0.0187598900000000 ] - [ -0.0386568100000000, -0.0109585200000000, -0.0225774300000000 ] - [ -0.0406382000000000, -0.0135481300000000, -0.0187771200000000 ] - [ -0.0385505000000000, -0.0108734400000000, -0.0221735100000000 ] - [ -0.0407215300000000, -0.0135403800000000, -0.0188407300000000 ] - [ -0.0386988100000000, -0.0109123300000000, -0.0224666200000000 ] - [ -0.0407913300000000, -0.0134733800000000, -0.0188417000000000 ] - [ 0.0412275900000000, -0.0134518500000000, 0.0181376900000000 ] - [ 0.0392042500000000, -0.0110518900000000, 0.0217677300000000 ] - [ 0.0411810900000000, -0.0135047000000000, 0.0181951100000000 ] - [ 0.0393845700000000, -0.0110317700000000, 0.0218641500000000 ] - [ 0.0397040500000000, -0.0156429800000000, 0.0171034000000000 ] - [ 0.0394401900000000, -0.0110125300000000, 0.0220791100000000 ] - [ 0.0412349500000000, -0.0134358500000000, 0.0181645400000000 ] - [ 0.0394581200000000, -0.0109682800000000, 0.0218757900000000 ]- atom: 65 displacement: [ 0.0099926434154828, 0.0000000000000000, -0.0003835069373668 ] forces: - [ 0.0786278800000000, -0.0002692000000000, 0.0382548400000000 ] - [ 0.0793116500000000, 0.0000666300000000, 0.0376363100000000 ] - [ 0.0786278800000000, 0.0002692000000000, 0.0382548400000000 ] - [ 0.0793116500000000, -0.0000666300000000, 0.0376363100000000 ] - [ 0.0790351200000000, -0.0000769200000000, 0.0376886600000000 ] - [ 0.0794911200000000, 0.0000048700000000, 0.0373101600000000 ] - [ 0.0790351200000000, 0.0000769200000000, 0.0376886600000000 ] - [ 0.0794911200000000, -0.0000048700000000, 0.0373101600000000 ] - [ -0.0474864800000000, 0.0000000000000000, -0.0636125900000000 ] - [ -0.0785149200000000, 0.0000000000000000, -0.0382978500000000 ] - [ -0.0784055500000000, 0.0000000000000000, -0.0378922300000000 ] - [ -0.0781248800000000, 0.0000000000000000, -0.0381561500000000 ] - [ -0.0783511500000000, 0.0000000000000000, -0.0377296900000000 ] - [ -0.0779526700000000, 0.0000000000000000, -0.0380598100000000 ] - [ -0.0782506200000000, 0.0000000000000000, -0.0379013100000000 ] - [ -0.0779144400000000, 0.0000000000000000, -0.0379697500000000 ] - [ -0.0099570300000000, 0.0000000000000000, -0.0002254500000000 ] - [ -0.0091101000000000, 0.0000000000000000, 0.0013095400000000 ] - [ -0.0100452200000000, 0.0000000000000000, -0.0002430900000000 ] - [ -0.0101074100000000, 0.0000000000000000, -0.0002484700000000 ] - [ -0.0100199200000000, 0.0000000000000000, 0.0000029500000000 ] - [ -0.0100649200000000, 0.0000000000000000, -0.0001836200000000 ] - [ -0.0100388500000000, 0.0000000000000000, -0.0002118400000000 ] - [ -0.0100595600000000, 0.0000000000000000, -0.0002423400000000 ] - [ 0.0101708500000000, 0.0000937000000000, 0.0000605300000000 ] - [ 0.0101843500000000, 0.0000087400000000, -0.0000927800000000 ] - [ 0.0101708500000000, -0.0000937000000000, 0.0000605300000000 ] - [ 0.0101843500000000, -0.0000087400000000, -0.0000927800000000 ] - [ 0.0103042200000000, 0.0000197000000000, -0.0000948300000000 ] - [ 0.0101319800000000, 0.0000621900000000, -0.0002015300000000 ] - [ 0.0103042200000000, -0.0000197000000000, -0.0000948300000000 ] - [ 0.0101319800000000, -0.0000621900000000, -0.0002015300000000 ] - [ 0.0044441700000000, 0.0012072000000000, 0.0062203500000000 ] - [ 0.0041819300000000, 0.0000532400000000, 0.0060873000000000 ] - [ 0.0044441700000000, -0.0012072000000000, 0.0062203500000000 ] - [ 0.0041819300000000, -0.0000532400000000, 0.0060873000000000 ] - [ 0.0042031900000000, -0.0000108600000000, 0.0061701700000000 ] - [ 0.0042252800000000, 0.0000051700000000, 0.0060636100000000 ] - [ 0.0042031900000000, 0.0000108600000000, 0.0061701700000000 ] - [ 0.0042252800000000, -0.0000051700000000, 0.0060636100000000 ] - [ -0.0041922900000000, 0.0000000000000000, -0.0059365800000000 ] - [ -0.0035643900000000, 0.0000000000000000, -0.0066354300000000 ] - [ -0.0043271600000000, 0.0000000000000000, -0.0057678000000000 ] - [ -0.0043608600000000, 0.0000000000000000, -0.0058996600000000 ] - [ -0.0043555900000000, 0.0000000000000000, -0.0057990800000000 ] - [ -0.0042470200000000, 0.0000000000000000, -0.0059642000000000 ] - [ -0.0043502700000000, 0.0000000000000000, -0.0057813800000000 ] - [ -0.0043196900000000, 0.0000000000000000, -0.0059266400000000 ] - [ 0.0127078700000000, 0.0000000000000000, 0.0163299100000000 ] - [ 0.0122489700000000, 0.0000000000000000, 0.0159584200000000 ] - [ 0.0127174900000000, 0.0000000000000000, 0.0164471400000000 ] - [ 0.0122187400000000, 0.0000000000000000, 0.0160167900000000 ] - [ 0.0133794600000000, 0.0000000000000000, 0.0140218700000000 ] - [ 0.0122640100000000, 0.0000000000000000, 0.0158207600000000 ] - [ 0.0127540300000000, 0.0000000000000000, 0.0164738800000000 ] - [ 0.0123698900000000, 0.0000000000000000, 0.0161562100000000 ] - [ -0.0126997800000000, -0.0000290300000000, -0.0168038100000000 ] - [ -0.0131467500000000, -0.0001340600000000, -0.0171564500000000 ] - [ -0.0126997800000000, 0.0000290300000000, -0.0168038100000000 ] - [ -0.0131467500000000, 0.0001340600000000, -0.0171564500000000 ] - [ -0.0127831900000000, -0.0001308100000000, -0.0172721100000000 ] - [ -0.0132070600000000, 0.0000028500000000, -0.0174766100000000 ] - [ -0.0127831900000000, 0.0001308100000000, -0.0172721100000000 ] - [ -0.0132070600000000, -0.0000028500000000, -0.0174766100000000 ] - [ -0.0095629200000000, 0.0000000000000000, 0.0492980900000000 ] - [ 0.0340221300000000, 0.0000000000000000, 0.0199612600000000 ] - [ 0.0338371700000000, 0.0000000000000000, 0.0200820200000000 ] - [ 0.0341991900000000, 0.0000000000000000, 0.0200325300000000 ] - [ 0.0336691800000000, 0.0000000000000000, 0.0201947300000000 ] - [ 0.0341182900000000, 0.0000000000000000, 0.0199319400000000 ] - [ 0.0336470400000000, 0.0000000000000000, 0.0202284500000000 ] - [ 0.0341085400000000, 0.0000000000000000, 0.0199024900000000 ] - [ -0.0328258200000000, -0.0000626000000000, -0.0204608000000000 ] - [ -0.0324001000000000, -0.0001348400000000, -0.0207986800000000 ] - [ -0.0328258200000000, 0.0000626000000000, -0.0204608000000000 ] - [ -0.0324001000000000, 0.0001348400000000, -0.0207986800000000 ] - [ -0.0329495400000000, 0.0000303500000000, -0.0202288800000000 ] - [ -0.0327233800000000, -0.0000146200000000, -0.0206047900000000 ] - [ -0.0329495400000000, -0.0000303500000000, -0.0202288800000000 ] - [ -0.0327233800000000, 0.0000146200000000, -0.0206047900000000 ] - [ 0.0396627700000000, 0.0123924300000000, 0.0205061600000000 ] - [ 0.0395072500000000, 0.0119375300000000, 0.0209766200000000 ] - [ 0.0425554700000000, 0.0093309000000000, 0.0194210400000000 ] - [ 0.0412050400000000, 0.0121512600000000, 0.0214443200000000 ] - [ 0.0397705800000000, 0.0122795700000000, 0.0205838400000000 ] - [ 0.0394934300000000, 0.0119314100000000, 0.0209748600000000 ] - [ 0.0397350300000000, 0.0122198700000000, 0.0205493700000000 ] - [ 0.0395182000000000, 0.0119402300000000, 0.0209953000000000 ] - [ -0.0396601700000000, 0.0128967900000000, -0.0204247300000000 ] - [ -0.0404620000000000, 0.0123526800000000, -0.0197612000000000 ] - [ -0.0405507900000000, 0.0120219100000000, -0.0201398200000000 ] - [ -0.0405995000000000, 0.0124340200000000, -0.0197344600000000 ] - [ -0.0404790300000000, 0.0121851100000000, -0.0200687000000000 ] - [ -0.0405468400000000, 0.0124273500000000, -0.0195720400000000 ] - [ -0.0403947400000000, 0.0122126100000000, -0.0200658500000000 ] - [ -0.0406198900000000, 0.0124607100000000, -0.0197273800000000 ] - [ -0.0396601700000000, -0.0128967900000000, -0.0204247300000000 ] - [ -0.0404620000000000, -0.0123526800000000, -0.0197612000000000 ] - [ -0.0405507900000000, -0.0120219100000000, -0.0201398200000000 ] - [ -0.0405995000000000, -0.0124340200000000, -0.0197344600000000 ] - [ -0.0404790300000000, -0.0121851100000000, -0.0200687000000000 ] - [ -0.0405468400000000, -0.0124273500000000, -0.0195720400000000 ] - [ -0.0403947400000000, -0.0122126100000000, -0.0200658500000000 ] - [ -0.0406198900000000, -0.0124607100000000, -0.0197273800000000 ] - [ 0.0425554700000000, -0.0093309000000000, 0.0194210400000000 ] - [ 0.0412050400000000, -0.0121512600000000, 0.0214443200000000 ] - [ 0.0396627700000000, -0.0123924300000000, 0.0205061600000000 ] - [ 0.0395072500000000, -0.0119375300000000, 0.0209766200000000 ] - [ 0.0397350300000000, -0.0122198700000000, 0.0205493700000000 ] - [ 0.0395182000000000, -0.0119402300000000, 0.0209953000000000 ] - [ 0.0397705800000000, -0.0122795700000000, 0.0205838400000000 ] - [ 0.0394934300000000, -0.0119314100000000, 0.0209748600000000 ]- atom: 65 displacement: [ -0.0099926434154828, 0.0000000000000000, 0.0003835069373668 ] forces: - [ 0.0780139500000000, 0.0002619000000000, 0.0375988200000000 ] - [ 0.0801077400000000, -0.0000546400000000, 0.0369966600000000 ] - [ 0.0780139500000000, -0.0002619000000000, 0.0375988200000000 ] - [ 0.0801077400000000, 0.0000546400000000, 0.0369966600000000 ] - [ 0.0776354400000000, 0.0000735000000000, 0.0381855200000000 ] - [ 0.0798121700000000, 0.0000265000000000, 0.0373288200000000 ] - [ 0.0776354400000000, -0.0000735000000000, 0.0381855200000000 ] - [ 0.0798121700000000, -0.0000265000000000, 0.0373288200000000 ] - [ -0.1113509900000000, 0.0000000000000000, -0.0102444000000000 ] - [ -0.0769697200000000, 0.0000000000000000, -0.0387089100000000 ] - [ -0.0792451900000000, 0.0000000000000000, -0.0372695200000000 ] - [ -0.0773643600000000, 0.0000000000000000, -0.0386720100000000 ] - [ -0.0794195800000000, 0.0000000000000000, -0.0372232300000000 ] - [ -0.0774267900000000, 0.0000000000000000, -0.0389070300000000 ] - [ -0.0794013400000000, 0.0000000000000000, -0.0372440800000000 ] - [ -0.0775738700000000, 0.0000000000000000, -0.0388884400000000 ] - [ -0.0102721500000000, 0.0000000000000000, 0.0000288100000000 ] - [ -0.0110144900000000, 0.0000000000000000, -0.0016400000000000 ] - [ -0.0101129900000000, 0.0000000000000000, 0.0000278300000000 ] - [ -0.0100856600000000, 0.0000000000000000, -0.0001297700000000 ] - [ -0.0102530400000000, 0.0000000000000000, -0.0002236600000000 ] - [ -0.0100137700000000, 0.0000000000000000, -0.0002416600000000 ] - [ -0.0101197300000000, 0.0000000000000000, 0.0000136300000000 ] - [ -0.0101414300000000, 0.0000000000000000, -0.0001626100000000 ] - [ 0.0101930500000000, -0.0001103600000000, 0.0000492600000000 ] - [ 0.0101065400000000, 0.0000185900000000, -0.0000197300000000 ] - [ 0.0101930500000000, 0.0001103600000000, 0.0000492600000000 ] - [ 0.0101065400000000, -0.0000185900000000, -0.0000197300000000 ] - [ 0.0101504300000000, -0.0000292900000000, 0.0002269200000000 ] - [ 0.0100703900000000, -0.0000532000000000, 0.0001189900000000 ] - [ 0.0101504300000000, 0.0000292900000000, 0.0002269200000000 ] - [ 0.0100703900000000, 0.0000532000000000, 0.0001189900000000 ] - [ 0.0040603100000000, -0.0012227500000000, 0.0059960100000000 ] - [ 0.0043075100000000, -0.0000517600000000, 0.0058980700000000 ] - [ 0.0040603100000000, 0.0012227500000000, 0.0059960100000000 ] - [ 0.0043075100000000, 0.0000517600000000, 0.0058980700000000 ] - [ 0.0043129100000000, 0.0000026800000000, 0.0060375800000000 ] - [ 0.0042321800000000, 0.0000251600000000, 0.0059012200000000 ] - [ 0.0043129100000000, -0.0000026800000000, 0.0060375800000000 ] - [ 0.0042321800000000, -0.0000251600000000, 0.0059012200000000 ] - [ -0.0044248900000000, 0.0000000000000000, -0.0058093300000000 ] - [ -0.0049807100000000, 0.0000000000000000, -0.0053436000000000 ] - [ -0.0042637700000000, 0.0000000000000000, -0.0059347300000000 ] - [ -0.0042747800000000, 0.0000000000000000, -0.0060497400000000 ] - [ -0.0042784400000000, 0.0000000000000000, -0.0059299600000000 ] - [ -0.0043373400000000, 0.0000000000000000, -0.0059651300000000 ] - [ -0.0042523600000000, 0.0000000000000000, -0.0059138700000000 ] - [ -0.0042836400000000, 0.0000000000000000, -0.0060579500000000 ] - [ 0.0132115100000000, 0.0000000000000000, 0.0174636700000000 ] - [ 0.0121255600000000, 0.0000000000000000, 0.0161510800000000 ] - [ 0.0133347400000000, 0.0000000000000000, 0.0174142100000000 ] - [ 0.0120616200000000, 0.0000000000000000, 0.0161762700000000 ] - [ 0.0126042800000000, 0.0000000000000000, 0.0199705500000000 ] - [ 0.0121226100000000, 0.0000000000000000, 0.0163492500000000 ] - [ 0.0132597800000000, 0.0000000000000000, 0.0173529700000000 ] - [ 0.0119401100000000, 0.0000000000000000, 0.0160343900000000 ] - [ -0.0119674100000000, 0.0000288900000000, -0.0163938200000000 ] - [ -0.0135062500000000, 0.0001302700000000, -0.0175763600000000 ] - [ -0.0119674100000000, -0.0000288900000000, -0.0163938200000000 ] - [ -0.0135062500000000, -0.0001302700000000, -0.0175763600000000 ] - [ -0.0119041700000000, 0.0001477400000000, -0.0159238100000000 ] - [ -0.0134440500000000, -0.0000112500000000, -0.0173106600000000 ] - [ -0.0119041700000000, -0.0001477400000000, -0.0159238100000000 ] - [ -0.0134440500000000, 0.0000112500000000, -0.0173106600000000 ] - [ 0.0774937200000000, 0.0000000000000000, -0.0099171100000000 ] - [ 0.0339495600000000, 0.0000000000000000, 0.0199704200000000 ] - [ 0.0330383700000000, 0.0000000000000000, 0.0206161300000000 ] - [ 0.0337935900000000, 0.0000000000000000, 0.0198603200000000 ] - [ 0.0332055200000000, 0.0000000000000000, 0.0204255100000000 ] - [ 0.0339101500000000, 0.0000000000000000, 0.0200465400000000 ] - [ 0.0331888800000000, 0.0000000000000000, 0.0204982100000000 ] - [ 0.0338997600000000, 0.0000000000000000, 0.0200109000000000 ] - [ -0.0340006100000000, 0.0000521600000000, -0.0198004900000000 ] - [ -0.0333449600000000, 0.0001400900000000, -0.0203944100000000 ] - [ -0.0340006100000000, -0.0000521600000000, -0.0198004900000000 ] - [ -0.0333449600000000, -0.0001400900000000, -0.0203944100000000 ] - [ -0.0338304800000000, -0.0000428000000000, -0.0200165000000000 ] - [ -0.0330587200000000, 0.0000232100000000, -0.0206401700000000 ] - [ -0.0338304800000000, 0.0000428000000000, -0.0200165000000000 ] - [ -0.0330587200000000, -0.0000232100000000, -0.0206401700000000 ] - [ 0.0403280500000000, 0.0123155500000000, 0.0198149000000000 ] - [ 0.0395978700000000, 0.0117820300000000, 0.0211912000000000 ] - [ 0.0374705100000000, 0.0153654000000000, 0.0208496200000000 ] - [ 0.0378458800000000, 0.0116092300000000, 0.0207959100000000 ] - [ 0.0402079800000000, 0.0124260400000000, 0.0197034600000000 ] - [ 0.0396054500000000, 0.0117890100000000, 0.0212201400000000 ] - [ 0.0403612800000000, 0.0124482000000000, 0.0197206400000000 ] - [ 0.0395080100000000, 0.0117916900000000, 0.0212507400000000 ] - [ -0.0404712300000000, 0.0111164800000000, -0.0205795500000000 ] - [ -0.0406026000000000, 0.0128651000000000, -0.0195383400000000 ] - [ -0.0395419100000000, 0.0120173000000000, -0.0208489500000000 ] - [ -0.0404877500000000, 0.0127850900000000, -0.0195726700000000 ] - [ -0.0396600000000000, 0.0118496100000000, -0.0209412600000000 ] - [ -0.0405360700000000, 0.0127685900000000, -0.0197587600000000 ] - [ -0.0397386200000000, 0.0118246200000000, -0.0209314600000000 ] - [ -0.0404721800000000, 0.0127468700000000, -0.0196045100000000 ] - [ -0.0404712300000000, -0.0111164800000000, -0.0205795500000000 ] - [ -0.0406026000000000, -0.0128651000000000, -0.0195383400000000 ] - [ -0.0395419100000000, -0.0120173000000000, -0.0208489500000000 ] - [ -0.0404877500000000, -0.0127850900000000, -0.0195726700000000 ] - [ -0.0396600000000000, -0.0118496100000000, -0.0209412600000000 ] - [ -0.0405360700000000, -0.0127685900000000, -0.0197587600000000 ] - [ -0.0397386200000000, -0.0118246200000000, -0.0209314600000000 ] - [ -0.0404721800000000, -0.0127468700000000, -0.0196045100000000 ] - [ 0.0374705100000000, -0.0153654000000000, 0.0208496200000000 ] - [ 0.0378458800000000, -0.0116092300000000, 0.0207959100000000 ] - [ 0.0403280500000000, -0.0123155500000000, 0.0198149000000000 ] - [ 0.0395978700000000, -0.0117820300000000, 0.0211912000000000 ] - [ 0.0403612800000000, -0.0124482000000000, 0.0197206400000000 ] - [ 0.0395080100000000, -0.0117916900000000, 0.0212507400000000 ] - [ 0.0402079800000000, -0.0124260400000000, 0.0197034600000000 ] - [ 0.0396054500000000, -0.0117890100000000, 0.0212201400000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0794975000000000, -0.0003955900000000, 0.0384571300000000 ] - [ 0.0777469300000000, -0.0000235100000000, 0.0378967200000000 ] - [ 0.0800060800000000, -0.0004535000000000, 0.0367641200000000 ] - [ 0.0775898100000000, 0.0000091400000000, 0.0383758900000000 ] - [ 0.0793897200000000, -0.0001026000000000, 0.0372961900000000 ] - [ 0.0781056900000000, 0.0000355500000000, 0.0385186800000000 ] - [ 0.0800348700000000, -0.0000028600000000, 0.0377531300000000 ] - [ 0.0773610000000000, 0.0000701300000000, 0.0377278200000000 ] - [ -0.0774615200000000, 0.0036218100000000, -0.0380507900000000 ] - [ -0.0798523800000000, 0.0006334200000000, -0.0376057900000000 ] - [ -0.0777332600000000, 0.0002330900000000, -0.0379216800000000 ] - [ -0.0795943900000000, -0.0000764000000000, -0.0376107900000000 ] - [ -0.0774529400000000, 0.0001590000000000, -0.0379525100000000 ] - [ -0.0798225800000000, 0.0000079800000000, -0.0376485000000000 ] - [ -0.0775677600000000, 0.0000350100000000, -0.0381636400000000 ] - [ -0.0792942600000000, 0.0000734700000000, -0.0375162700000000 ] - [ -0.0101347700000000, 0.0000028300000000, -0.0001604000000000 ] - [ -0.0101238300000000, 0.0002961400000000, -0.0000740800000000 ] - [ -0.0102888500000000, 0.0000869200000000, -0.0001956500000000 ] - [ -0.0099664900000000, -0.0002345100000000, -0.0000864000000000 ] - [ -0.0100517000000000, 0.0000781500000000, -0.0001870700000000 ] - [ -0.0102071700000000, -0.0000510900000000, -0.0000358400000000 ] - [ -0.0105243300000000, -0.0000893700000000, -0.0002352100000000 ] - [ -0.0097737200000000, 0.0000582400000000, -0.0001054400000000 ] - [ 0.0101050200000000, 0.0000525700000000, -0.0001289800000000 ] - [ 0.0101377100000000, -0.0001008900000000, 0.0001149900000000 ] - [ 0.0095124100000000, -0.0000195600000000, -0.0000445800000000 ] - [ 0.0107977900000000, 0.0000871000000000, 0.0001603100000000 ] - [ 0.0091314300000000, 0.0000015300000000, -0.0000602500000000 ] - [ 0.0111043700000000, -0.0000502900000000, 0.0000928600000000 ] - [ 0.0102337700000000, -0.0000544200000000, -0.0001580100000000 ] - [ 0.0100313600000000, 0.0000301500000000, 0.0001808100000000 ] - [ 0.0045716800000000, 0.0019027300000000, 0.0055482900000000 ] - [ 0.0041439600000000, -0.0000525200000000, 0.0065443800000000 ] - [ 0.0039358800000000, 0.0019913900000000, 0.0053560600000000 ] - [ 0.0043500500000000, 0.0000364800000000, 0.0065369400000000 ] - [ 0.0041076000000000, 0.0000782300000000, 0.0054371900000000 ] - [ 0.0044416400000000, -0.0001341300000000, 0.0067271700000000 ] - [ 0.0044007300000000, -0.0000551100000000, 0.0055267500000000 ] - [ 0.0041296700000000, 0.0001283700000000, 0.0065068100000000 ] - [ -0.0041426400000000, 0.0002219700000000, -0.0064715300000000 ] - [ -0.0044338900000000, -0.0001558400000000, -0.0054430500000000 ] - [ -0.0041931700000000, -0.0001736100000000, -0.0065667900000000 ] - [ -0.0043976500000000, 0.0000932000000000, -0.0053610300000000 ] - [ -0.0041105300000000, -0.0002011800000000, -0.0064716900000000 ] - [ -0.0044970100000000, 0.0002595700000000, -0.0054298700000000 ] - [ -0.0042334500000000, 0.0001831400000000, -0.0065254200000000 ] - [ -0.0043454900000000, -0.0002712500000000, -0.0052614900000000 ] - [ 0.0109030300000000, 0.0000020600000000, 0.0145083200000000 ] - [ 0.0145404900000000, 0.0000179400000000, 0.0189136900000000 ] - [ 0.0108421700000000, 0.0000154800000000, 0.0146397000000000 ] - [ 0.0147511500000000, 0.0000134000000000, 0.0187886700000000 ] - [ 0.0109215400000000, -0.0006137900000000, 0.0146221800000000 ] - [ 0.0145241500000000, 0.0000209100000000, 0.0188558600000000 ] - [ 0.0108304200000000, 0.0001505900000000, 0.0144830700000000 ] - [ 0.0146323100000000, 0.0000174400000000, 0.0189140700000000 ] - [ -0.0147058800000000, 0.0000019800000000, -0.0185271200000000 ] - [ -0.0108906100000000, 0.0000071400000000, -0.0155366200000000 ] - [ -0.0145788300000000, 0.0000245200000000, -0.0190281300000000 ] - [ -0.0108072300000000, 0.0000420700000000, -0.0141880300000000 ] - [ -0.0145462900000000, 0.0000399900000000, -0.0193583800000000 ] - [ -0.0108730000000000, -0.0000202600000000, -0.0145356800000000 ] - [ -0.0147336500000000, 0.0000186800000000, -0.0183020600000000 ] - [ -0.0108199000000000, -0.0000096200000000, -0.0151153300000000 ] - [ 0.0350967400000000, -0.0098470100000000, 0.0193029800000000 ] - [ 0.0318066300000000, 0.0000875500000000, 0.0213771700000000 ] - [ 0.0351951600000000, -0.0000073500000000, 0.0190922600000000 ] - [ 0.0318218000000000, -0.0000251700000000, 0.0214636800000000 ] - [ 0.0352157000000000, 0.0000727300000000, 0.0191906600000000 ] - [ 0.0317424000000000, -0.0000126100000000, 0.0213637000000000 ] - [ 0.0349601900000000, 0.0000467100000000, 0.0191682300000000 ] - [ 0.0319370400000000, 0.0000635400000000, 0.0215406100000000 ] - [ -0.0317425800000000, -0.0001739800000000, -0.0214971300000000 ] - [ -0.0352572000000000, -0.0000396700000000, -0.0190602600000000 ] - [ -0.0319590000000000, -0.0002009400000000, -0.0214898900000000 ] - [ -0.0345158800000000, -0.0000509000000000, -0.0191718900000000 ] - [ -0.0321276900000000, -0.0001036600000000, -0.0215244400000000 ] - [ -0.0347079700000000, 0.0000152000000000, -0.0190087500000000 ] - [ -0.0316830100000000, -0.0000826300000000, -0.0214798100000000 ] - [ -0.0351812600000000, -0.0000713000000000, -0.0191646500000000 ] - [ 0.0394962500000000, 0.0111241200000000, 0.0217923300000000 ] - [ 0.0405361100000000, 0.0132639100000000, 0.0189359600000000 ] - [ 0.0372644100000000, 0.0116316300000000, 0.0226962600000000 ] - [ 0.0410417900000000, 0.0128936200000000, 0.0190096800000000 ] - [ 0.0393894200000000, 0.0111988200000000, 0.0218658000000000 ] - [ 0.0405103200000000, 0.0130698100000000, 0.0188626500000000 ] - [ 0.0392848200000000, 0.0110762600000000, 0.0218062100000000 ] - [ 0.0406746700000000, 0.0133362900000000, 0.0189279900000000 ] - [ -0.0398234500000000, 0.0146179000000000, -0.0178855800000000 ] - [ -0.0392574600000000, 0.0110653900000000, -0.0217473000000000 ] - [ -0.0408519200000000, 0.0132743800000000, -0.0190344500000000 ] - [ -0.0394517200000000, 0.0112279300000000, -0.0217017500000000 ] - [ -0.0407372700000000, 0.0131170200000000, -0.0189174800000000 ] - [ -0.0392331100000000, 0.0113300800000000, -0.0216495400000000 ] - [ -0.0408319600000000, 0.0133695900000000, -0.0189042000000000 ] - [ -0.0392534900000000, 0.0109774900000000, -0.0217502800000000 ] - [ -0.0419408200000000, -0.0118497700000000, -0.0200008200000000 ] - [ -0.0393679100000000, -0.0113032000000000, -0.0216730700000000 ] - [ -0.0407598700000000, -0.0133703100000000, -0.0188188600000000 ] - [ -0.0392698300000000, -0.0110332000000000, -0.0217402800000000 ] - [ -0.0408511900000000, -0.0134138600000000, -0.0189319300000000 ] - [ -0.0391911500000000, -0.0110612800000000, -0.0217058400000000 ] - [ -0.0407554700000000, -0.0130885000000000, -0.0189548100000000 ] - [ -0.0392037400000000, -0.0113400200000000, -0.0216880700000000 ] - [ 0.0413186600000000, -0.0106125500000000, 0.0208401700000000 ] - [ 0.0403486500000000, -0.0136172200000000, 0.0189267700000000 ] - [ 0.0391882200000000, -0.0111852200000000, 0.0218380200000000 ] - [ 0.0407018400000000, -0.0131018700000000, 0.0189341400000000 ] - [ 0.0393120400000000, -0.0111206400000000, 0.0218015000000000 ] - [ 0.0406971300000000, -0.0132476800000000, 0.0189028800000000 ] - [ 0.0393083800000000, -0.0112291800000000, 0.0217657700000000 ] - [ 0.0404538500000000, -0.0131678800000000, 0.0189119600000000 ]- atom: 65 displacement: [ -0.0034008334274911, 0.0000000000000000, 0.0094039529985246 ] forces: - [ 0.0776105900000000, -0.0003782400000000, 0.0376518900000000 ] - [ 0.0793502900000000, 0.0000165700000000, 0.0379127900000000 ] - [ 0.0776105900000000, 0.0003782400000000, 0.0376518900000000 ] - [ 0.0793502900000000, -0.0000165700000000, 0.0379127900000000 ] - [ 0.0775192000000000, 0.0001381200000000, 0.0370695800000000 ] - [ 0.0794721400000000, -0.0000589100000000, 0.0383814000000000 ] - [ 0.0775192000000000, -0.0001381200000000, 0.0370695800000000 ] - [ 0.0794721400000000, 0.0000589100000000, 0.0383814000000000 ] - [ -0.1168499400000000, 0.0000000000000000, -0.0023302600000000 ] - [ -0.0778782200000000, 0.0000000000000000, -0.0377652600000000 ] - [ -0.0800930500000000, 0.0000000000000000, -0.0383129700000000 ] - [ -0.0782280300000000, 0.0000000000000000, -0.0376962400000000 ] - [ -0.0803230100000000, 0.0000000000000000, -0.0386207100000000 ] - [ -0.0781834900000000, 0.0000000000000000, -0.0375405600000000 ] - [ -0.0798019500000000, 0.0000000000000000, -0.0381282000000000 ] - [ -0.0782239800000000, 0.0000000000000000, -0.0375791600000000 ] - [ -0.0095375800000000, 0.0000000000000000, 0.0002487300000000 ] - [ -0.0089524800000000, 0.0000000000000000, 0.0039704500000000 ] - [ -0.0095046000000000, 0.0000000000000000, 0.0003140900000000 ] - [ -0.0108738400000000, 0.0000000000000000, -0.0000027400000000 ] - [ -0.0103061300000000, 0.0000000000000000, 0.0001948200000000 ] - [ -0.0100601100000000, 0.0000000000000000, 0.0001180200000000 ] - [ -0.0096408100000000, 0.0000000000000000, 0.0001055000000000 ] - [ -0.0107354100000000, 0.0000000000000000, -0.0000002800000000 ] - [ 0.0108527700000000, -0.0001946900000000, 0.0003506100000000 ] - [ 0.0093743600000000, 0.0000121700000000, 0.0001415800000000 ] - [ 0.0108527700000000, 0.0001946900000000, 0.0003506100000000 ] - [ 0.0093743600000000, -0.0000121700000000, 0.0001415800000000 ] - [ 0.0102264200000000, 0.0000811600000000, 0.0004103700000000 ] - [ 0.0099774300000000, 0.0000166900000000, 0.0003090200000000 ] - [ 0.0102264200000000, -0.0000811600000000, 0.0004103700000000 ] - [ 0.0099774300000000, -0.0000166900000000, 0.0003090200000000 ] - [ 0.0041257100000000, -0.0007391300000000, 0.0070863200000000 ] - [ 0.0045250900000000, 0.0000080300000000, 0.0047085800000000 ] - [ 0.0041257100000000, 0.0007391300000000, 0.0070863200000000 ] - [ 0.0045250900000000, -0.0000080300000000, 0.0047085800000000 ] - [ 0.0041808900000000, -0.0002336600000000, 0.0067878500000000 ] - [ 0.0045472800000000, 0.0000448900000000, 0.0047396700000000 ] - [ 0.0041808900000000, 0.0002336600000000, 0.0067878500000000 ] - [ 0.0045472800000000, -0.0000448900000000, 0.0047396700000000 ] - [ -0.0047340600000000, 0.0000000000000000, -0.0049686000000000 ] - [ -0.0051222800000000, 0.0000000000000000, -0.0065267900000000 ] - [ -0.0043799700000000, 0.0000000000000000, -0.0049969200000000 ] - [ -0.0040736900000000, 0.0000000000000000, -0.0072859500000000 ] - [ -0.0044456500000000, 0.0000000000000000, -0.0053418600000000 ] - [ -0.0040790400000000, 0.0000000000000000, -0.0073609800000000 ] - [ -0.0042543200000000, 0.0000000000000000, -0.0050925000000000 ] - [ -0.0041474600000000, 0.0000000000000000, -0.0071902600000000 ] - [ 0.0159223300000000, 0.0000000000000000, 0.0215877400000000 ] - [ 0.0099737700000000, 0.0000000000000000, 0.0134815000000000 ] - [ 0.0161863800000000, 0.0000000000000000, 0.0208327200000000 ] - [ 0.0096764800000000, 0.0000000000000000, 0.0134901100000000 ] - [ 0.0143666000000000, 0.0000000000000000, 0.0254093800000000 ] - [ 0.0099928500000000, 0.0000000000000000, 0.0136151400000000 ] - [ 0.0163340500000000, 0.0000000000000000, 0.0209009200000000 ] - [ 0.0097019300000000, 0.0000000000000000, 0.0136557300000000 ] - [ -0.0096959300000000, 0.0000678100000000, -0.0126366300000000 ] - [ -0.0157767300000000, -0.0000139100000000, -0.0203948400000000 ] - [ -0.0096959300000000, -0.0000678100000000, -0.0126366300000000 ] - [ -0.0157767300000000, 0.0000139100000000, -0.0203948400000000 ] - [ -0.0096084200000000, -0.0000576400000000, -0.0131843600000000 ] - [ -0.0158493900000000, 0.0000118100000000, -0.0199985400000000 ] - [ -0.0096084200000000, 0.0000576400000000, -0.0131843600000000 ] - [ -0.0158493900000000, -0.0000118100000000, -0.0199985400000000 ] - [ 0.0723012300000000, 0.0000000000000000, -0.0262299800000000 ] - [ 0.0361229200000000, 0.0000000000000000, 0.0184578700000000 ] - [ 0.0302063400000000, 0.0000000000000000, 0.0227236000000000 ] - [ 0.0357845500000000, 0.0000000000000000, 0.0184571300000000 ] - [ 0.0297469300000000, 0.0000000000000000, 0.0226930800000000 ] - [ 0.0361225100000000, 0.0000000000000000, 0.0183855600000000 ] - [ 0.0303051900000000, 0.0000000000000000, 0.0227568700000000 ] - [ 0.0357166500000000, 0.0000000000000000, 0.0183420100000000 ] - [ -0.0367089000000000, -0.0000214800000000, -0.0181967400000000 ] - [ -0.0313988100000000, 0.0000658400000000, -0.0222042000000000 ] - [ -0.0367089000000000, 0.0000214800000000, -0.0181967400000000 ] - [ -0.0313988100000000, -0.0000658400000000, -0.0222042000000000 ] - [ -0.0370409000000000, 0.0000717900000000, -0.0182145300000000 ] - [ -0.0307207000000000, -0.0000715900000000, -0.0223440000000000 ] - [ -0.0370409000000000, -0.0000717900000000, -0.0182145300000000 ] - [ -0.0307207000000000, 0.0000715900000000, -0.0223440000000000 ] - [ 0.0412083600000000, 0.0138847500000000, 0.0179634700000000 ] - [ 0.0394554000000000, 0.0108037000000000, 0.0222615100000000 ] - [ 0.0393934500000000, 0.0159280800000000, 0.0178248800000000 ] - [ 0.0382438500000000, 0.0101170600000000, 0.0220305400000000 ] - [ 0.0412356200000000, 0.0140008000000000, 0.0180106600000000 ] - [ 0.0395624900000000, 0.0107635800000000, 0.0222535000000000 ] - [ 0.0415193500000000, 0.0142983700000000, 0.0179680700000000 ] - [ 0.0391708700000000, 0.0105671500000000, 0.0222477000000000 ] - [ -0.0373532400000000, 0.0124150300000000, -0.0204272700000000 ] - [ -0.0408266900000000, 0.0138384200000000, -0.0184047000000000 ] - [ -0.0387330700000000, 0.0103800000000000, -0.0226255700000000 ] - [ -0.0407906900000000, 0.0137430700000000, -0.0184518500000000 ] - [ -0.0385886500000000, 0.0100658000000000, -0.0227942400000000 ] - [ -0.0409398900000000, 0.0139604900000000, -0.0184610400000000 ] - [ -0.0385185100000000, 0.0102662400000000, -0.0226916800000000 ] - [ -0.0410168900000000, 0.0139282600000000, -0.0184651900000000 ] - [ -0.0373532400000000, -0.0124150300000000, -0.0204272700000000 ] - [ -0.0408266900000000, -0.0138384200000000, -0.0184047000000000 ] - [ -0.0387330700000000, -0.0103800000000000, -0.0226255700000000 ] - [ -0.0407906900000000, -0.0137430700000000, -0.0184518500000000 ] - [ -0.0385886500000000, -0.0100658000000000, -0.0227942400000000 ] - [ -0.0409398900000000, -0.0139604900000000, -0.0184610400000000 ] - [ -0.0385185100000000, -0.0102662400000000, -0.0226916800000000 ] - [ -0.0410168900000000, -0.0139282600000000, -0.0184651900000000 ] - [ 0.0393934500000000, -0.0159280800000000, 0.0178248800000000 ] - [ 0.0382438500000000, -0.0101170600000000, 0.0220305400000000 ] - [ 0.0412083600000000, -0.0138847500000000, 0.0179634700000000 ] - [ 0.0394554000000000, -0.0108037000000000, 0.0222615100000000 ] - [ 0.0415193500000000, -0.0142983700000000, 0.0179680700000000 ] - [ 0.0391708700000000, -0.0105671500000000, 0.0222477000000000 ] - [ 0.0412356200000000, -0.0140008000000000, 0.0180106600000000 ] - [ 0.0395624900000000, -0.0107635800000000, 0.0222535000000000 ]- atom: 65 displacement: [ 0.0034008334274911, 0.0000000000000000, -0.0094039529985246 ] forces: - [ 0.0781094600000000, 0.0004193900000000, 0.0374825900000000 ] - [ 0.0782950400000000, 0.0000287200000000, 0.0375226400000000 ] - [ 0.0781094600000000, -0.0004193900000000, 0.0374825900000000 ] - [ 0.0782950400000000, -0.0000287200000000, 0.0375226400000000 ] - [ 0.0779522000000000, -0.0002093500000000, 0.0378326000000000 ] - [ 0.0783946700000000, 0.0000322300000000, 0.0373146800000000 ] - [ 0.0779522000000000, 0.0002093500000000, 0.0378326000000000 ] - [ 0.0783946700000000, -0.0000322300000000, 0.0373146800000000 ] - [ -0.0436788900000000, 0.0000000000000000, -0.0722678300000000 ] - [ -0.0797184100000000, 0.0000000000000000, -0.0379391500000000 ] - [ -0.0783622400000000, 0.0000000000000000, -0.0377747800000000 ] - [ -0.0796218400000000, 0.0000000000000000, -0.0381705600000000 ] - [ -0.0784942200000000, 0.0000000000000000, -0.0376938300000000 ] - [ -0.0793865900000000, 0.0000000000000000, -0.0382001700000000 ] - [ -0.0781608100000000, 0.0000000000000000, -0.0377925500000000 ] - [ -0.0795754200000000, 0.0000000000000000, -0.0382776000000000 ] - [ -0.0101782800000000, 0.0000000000000000, 0.0001917600000000 ] - [ -0.0119774700000000, 0.0000000000000000, -0.0038798900000000 ] - [ -0.0101566300000000, 0.0000000000000000, 0.0001950900000000 ] - [ -0.0101880000000000, 0.0000000000000000, 0.0000865200000000 ] - [ -0.0099701000000000, 0.0000000000000000, 0.0002708600000000 ] - [ -0.0103619700000000, 0.0000000000000000, 0.0001422700000000 ] - [ -0.0100256400000000, 0.0000000000000000, 0.0001393400000000 ] - [ -0.0103141700000000, 0.0000000000000000, 0.0000716200000000 ] - [ 0.0097200200000000, 0.0000377900000000, 0.0002372000000000 ] - [ 0.0103829600000000, 0.0000120800000000, 0.0003769600000000 ] - [ 0.0097200200000000, -0.0000377900000000, 0.0002372000000000 ] - [ 0.0103829600000000, -0.0000120800000000, 0.0003769600000000 ] - [ 0.0096683700000000, -0.0000767900000000, 0.0002343300000000 ] - [ 0.0104632900000000, 0.0000149700000000, 0.0003142400000000 ] - [ 0.0096683700000000, 0.0000767900000000, 0.0002343300000000 ] - [ 0.0104632900000000, -0.0000149700000000, 0.0003142400000000 ] - [ 0.0044215000000000, 0.0007651100000000, 0.0053212100000000 ] - [ 0.0043628900000000, 0.0000359500000000, 0.0062191900000000 ] - [ 0.0044215000000000, -0.0007651100000000, 0.0053212100000000 ] - [ 0.0043628900000000, -0.0000359500000000, 0.0062191900000000 ] - [ 0.0042180200000000, -0.0000007900000000, 0.0054438200000000 ] - [ 0.0044934500000000, -0.0000163800000000, 0.0061323300000000 ] - [ 0.0042180200000000, 0.0000007900000000, 0.0054438200000000 ] - [ 0.0044934500000000, 0.0000163800000000, 0.0061323300000000 ] - [ -0.0036385900000000, 0.0000000000000000, -0.0064691500000000 ] - [ -0.0032775400000000, 0.0000000000000000, -0.0065291100000000 ] - [ -0.0039855100000000, 0.0000000000000000, -0.0064349200000000 ] - [ -0.0044044200000000, 0.0000000000000000, -0.0059006300000000 ] - [ -0.0039608000000000, 0.0000000000000000, -0.0064580100000000 ] - [ -0.0043231100000000, 0.0000000000000000, -0.0057446900000000 ] - [ -0.0039660400000000, 0.0000000000000000, -0.0064205500000000 ] - [ -0.0043997700000000, 0.0000000000000000, -0.0058734500000000 ] - [ 0.0117671000000000, 0.0000000000000000, 0.0157227000000000 ] - [ 0.0137740200000000, 0.0000000000000000, 0.0183674300000000 ] - [ 0.0117386600000000, 0.0000000000000000, 0.0159878200000000 ] - [ 0.0138931400000000, 0.0000000000000000, 0.0183731500000000 ] - [ 0.0134121400000000, 0.0000000000000000, 0.0113309500000000 ] - [ 0.0137393800000000, 0.0000000000000000, 0.0183309000000000 ] - [ 0.0115844200000000, 0.0000000000000000, 0.0161023700000000 ] - [ 0.0139340600000000, 0.0000000000000000, 0.0183288600000000 ] - [ -0.0132305300000000, -0.0000616500000000, -0.0170828900000000 ] - [ -0.0117976300000000, 0.0000184300000000, -0.0151226800000000 ] - [ -0.0132305300000000, 0.0000616500000000, -0.0170828900000000 ] - [ -0.0117976300000000, -0.0000184300000000, -0.0151226800000000 ] - [ -0.0131419500000000, 0.0000366500000000, -0.0170101600000000 ] - [ -0.0117749700000000, -0.0000161500000000, -0.0152306700000000 ] - [ -0.0131419500000000, -0.0000366500000000, -0.0170101600000000 ] - [ -0.0117749700000000, 0.0000161500000000, -0.0152306700000000 ] - [ -0.0064400900000000, 0.0000000000000000, 0.0670252600000000 ] - [ 0.0318399600000000, 0.0000000000000000, 0.0210949400000000 ] - [ 0.0337189300000000, 0.0000000000000000, 0.0196546800000000 ] - [ 0.0321013800000000, 0.0000000000000000, 0.0210259900000000 ] - [ 0.0338826400000000, 0.0000000000000000, 0.0197042900000000 ] - [ 0.0319369900000000, 0.0000000000000000, 0.0210757500000000 ] - [ 0.0336639700000000, 0.0000000000000000, 0.0198578900000000 ] - [ 0.0321238900000000, 0.0000000000000000, 0.0210381000000000 ] - [ -0.0328186100000000, 0.0000374600000000, -0.0205541800000000 ] - [ -0.0345458300000000, -0.0000887900000000, -0.0195327700000000 ] - [ -0.0328186100000000, -0.0000374600000000, -0.0205541800000000 ] - [ -0.0345458300000000, 0.0000887900000000, -0.0195327700000000 ] - [ -0.0331482300000000, -0.0000370700000000, -0.0205418500000000 ] - [ -0.0348954500000000, 0.0000307800000000, -0.0194166500000000 ] - [ -0.0331482300000000, 0.0000370700000000, -0.0205418500000000 ] - [ -0.0348954500000000, -0.0000307800000000, -0.0194166500000000 ] - [ 0.0405111800000000, 0.0119804700000000, 0.0207204900000000 ] - [ 0.0402599700000000, 0.0127019500000000, 0.0194278500000000 ] - [ 0.0424659600000000, 0.0099490700000000, 0.0209604800000000 ] - [ 0.0413814000000000, 0.0133153800000000, 0.0196062200000000 ] - [ 0.0404665100000000, 0.0118928200000000, 0.0207191800000000 ] - [ 0.0402522300000000, 0.0126596600000000, 0.0194558700000000 ] - [ 0.0403406200000000, 0.0118658700000000, 0.0207242800000000 ] - [ 0.0403905000000000, 0.0127830200000000, 0.0194348800000000 ] - [ -0.0416671300000000, 0.0106746800000000, -0.0223071500000000 ] - [ -0.0389972200000000, 0.0113624700000000, -0.0212088800000000 ] - [ -0.0402974400000000, 0.0126856000000000, -0.0200885500000000 ] - [ -0.0390022000000000, 0.0115487800000000, -0.0211343000000000 ] - [ -0.0402364900000000, 0.0127848500000000, -0.0200031000000000 ] - [ -0.0389910300000000, 0.0114412900000000, -0.0211346400000000 ] - [ -0.0403285300000000, 0.0125509700000000, -0.0201394800000000 ] - [ -0.0389491000000000, 0.0114808200000000, -0.0211189000000000 ] - [ -0.0416671300000000, -0.0106746800000000, -0.0223071500000000 ] - [ -0.0389972200000000, -0.0113624700000000, -0.0212088800000000 ] - [ -0.0402974400000000, -0.0126856000000000, -0.0200885500000000 ] - [ -0.0390022000000000, -0.0115487800000000, -0.0211343000000000 ] - [ -0.0402364900000000, -0.0127848500000000, -0.0200031000000000 ] - [ -0.0389910300000000, -0.0114412900000000, -0.0211346400000000 ] - [ -0.0403285300000000, -0.0125509700000000, -0.0201394800000000 ] - [ -0.0389491000000000, -0.0114808200000000, -0.0211189000000000 ] - [ 0.0424659600000000, -0.0099490700000000, 0.0209604800000000 ] - [ 0.0413814000000000, -0.0133153800000000, 0.0196062200000000 ] - [ 0.0405111800000000, -0.0119804700000000, 0.0207204900000000 ] - [ 0.0402599700000000, -0.0127019500000000, 0.0194278500000000 ] - [ 0.0403406200000000, -0.0118658700000000, 0.0207242800000000 ] - [ 0.0403905000000000, -0.0127830200000000, 0.0194348800000000 ] - [ 0.0404665100000000, -0.0118928200000000, 0.0207191800000000 ] - [ 0.0402522300000000, -0.0126596600000000, 0.0194558700000000 ]- atom: 81 displacement: [ 0.0099926434154828, 0.0000000000000000, -0.0003835069373668 ] forces: - [ 0.0776691800000000, 0.0003526600000000, 0.0373491000000000 ] - [ 0.0797244300000000, 0.0000126300000000, 0.0372896100000000 ] - [ 0.0774966300000000, 0.0000116600000000, 0.0383242400000000 ] - [ 0.0799198200000000, -0.0000750500000000, 0.0372344800000000 ] - [ 0.0773047100000000, 0.0001238100000000, 0.0386423700000000 ] - [ 0.0800056900000000, 0.0000962900000000, 0.0373601200000000 ] - [ 0.0774025800000000, -0.0000356000000000, 0.0383801400000000 ] - [ 0.0799627100000000, 0.0000133600000000, 0.0372821200000000 ] - [ -0.0802199100000000, -0.0002282600000000, -0.0373765200000000 ] - [ -0.0775511500000000, 0.0000041000000000, -0.0383366800000000 ] - [ -0.0571280100000000, -0.0245989900000000, -0.0295763700000000 ] - [ -0.0781729000000000, 0.0003182500000000, -0.0378729400000000 ] - [ -0.0797032000000000, 0.0000250500000000, -0.0372497700000000 ] - [ -0.0775711000000000, -0.0000223800000000, -0.0384642300000000 ] - [ -0.0797132000000000, 0.0000052700000000, -0.0371219200000000 ] - [ -0.0776752200000000, 0.0000337700000000, -0.0385456100000000 ] - [ -0.0100158200000000, 0.0000542500000000, 0.0000390200000000 ] - [ -0.0102854600000000, -0.0000216900000000, -0.0002316100000000 ] - [ -0.0090264500000000, 0.0009760100000000, -0.0011426600000000 ] - [ -0.0101716700000000, 0.0001004100000000, -0.0002830600000000 ] - [ -0.0100297600000000, -0.0000187800000000, 0.0000234100000000 ] - [ -0.0102421700000000, -0.0000136000000000, -0.0001786900000000 ] - [ -0.0100040400000000, 0.0000314400000000, 0.0000197700000000 ] - [ -0.0102479600000000, 0.0000120000000000, -0.0001832900000000 ] - [ 0.0102780400000000, 0.0000014900000000, 0.0001797900000000 ] - [ 0.0099570200000000, -0.0000081900000000, -0.0000466400000000 ] - [ 0.0102597300000000, -0.0000103000000000, 0.0001456000000000 ] - [ 0.0099831300000000, 0.0000012800000000, -0.0000496000000000 ] - [ 0.0105037700000000, 0.0007795200000000, 0.0010140700000000 ] - [ 0.0099434500000000, 0.0000313000000000, -0.0000184400000000 ] - [ 0.0102451600000000, -0.0001721100000000, 0.0002325000000000 ] - [ 0.0099809400000000, -0.0000435700000000, -0.0000087800000000 ] - [ 0.0072784800000000, 0.0021184300000000, 0.0049003700000000 ] - [ 0.0039983200000000, 0.0002194400000000, 0.0055810500000000 ] - [ 0.0043465100000000, -0.0001133600000000, 0.0061872900000000 ] - [ 0.0042714200000000, -0.0000978700000000, 0.0056887200000000 ] - [ 0.0042248000000000, 0.0000029100000000, 0.0063065400000000 ] - [ 0.0043276500000000, 0.0000101800000000, 0.0057238500000000 ] - [ 0.0042482500000000, -0.0000007600000000, 0.0062898000000000 ] - [ 0.0042851300000000, -0.0000113600000000, 0.0057038400000000 ] - [ -0.0042536700000000, 0.0000478400000000, -0.0057032300000000 ] - [ -0.0042960800000000, -0.0000222200000000, -0.0062562000000000 ] - [ -0.0041708600000000, 0.0003047500000000, -0.0053674300000000 ] - [ -0.0042835500000000, 0.0000287900000000, -0.0063751400000000 ] - [ -0.0042863400000000, -0.0000054500000000, -0.0056504300000000 ] - [ -0.0042849400000000, 0.0000113600000000, -0.0062819200000000 ] - [ -0.0043014600000000, 0.0000120000000000, -0.0056248700000000 ] - [ -0.0042541300000000, 0.0000097800000000, -0.0061074400000000 ] - [ 0.0139991900000000, -0.0000061800000000, 0.0180118900000000 ] - [ 0.0115114100000000, -0.0000110200000000, 0.0154236200000000 ] - [ 0.0139649200000000, -0.0000171000000000, 0.0179912400000000 ] - [ 0.0115227500000000, -0.0000097900000000, 0.0154748600000000 ] - [ 0.0139825800000000, 0.0001251100000000, 0.0180123600000000 ] - [ 0.0114828400000000, -0.0000139800000000, 0.0153430900000000 ] - [ 0.0133056800000000, -0.0004929700000000, 0.0193368600000000 ] - [ 0.0115818500000000, -0.0000172900000000, 0.0154368300000000 ] - [ -0.0105215600000000, -0.0006497700000000, -0.0166268600000000 ] - [ -0.0139666700000000, -0.0000142800000000, -0.0179059400000000 ] - [ -0.0113853600000000, 0.0000548300000000, -0.0155983600000000 ] - [ -0.0141643300000000, 0.0000646000000000, -0.0181511000000000 ] - [ -0.0114525300000000, 0.0000493700000000, -0.0156319700000000 ] - [ -0.0140498100000000, 0.0000115800000000, -0.0180504200000000 ] - [ -0.0111746200000000, 0.0000233900000000, -0.0153904800000000 ] - [ -0.0140567700000000, -0.0000060400000000, -0.0181304300000000 ] - [ 0.0325170300000000, 0.0001296300000000, 0.0209410900000000 ] - [ 0.0344557400000000, -0.0000279900000000, 0.0196096300000000 ] - [ 0.0353788100000000, -0.0020322600000000, 0.0198007300000000 ] - [ 0.0360701000000000, 0.0002793400000000, 0.0191676600000000 ] - [ 0.0325477100000000, 0.0000671900000000, 0.0209589600000000 ] - [ 0.0344110100000000, 0.0000101400000000, 0.0196199900000000 ] - [ 0.0325468900000000, -0.0000449000000000, 0.0209250600000000 ] - [ 0.0344901000000000, 0.0000026100000000, 0.0195798200000000 ] - [ -0.0335472600000000, -0.0010083900000000, -0.0178330300000000 ] - [ -0.0323527900000000, -0.0000348700000000, -0.0211176800000000 ] - [ -0.0345197300000000, 0.0000513300000000, -0.0195629700000000 ] - [ -0.0324712400000000, 0.0000667600000000, -0.0210558700000000 ] - [ -0.0343837000000000, 0.0000230800000000, -0.0195456000000000 ] - [ -0.0324092200000000, -0.0000285900000000, -0.0210904000000000 ] - [ -0.0342632500000000, -0.0000346900000000, -0.0195076600000000 ] - [ -0.0325494200000000, 0.0000655800000000, -0.0210689400000000 ] - [ 0.0106767400000000, 0.0370496600000000, 0.0133975800000000 ] - [ 0.0393838300000000, 0.0115008800000000, 0.0214970200000000 ] - [ 0.0412045100000000, 0.0134090200000000, 0.0195183600000000 ] - [ 0.0395653000000000, 0.0115000300000000, 0.0215201300000000 ] - [ 0.0406626900000000, 0.0129783300000000, 0.0192671800000000 ] - [ 0.0393606600000000, 0.0114782400000000, 0.0215299400000000 ] - [ 0.0405915800000000, 0.0129002000000000, 0.0192974700000000 ] - [ 0.0394714600000000, 0.0114933400000000, 0.0215063200000000 ] - [ -0.0397013700000000, 0.0114560800000000, -0.0212837000000000 ] - [ -0.0406132300000000, 0.0129629500000000, -0.0192603300000000 ] - [ -0.0397034800000000, 0.0115226500000000, -0.0215728300000000 ] - [ -0.0406312300000000, 0.0130125800000000, -0.0192427900000000 ] - [ -0.0394892300000000, 0.0113938100000000, -0.0214376300000000 ] - [ -0.0406857900000000, 0.0129720900000000, -0.0192596700000000 ] - [ -0.0394903700000000, 0.0115885200000000, -0.0215089000000000 ] - [ -0.0406567000000000, 0.0129691300000000, -0.0192391200000000 ] - [ -0.0394886900000000, -0.0116305000000000, -0.0215252400000000 ] - [ -0.0406722000000000, -0.0129232800000000, -0.0192002400000000 ] - [ -0.0402139600000000, -0.0114103700000000, -0.0213635900000000 ] - [ -0.0405612400000000, -0.0130387700000000, -0.0192276300000000 ] - [ -0.0395394100000000, -0.0114730400000000, -0.0214263900000000 ] - [ -0.0406021800000000, -0.0129678300000000, -0.0192058000000000 ] - [ -0.0395497000000000, -0.0115189900000000, -0.0215335600000000 ] - [ -0.0406451800000000, -0.0130320300000000, -0.0192752200000000 ] - [ 0.0411030700000000, -0.0138219000000000, 0.0193432800000000 ] - [ 0.0395634800000000, -0.0115364900000000, 0.0215053000000000 ] - [ 0.0390736600000000, -0.0132148900000000, 0.0189877500000000 ] - [ 0.0392820300000000, -0.0115720700000000, 0.0214248600000000 ] - [ 0.0405888300000000, -0.0129471300000000, 0.0192509200000000 ] - [ 0.0394267300000000, -0.0115239600000000, 0.0215010900000000 ] - [ 0.0406738500000000, -0.0129306300000000, 0.0192640200000000 ] - [ 0.0393867100000000, -0.0114705100000000, 0.0215411200000000 ]- atom: 81 displacement: [ -0.0099926434154828, 0.0000000000000000, 0.0003835069373668 ] forces: - [ 0.0797818200000000, -0.0003497600000000, 0.0396989000000000 ] - [ 0.0791630900000000, -0.0000482300000000, 0.0380754700000000 ] - [ 0.0795643800000000, -0.0000091900000000, 0.0388560700000000 ] - [ 0.0792386100000000, 0.0001182100000000, 0.0381567800000000 ] - [ 0.0802660900000000, -0.0001514900000000, 0.0384525100000000 ] - [ 0.0790585800000000, -0.0000188800000000, 0.0381331600000000 ] - [ 0.0800347500000000, 0.0000822700000000, 0.0387980700000000 ] - [ 0.0792146900000000, -0.0000925500000000, 0.0380509600000000 ] - [ -0.0771216700000000, 0.0002576900000000, -0.0363997400000000 ] - [ -0.0778722500000000, -0.0000103900000000, -0.0376509100000000 ] - [ -0.0994261500000000, 0.0238554500000000, -0.0439520000000000 ] - [ -0.0777478600000000, -0.0003095400000000, -0.0382919500000000 ] - [ -0.0778805800000000, 0.0000071500000000, -0.0367133500000000 ] - [ -0.0776405300000000, -0.0000098000000000, -0.0375087400000000 ] - [ -0.0774358000000000, -0.0000334000000000, -0.0368868900000000 ] - [ -0.0781159800000000, 0.0000326300000000, -0.0374186400000000 ] - [ -0.0101259500000000, -0.0000375500000000, -0.0008321800000000 ] - [ -0.0097615000000000, 0.0000206600000000, -0.0006499100000000 ] - [ -0.0106284300000000, -0.0010265000000000, 0.0004317500000000 ] - [ -0.0103778800000000, -0.0000989500000000, -0.0005319000000000 ] - [ -0.0104480500000000, 0.0000469000000000, -0.0007355200000000 ] - [ -0.0095062300000000, -0.0000166600000000, -0.0006121800000000 ] - [ -0.0101585600000000, -0.0000579100000000, -0.0006593300000000 ] - [ -0.0097971200000000, 0.0000177400000000, -0.0005480000000000 ] - [ 0.0100923200000000, -0.0000486700000000, -0.0005018200000000 ] - [ 0.0104853600000000, 0.0001040800000000, -0.0004013000000000 ] - [ 0.0099572800000000, 0.0000567200000000, -0.0004699400000000 ] - [ 0.0106171000000000, -0.0000980300000000, -0.0004229600000000 ] - [ 0.0097325700000000, -0.0008298300000000, -0.0015300900000000 ] - [ 0.0106007500000000, 0.0000557000000000, -0.0004903800000000 ] - [ 0.0099884300000000, 0.0002170300000000, -0.0007219500000000 ] - [ 0.0105752400000000, -0.0000440600000000, -0.0004668800000000 ] - [ 0.0011600700000000, -0.0021251300000000, 0.0072558300000000 ] - [ 0.0042675400000000, -0.0000802400000000, 0.0070415100000000 ] - [ 0.0039415500000000, 0.0001967400000000, 0.0059675200000000 ] - [ 0.0040368700000000, -0.0000430300000000, 0.0070141800000000 ] - [ 0.0041853000000000, -0.0000259800000000, 0.0059327100000000 ] - [ 0.0039305100000000, 0.0000716100000000, 0.0070783700000000 ] - [ 0.0041567100000000, 0.0000232800000000, 0.0058750200000000 ] - [ 0.0039828100000000, -0.0000703900000000, 0.0071365800000000 ] - [ -0.0044506400000000, -0.0000242200000000, -0.0061186100000000 ] - [ -0.0045550300000000, -0.0000143900000000, -0.0048113300000000 ] - [ -0.0043638200000000, -0.0003230800000000, -0.0063485200000000 ] - [ -0.0047231600000000, 0.0000089700000000, -0.0048713300000000 ] - [ -0.0045032300000000, 0.0000157600000000, -0.0061862600000000 ] - [ -0.0045064400000000, 0.0000066700000000, -0.0047214900000000 ] - [ -0.0044235400000000, -0.0000225300000000, -0.0060833100000000 ] - [ -0.0046353900000000, -0.0000297300000000, -0.0051107100000000 ] - [ 0.0106165000000000, -0.0000066000000000, 0.0133625500000000 ] - [ 0.0139592700000000, 0.0000121800000000, 0.0174749200000000 ] - [ 0.0107526200000000, 0.0000284300000000, 0.0134804900000000 ] - [ 0.0138536200000000, 0.0000096600000000, 0.0173638300000000 ] - [ 0.0106255900000000, -0.0001198700000000, 0.0130651300000000 ] - [ 0.0139200800000000, 0.0000254800000000, 0.0176355900000000 ] - [ 0.0114664800000000, 0.0004787000000000, 0.0117159500000000 ] - [ 0.0136223600000000, 0.0000070900000000, 0.0176827900000000 ] - [ -0.0156801500000000, 0.0006664500000000, -0.0188755400000000 ] - [ -0.0113974000000000, 0.0000230300000000, -0.0163847100000000 ] - [ -0.0148245200000000, -0.0000524400000000, -0.0199941200000000 ] - [ -0.0112320300000000, -0.0000757000000000, -0.0160273500000000 ] - [ -0.0147732000000000, -0.0000418800000000, -0.0198582000000000 ] - [ -0.0113637600000000, -0.0000220400000000, -0.0160094600000000 ] - [ -0.0150835400000000, -0.0000284500000000, -0.0201540100000000 ] - [ -0.0113177800000000, 0.0000160500000000, -0.0160217000000000 ] - [ 0.0367217400000000, -0.0001216400000000, 0.0185523400000000 ] - [ 0.0331167100000000, 0.0000359900000000, 0.0208926300000000 ] - [ 0.0340175000000000, 0.0020052000000000, 0.0198460500000000 ] - [ 0.0312235000000000, -0.0002926500000000, 0.0211434800000000 ] - [ 0.0364705000000000, -0.0000453600000000, 0.0184500700000000 ] - [ 0.0331039900000000, -0.0000195400000000, 0.0209530800000000 ] - [ 0.0363242400000000, 0.0000256800000000, 0.0186566200000000 ] - [ 0.0332821800000000, 0.0000160100000000, 0.0207140400000000 ] - [ -0.0312849000000000, 0.0010073000000000, -0.0237457400000000 ] - [ -0.0336695800000000, 0.0000091800000000, -0.0195511600000000 ] - [ -0.0302009800000000, -0.0000526000000000, -0.0221276500000000 ] - [ -0.0335933200000000, -0.0000426800000000, -0.0195081600000000 ] - [ -0.0304202000000000, -0.0000109000000000, -0.0218155400000000 ] - [ -0.0334465600000000, 0.0000335600000000, -0.0195777300000000 ] - [ -0.0303862000000000, 0.0000220700000000, -0.0219498900000000 ] - [ -0.0334996100000000, -0.0000743600000000, -0.0195438500000000 ] - [ 0.0679520600000000, -0.0125285800000000, 0.0277803200000000 ] - [ 0.0399321500000000, 0.0129975200000000, 0.0199091600000000 ] - [ 0.0379504100000000, 0.0103718300000000, 0.0219117800000000 ] - [ 0.0396134100000000, 0.0128693900000000, 0.0198733200000000 ] - [ 0.0383334500000000, 0.0109104600000000, 0.0220494800000000 ] - [ 0.0397977000000000, 0.0128669300000000, 0.0199323800000000 ] - [ 0.0385798400000000, 0.0109708900000000, 0.0220187700000000 ] - [ 0.0396862400000000, 0.0128626400000000, 0.0199521700000000 ] - [ -0.0412643300000000, 0.0134504700000000, -0.0187730800000000 ] - [ -0.0405273900000000, 0.0115767600000000, -0.0207946100000000 ] - [ -0.0412658500000000, 0.0133800000000000, -0.0185131900000000 ] - [ -0.0404972600000000, 0.0115012900000000, -0.0207940900000000 ] - [ -0.0414211300000000, 0.0135649700000000, -0.0185542400000000 ] - [ -0.0405536800000000, 0.0115820800000000, -0.0207852400000000 ] - [ -0.0415394500000000, 0.0133068500000000, -0.0184700400000000 ] - [ -0.0403762700000000, 0.0116874900000000, -0.0207622200000000 ] - [ -0.0414388800000000, -0.0132904500000000, -0.0185576100000000 ] - [ -0.0404702400000000, -0.0116241500000000, -0.0208238700000000 ] - [ -0.0407847600000000, -0.0134925200000000, -0.0186934900000000 ] - [ -0.0405574500000000, -0.0114808100000000, -0.0208439400000000 ] - [ -0.0414207100000000, -0.0135543400000000, -0.0185490800000000 ] - [ -0.0405674300000000, -0.0115164100000000, -0.0208182200000000 ] - [ -0.0414129100000000, -0.0133371400000000, -0.0184511500000000 ] - [ -0.0404558100000000, -0.0116998900000000, -0.0207440500000000 ] - [ 0.0380287100000000, -0.0099985000000000, 0.0220999700000000 ] - [ 0.0396175100000000, -0.0128164200000000, 0.0198783400000000 ] - [ 0.0399455400000000, -0.0105526300000000, 0.0223754900000000 ] - [ 0.0400199100000000, -0.0129457100000000, 0.0199941100000000 ] - [ 0.0385248300000000, -0.0109847200000000, 0.0220848700000000 ] - [ 0.0397718300000000, -0.0127637200000000, 0.0199524500000000 ] - [ 0.0383706000000000, -0.0108998500000000, 0.0220365000000000 ] - [ 0.0396995500000000, -0.0129742200000000, 0.0199270100000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0796562700000000, -0.0001273800000000, 0.0371668900000000 ] - [ 0.0787369600000000, 0.0000646900000000, 0.0375682800000000 ] - [ 0.0799797300000000, 0.0000542000000000, 0.0366290300000000 ] - [ 0.0789198800000000, 0.0000404600000000, 0.0378367100000000 ] - [ 0.0802127600000000, -0.0000297500000000, 0.0369889700000000 ] - [ 0.0786467400000000, 0.0000485900000000, 0.0373691200000000 ] - [ 0.0799377500000000, 0.0001016000000000, 0.0367469100000000 ] - [ 0.0787864100000000, 0.0000191900000000, 0.0374316600000000 ] - [ -0.0781667200000000, 0.0003250100000000, -0.0393460900000000 ] - [ -0.0789953000000000, -0.0000454600000000, -0.0381201500000000 ] - [ -0.1007619000000000, 0.0331824700000000, -0.0473837000000000 ] - [ -0.0785789100000000, 0.0002091400000000, -0.0375810700000000 ] - [ -0.0770027700000000, -0.0000602700000000, -0.0388176900000000 ] - [ -0.0789499700000000, 0.0000228400000000, -0.0379957800000000 ] - [ -0.0771096400000000, -0.0000233700000000, -0.0387447200000000 ] - [ -0.0786129000000000, -0.0000231300000000, -0.0379651500000000 ] - [ -0.0097737600000000, 0.0000245300000000, -0.0001863200000000 ] - [ -0.0103768900000000, -0.0000508200000000, -0.0000918500000000 ] - [ -0.0088759800000000, 0.0012806700000000, -0.0018781400000000 ] - [ -0.0100561600000000, -0.0000437100000000, -0.0001946900000000 ] - [ -0.0098301000000000, -0.0000287400000000, -0.0001677400000000 ] - [ -0.0102824600000000, -0.0000569700000000, -0.0001853000000000 ] - [ -0.0100624900000000, 0.0000379200000000, -0.0002125900000000 ] - [ -0.0100300500000000, 0.0000537700000000, -0.0002344300000000 ] - [ 0.0098378200000000, 0.0000177300000000, -0.0000562300000000 ] - [ 0.0105784600000000, -0.0000354500000000, 0.0001356900000000 ] - [ 0.0098078800000000, -0.0000246900000000, -0.0002312200000000 ] - [ 0.0106143000000000, 0.0000496100000000, -0.0000311400000000 ] - [ 0.0107895600000000, 0.0007234100000000, 0.0012775800000000 ] - [ 0.0100919500000000, -0.0000654800000000, -0.0000079800000000 ] - [ 0.0101032100000000, -0.0000144900000000, -0.0000873300000000 ] - [ 0.0103296700000000, 0.0000906900000000, 0.0000834200000000 ] - [ 0.0056521700000000, 0.0007156200000000, 0.0053939100000000 ] - [ 0.0046221000000000, -0.0002552400000000, 0.0063018000000000 ] - [ 0.0041667900000000, -0.0000446000000000, 0.0059558300000000 ] - [ 0.0043384000000000, 0.0001778500000000, 0.0063765400000000 ] - [ 0.0042500400000000, 0.0000307500000000, 0.0059711800000000 ] - [ 0.0041821800000000, -0.0000763700000000, 0.0062229000000000 ] - [ 0.0041693300000000, -0.0000307400000000, 0.0058509200000000 ] - [ 0.0042985800000000, 0.0000739500000000, 0.0062303100000000 ] - [ -0.0041564600000000, -0.0001014200000000, -0.0061670600000000 ] - [ -0.0045318200000000, -0.0001000200000000, -0.0057519200000000 ] - [ -0.0035442000000000, 0.0017186700000000, -0.0034672000000000 ] - [ -0.0043936300000000, 0.0000866000000000, -0.0055972100000000 ] - [ -0.0042296300000000, 0.0001062200000000, -0.0059919000000000 ] - [ -0.0044388600000000, -0.0000311000000000, -0.0058154100000000 ] - [ -0.0043081300000000, -0.0000926100000000, -0.0060336000000000 ] - [ -0.0043811800000000, 0.0000043200000000, -0.0057629300000000 ] - [ 0.0117928000000000, -0.0000383800000000, 0.0154147500000000 ] - [ 0.0133593400000000, -0.0000276400000000, 0.0173103700000000 ] - [ 0.0115838300000000, 0.0000173700000000, 0.0152519300000000 ] - [ 0.0134604200000000, 0.0000112300000000, 0.0173012600000000 ] - [ 0.0116345700000000, 0.0000767800000000, 0.0154451100000000 ] - [ 0.0132077300000000, 0.0000217400000000, 0.0173599600000000 ] - [ 0.0108127800000000, 0.0001602500000000, 0.0132854200000000 ] - [ 0.0133096400000000, -0.0000601300000000, 0.0171434500000000 ] - [ -0.0143064500000000, 0.0004887900000000, -0.0174270800000000 ] - [ -0.0122005100000000, 0.0000446800000000, -0.0161459500000000 ] - [ -0.0137816600000000, 0.0000082000000000, -0.0178630000000000 ] - [ -0.0121215400000000, -0.0000352800000000, -0.0161308200000000 ] - [ -0.0134693200000000, -0.0000876200000000, -0.0175423500000000 ] - [ -0.0122512800000000, -0.0000016100000000, -0.0164193500000000 ] - [ -0.0139373300000000, -0.0000286600000000, -0.0179490400000000 ] - [ -0.0121651500000000, 0.0000217900000000, -0.0165981700000000 ] - [ 0.0349275400000000, 0.0000161300000000, 0.0197594900000000 ] - [ 0.0331834700000000, 0.0000098700000000, 0.0205037700000000 ] - [ 0.0316814000000000, 0.0004527700000000, 0.0206867900000000 ] - [ 0.0335769400000000, -0.0002816000000000, 0.0201529600000000 ] - [ 0.0348105200000000, -0.0000743500000000, 0.0196539500000000 ] - [ 0.0333341600000000, 0.0000118000000000, 0.0206418700000000 ] - [ 0.0346507200000000, 0.0000370100000000, 0.0195904900000000 ] - [ 0.0334429900000000, -0.0000115900000000, 0.0206755200000000 ] - [ -0.0332907200000000, 0.0012808300000000, -0.0233116300000000 ] - [ -0.0332577900000000, -0.0000096200000000, -0.0201004200000000 ] - [ -0.0321611100000000, 0.0000473200000000, -0.0208223300000000 ] - [ -0.0332373700000000, 0.0000041500000000, -0.0199733800000000 ] - [ -0.0320766200000000, -0.0000375900000000, -0.0207395600000000 ] - [ -0.0334835200000000, -0.0000040300000000, -0.0201615300000000 ] - [ -0.0323479500000000, 0.0000263100000000, -0.0209783300000000 ] - [ -0.0335013100000000, -0.0000260200000000, -0.0200782300000000 ] - [ 0.0628015800000000, -0.0369835100000000, 0.0305380400000000 ] - [ 0.0396679100000000, 0.0124767700000000, 0.0201799200000000 ] - [ 0.0396526000000000, 0.0101364300000000, 0.0219884400000000 ] - [ 0.0398939200000000, 0.0127309800000000, 0.0201905600000000 ] - [ 0.0392961500000000, 0.0117042000000000, 0.0217536100000000 ] - [ 0.0396972500000000, 0.0124681000000000, 0.0201756900000000 ] - [ 0.0390203800000000, 0.0116802400000000, 0.0216570400000000 ] - [ 0.0397409700000000, 0.0126461200000000, 0.0201727100000000 ] - [ -0.0410751900000000, 0.0129683900000000, -0.0194503600000000 ] - [ -0.0401749800000000, 0.0119141000000000, -0.0203979300000000 ] - [ -0.0409307400000000, 0.0129736000000000, -0.0188699100000000 ] - [ -0.0401544000000000, 0.0119595800000000, -0.0204548200000000 ] - [ -0.0411250400000000, 0.0127760000000000, -0.0190170200000000 ] - [ -0.0400153800000000, 0.0117320000000000, -0.0203336500000000 ] - [ -0.0409558300000000, 0.0126952500000000, -0.0191201800000000 ] - [ -0.0401574600000000, 0.0117704900000000, -0.0203979500000000 ] - [ -0.0410886400000000, -0.0128787100000000, -0.0190025600000000 ] - [ -0.0400747000000000, -0.0120556700000000, -0.0204381800000000 ] - [ -0.0409614200000000, -0.0128616800000000, -0.0195839300000000 ] - [ -0.0402250200000000, -0.0119190500000000, -0.0203908200000000 ] - [ -0.0410056100000000, -0.0126857000000000, -0.0190313900000000 ] - [ -0.0401590800000000, -0.0118322600000000, -0.0204249100000000 ] - [ -0.0410664500000000, -0.0127908200000000, -0.0190140800000000 ] - [ -0.0400611100000000, -0.0117379500000000, -0.0203612700000000 ] - [ 0.0400411800000000, -0.0066735900000000, 0.0223133500000000 ] - [ 0.0399411400000000, -0.0126020600000000, 0.0201767400000000 ] - [ 0.0395494900000000, -0.0063628900000000, 0.0218861500000000 ] - [ 0.0397208000000000, -0.0127364300000000, 0.0201362800000000 ] - [ 0.0390777700000000, -0.0115066100000000, 0.0217143600000000 ] - [ 0.0398074000000000, -0.0125910300000000, 0.0201792800000000 ] - [ 0.0392436200000000, -0.0118044800000000, 0.0217293400000000 ] - [ 0.0396406700000000, -0.0125214100000000, 0.0201303700000000 ]- atom: 81 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0795294600000000, 0.0001158700000000, 0.0366414800000000 ] - [ 0.0802081900000000, 0.0000033400000000, 0.0376333000000000 ] - [ 0.0790499300000000, -0.0000268900000000, 0.0369671900000000 ] - [ 0.0804249900000000, -0.0000727400000000, 0.0377927300000000 ] - [ 0.0790653100000000, 0.0000449300000000, 0.0370533200000000 ] - [ 0.0800586500000000, -0.0000294700000000, 0.0379430100000000 ] - [ 0.0794073500000000, -0.0000697000000000, 0.0372294200000000 ] - [ 0.0800089100000000, -0.0000082400000000, 0.0375504800000000 ] - [ -0.0756423800000000, -0.0004009500000000, -0.0376813000000000 ] - [ -0.0781818200000000, 0.0000888700000000, -0.0384232500000000 ] - [ -0.0518614500000000, -0.0343609500000000, -0.0293402500000000 ] - [ -0.0782929800000000, -0.0002940000000000, -0.0386996300000000 ] - [ -0.0771213000000000, 0.0000453300000000, -0.0380306300000000 ] - [ -0.0782746300000000, -0.0000229700000000, -0.0385907100000000 ] - [ -0.0769685700000000, -0.0000023100000000, -0.0382441800000000 ] - [ -0.0783954200000000, 0.0000232900000000, -0.0384855300000000 ] - [ -0.0098830600000000, -0.0000487500000000, -0.0003231100000000 ] - [ -0.0102084000000000, 0.0000494500000000, -0.0003888700000000 ] - [ -0.0109135400000000, -0.0012718100000000, 0.0012717800000000 ] - [ -0.0104439300000000, 0.0000454000000000, -0.0004356200000000 ] - [ -0.0098847200000000, 0.0000385500000000, -0.0001198500000000 ] - [ -0.0101976800000000, -0.0000387000000000, -0.0003200300000000 ] - [ -0.0097286500000000, -0.0000472500000000, -0.0001751000000000 ] - [ -0.0104011000000000, 0.0000402800000000, -0.0003830600000000 ] - [ 0.0099486200000000, -0.0000492300000000, -0.0002353300000000 ] - [ 0.0104634900000000, -0.0000123300000000, -0.0000841400000000 ] - [ 0.0095859900000000, 0.0000589300000000, -0.0001767700000000 ] - [ 0.0107917700000000, -0.0000001800000000, -0.0000671300000000 ] - [ 0.0094152800000000, -0.0007483600000000, -0.0016284600000000 ] - [ 0.0105960000000000, 0.0000030400000000, 0.0000017800000000 ] - [ 0.0102434400000000, 0.0000528000000000, -0.0003259200000000 ] - [ 0.0101576900000000, -0.0000263000000000, -0.0000708000000000 ] - [ 0.0024815400000000, -0.0007440300000000, 0.0066866500000000 ] - [ 0.0041228700000000, 0.0001585000000000, 0.0061997100000000 ] - [ 0.0038147500000000, 0.0000868200000000, 0.0061735400000000 ] - [ 0.0045368000000000, -0.0000818200000000, 0.0062603500000000 ] - [ 0.0039541100000000, -0.0000659000000000, 0.0060663500000000 ] - [ 0.0044488300000000, 0.0000057200000000, 0.0061616700000000 ] - [ 0.0041002800000000, 0.0000661200000000, 0.0061599100000000 ] - [ 0.0043078300000000, -0.0000037400000000, 0.0061636300000000 ] - [ -0.0041416200000000, 0.0001288600000000, -0.0056192700000000 ] - [ -0.0045521300000000, -0.0000539500000000, -0.0057104300000000 ] - [ -0.0047754500000000, -0.0017630900000000, -0.0082880400000000 ] - [ -0.0046549200000000, 0.0000688500000000, -0.0057604000000000 ] - [ -0.0042070500000000, -0.0001448400000000, -0.0058702500000000 ] - [ -0.0045128900000000, 0.0000688100000000, -0.0059041000000000 ] - [ -0.0041211900000000, 0.0001332800000000, -0.0057742600000000 ] - [ -0.0045353400000000, -0.0000413000000000, -0.0058763800000000 ] - [ 0.0118674800000000, 0.0000236200000000, 0.0160582400000000 ] - [ 0.0126293500000000, 0.0000187900000000, 0.0163691600000000 ] - [ 0.0120652600000000, -0.0000093600000000, 0.0161988500000000 ] - [ 0.0125591200000000, 0.0000028100000000, 0.0163024900000000 ] - [ 0.0121149400000000, -0.0000522100000000, 0.0159967100000000 ] - [ 0.0128901600000000, -0.0000061300000000, 0.0161814500000000 ] - [ 0.0129037600000000, -0.0001674200000000, 0.0180638100000000 ] - [ 0.0129016500000000, 0.0000430300000000, 0.0162454200000000 ] - [ -0.0122682300000000, -0.0004760100000000, -0.0178670800000000 ] - [ -0.0133418100000000, -0.0000413600000000, -0.0178556000000000 ] - [ -0.0126679300000000, -0.0000141500000000, -0.0174825700000000 ] - [ -0.0134966600000000, 0.0000328200000000, -0.0174871400000000 ] - [ -0.0130406200000000, 0.0000887900000000, -0.0174160700000000 ] - [ -0.0132865100000000, -0.0000030000000000, -0.0175917000000000 ] - [ -0.0125879700000000, 0.0000178200000000, -0.0169271900000000 ] - [ -0.0133274400000000, -0.0000155900000000, -0.0177738000000000 ] - [ 0.0338026800000000, -0.0000728900000000, 0.0199728900000000 ] - [ 0.0342446000000000, 0.0000172500000000, 0.0200557100000000 ] - [ 0.0369584200000000, -0.0004047800000000, 0.0191007800000000 ] - [ 0.0340201500000000, 0.0002469500000000, 0.0205170900000000 ] - [ 0.0338441500000000, 0.0000941700000000, 0.0197751800000000 ] - [ 0.0340301700000000, -0.0000315400000000, 0.0200767400000000 ] - [ 0.0338975400000000, -0.0000679900000000, 0.0198969500000000 ] - [ 0.0339637600000000, 0.0000224800000000, 0.0201086400000000 ] - [ -0.0319788600000000, -0.0012666400000000, -0.0181067400000000 ] - [ -0.0329113100000000, 0.0000524100000000, -0.0205655800000000 ] - [ -0.0332713800000000, -0.0000361100000000, -0.0205702700000000 ] - [ -0.0326728700000000, -0.0000328200000000, -0.0205868900000000 ] - [ -0.0329014300000000, 0.0000284600000000, -0.0205643100000000 ] - [ -0.0326946500000000, 0.0000245500000000, -0.0205849300000000 ] - [ -0.0324855000000000, -0.0000065500000000, -0.0202545700000000 ] - [ -0.0329777900000000, 0.0000217500000000, -0.0206180100000000 ] - [ 0.0151879900000000, 0.0614002900000000, 0.0119661300000000 ] - [ 0.0388806500000000, 0.0118333600000000, 0.0209158400000000 ] - [ 0.0392587300000000, 0.0132907600000000, 0.0208384100000000 ] - [ 0.0387255700000000, 0.0116690500000000, 0.0209425600000000 ] - [ 0.0397051000000000, 0.0117677900000000, 0.0210407300000000 ] - [ 0.0390851800000000, 0.0118645800000000, 0.0209905500000000 ] - [ 0.0398829700000000, 0.0117562700000000, 0.0210548400000000 ] - [ 0.0389097800000000, 0.0118411700000000, 0.0210064200000000 ] - [ -0.0410907700000000, 0.0123908800000000, -0.0193309600000000 ] - [ -0.0401629600000000, 0.0124466400000000, -0.0196161800000000 ] - [ -0.0411349900000000, 0.0122698900000000, -0.0198801700000000 ] - [ -0.0401514000000000, 0.0125932200000000, -0.0195671200000000 ] - [ -0.0409939100000000, 0.0126533100000000, -0.0196808500000000 ] - [ -0.0404254600000000, 0.0126103300000000, -0.0197464800000000 ] - [ -0.0413407700000000, 0.0128125200000000, -0.0195268900000000 ] - [ -0.0401939100000000, 0.0124956600000000, -0.0197161300000000 ] - [ -0.0409479700000000, -0.0123785000000000, -0.0197387200000000 ] - [ -0.0402243300000000, -0.0124823100000000, -0.0195731200000000 ] - [ -0.0412175400000000, -0.0124883000000000, -0.0192109800000000 ] - [ -0.0400985600000000, -0.0124810200000000, -0.0196313400000000 ] - [ -0.0412582700000000, -0.0128254600000000, -0.0196200600000000 ] - [ -0.0401460900000000, -0.0124650900000000, -0.0196715500000000 ] - [ -0.0410661500000000, -0.0126656600000000, -0.0196700900000000 ] - [ -0.0403980100000000, -0.0125944300000000, -0.0197383900000000 ] - [ 0.0389371900000000, -0.0165495100000000, 0.0205023400000000 ] - [ 0.0386854300000000, -0.0118458200000000, 0.0209637200000000 ] - [ 0.0395630600000000, -0.0170705700000000, 0.0210458400000000 ] - [ 0.0388410300000000, -0.0114955400000000, 0.0209564900000000 ] - [ 0.0397985600000000, -0.0119502400000000, 0.0210054400000000 ] - [ 0.0389192900000000, -0.0118331900000000, 0.0209981600000000 ] - [ 0.0398029900000000, -0.0116146700000000, 0.0210716300000000 ] - [ 0.0390634600000000, -0.0118838700000000, 0.0210287800000000 ]- atom: 81 displacement: [ -0.0034008334274911, 0.0000000000000000, 0.0094039529985246 ] forces: - [ 0.0811798600000000, 0.0003460100000000, 0.0372025400000000 ] - [ 0.0779207700000000, -0.0000227400000000, 0.0381653000000000 ] - [ 0.0810485600000000, 0.0000023800000000, 0.0377159500000000 ] - [ 0.0776146000000000, 0.0000697900000000, 0.0379150500000000 ] - [ 0.0808674600000000, -0.0001378800000000, 0.0369504900000000 ] - [ 0.0780286600000000, -0.0000512600000000, 0.0382903400000000 ] - [ 0.0806247300000000, -0.0000742800000000, 0.0373500700000000 ] - [ 0.0772694300000000, 0.0000847100000000, 0.0380627200000000 ] - [ -0.0769496400000000, -0.0000744600000000, -0.0380950400000000 ] - [ -0.0793449100000000, -0.0000973800000000, -0.0376963300000000 ] - [ -0.0778997400000000, 0.0003257600000000, -0.0350654600000000 ] - [ -0.0792593400000000, 0.0000214700000000, -0.0374636600000000 ] - [ -0.0770647700000000, 0.0000592200000000, -0.0384279600000000 ] - [ -0.0789765900000000, 0.0000177200000000, -0.0372404800000000 ] - [ -0.0763528500000000, -0.0000600600000000, -0.0380473800000000 ] - [ -0.0797399600000000, -0.0000650100000000, -0.0377927100000000 ] - [ -0.0102819300000000, 0.0000557800000000, -0.0003776100000000 ] - [ -0.0098550600000000, 0.0000908400000000, -0.0000874400000000 ] - [ -0.0121697100000000, -0.0016514700000000, 0.0017831800000000 ] - [ -0.0095871000000000, -0.0000996100000000, 0.0000767000000000 ] - [ -0.0108158400000000, -0.0000770400000000, -0.0004274000000000 ] - [ -0.0092728100000000, 0.0000097500000000, -0.0001270900000000 ] - [ -0.0097739200000000, 0.0000816000000000, -0.0004258800000000 ] - [ -0.0103535200000000, -0.0000069800000000, -0.0000522000000000 ] - [ 0.0099174200000000, -0.0001453700000000, -0.0001608300000000 ] - [ 0.0105760900000000, 0.0001957300000000, 0.0001791700000000 ] - [ 0.0102035700000000, 0.0001426900000000, -0.0002635700000000 ] - [ 0.0102429800000000, -0.0001973100000000, 0.0000001800000000 ] - [ 0.0105629700000000, 0.0017318200000000, 0.0025960900000000 ] - [ 0.0104636800000000, -0.0000288500000000, -0.0000954900000000 ] - [ 0.0100052500000000, 0.0000377300000000, -0.0000253900000000 ] - [ 0.0105056700000000, 0.0000279500000000, 0.0001391500000000 ] - [ 0.0021009900000000, -0.0012646400000000, 0.0064215600000000 ] - [ 0.0041634800000000, -0.0000601600000000, 0.0067391900000000 ] - [ 0.0043543400000000, -0.0001362800000000, 0.0056219700000000 ] - [ 0.0040390700000000, 0.0000523900000000, 0.0068056500000000 ] - [ 0.0043125800000000, -0.0002096100000000, 0.0055880600000000 ] - [ 0.0041422800000000, 0.0002451600000000, 0.0068777600000000 ] - [ 0.0042716700000000, 0.0002165900000000, 0.0054210200000000 ] - [ 0.0041251800000000, -0.0002603200000000, 0.0066097500000000 ] - [ -0.0043388000000000, -0.0001464200000000, -0.0065165500000000 ] - [ -0.0043668300000000, 0.0000269900000000, -0.0051605400000000 ] - [ -0.0036524400000000, 0.0020398200000000, -0.0036498600000000 ] - [ -0.0043023400000000, -0.0000272500000000, -0.0052334100000000 ] - [ -0.0044563200000000, 0.0001073900000000, -0.0065971700000000 ] - [ -0.0042456100000000, 0.0001128800000000, -0.0050720200000000 ] - [ -0.0041252000000000, -0.0001243400000000, -0.0064355200000000 ] - [ -0.0045555600000000, -0.0001183200000000, -0.0053807900000000 ] - [ 0.0102477800000000, 0.0000101200000000, 0.0139349400000000 ] - [ 0.0146817400000000, 0.0000195600000000, 0.0184188900000000 ] - [ 0.0104044200000000, -0.0000018200000000, 0.0135662200000000 ] - [ 0.0147224800000000, -0.0000163600000000, 0.0192085500000000 ] - [ 0.0104159500000000, 0.0001259800000000, 0.0136526800000000 ] - [ 0.0147209400000000, 0.0000607100000000, 0.0189549500000000 ] - [ 0.0118151000000000, -0.0022462800000000, 0.0150528100000000 ] - [ 0.0147493600000000, -0.0000132400000000, 0.0184197800000000 ] - [ -0.0161108800000000, 0.0005790000000000, -0.0190514200000000 ] - [ -0.0105665600000000, -0.0000153600000000, -0.0150018800000000 ] - [ -0.0153884000000000, -0.0000617400000000, -0.0195172500000000 ] - [ -0.0106935200000000, -0.0000019800000000, -0.0148373700000000 ] - [ -0.0152204500000000, -0.0000188000000000, -0.0199941400000000 ] - [ -0.0107332000000000, -0.0000113100000000, -0.0148538300000000 ] - [ -0.0154032800000000, -0.0000418700000000, -0.0201242400000000 ] - [ -0.0106940800000000, -0.0000084300000000, -0.0148859400000000 ] - [ 0.0359899300000000, -0.0000262200000000, 0.0186080200000000 ] - [ 0.0320511500000000, -0.0000331200000000, 0.0215005500000000 ] - [ 0.0337301800000000, 0.0014999200000000, 0.0183422400000000 ] - [ 0.0321718300000000, -0.0000215300000000, 0.0215460000000000 ] - [ 0.0358898000000000, 0.0000051400000000, 0.0185551700000000 ] - [ 0.0322954900000000, -0.0000496600000000, 0.0214999700000000 ] - [ 0.0361560300000000, 0.0000294600000000, 0.0188826100000000 ] - [ 0.0319912000000000, 0.0000260800000000, 0.0212810700000000 ] - [ -0.0313278500000000, -0.0006155200000000, -0.0204683900000000 ] - [ -0.0347156400000000, 0.0000388400000000, -0.0190768300000000 ] - [ -0.0307698300000000, 0.0000772900000000, -0.0218271100000000 ] - [ -0.0346550600000000, -0.0000263200000000, -0.0192389400000000 ] - [ -0.0307969400000000, 0.0000585500000000, -0.0220465200000000 ] - [ -0.0344969600000000, -0.0000257800000000, -0.0189882800000000 ] - [ -0.0310177100000000, -0.0000769700000000, -0.0219392500000000 ] - [ -0.0345932500000000, 0.0000203400000000, -0.0192734100000000 ] - [ 0.0428345300000000, 0.0109527900000000, 0.0077585800000000 ] - [ 0.0404704700000000, 0.0133634900000000, 0.0190785300000000 ] - [ 0.0385102300000000, 0.0108762000000000, 0.0226643500000000 ] - [ 0.0405273900000000, 0.0133467700000000, 0.0190231100000000 ] - [ 0.0384376500000000, 0.0106395500000000, 0.0225019000000000 ] - [ 0.0404442700000000, 0.0135395000000000, 0.0189510300000000 ] - [ 0.0385996000000000, 0.0109143200000000, 0.0225349500000000 ] - [ 0.0405290700000000, 0.0131448100000000, 0.0191129700000000 ] - [ -0.0414298500000000, 0.0134550800000000, -0.0180841800000000 ] - [ -0.0397745800000000, 0.0111050400000000, -0.0216699500000000 ] - [ -0.0412091300000000, 0.0139547300000000, -0.0180149800000000 ] - [ -0.0396895300000000, 0.0110574200000000, -0.0215850700000000 ] - [ -0.0414449200000000, 0.0137207000000000, -0.0179700200000000 ] - [ -0.0396974200000000, 0.0111587800000000, -0.0216672300000000 ] - [ -0.0413279300000000, 0.0135215100000000, -0.0180937300000000 ] - [ -0.0396384800000000, 0.0109502500000000, -0.0215945300000000 ] - [ -0.0413565200000000, -0.0136857500000000, -0.0182071300000000 ] - [ -0.0397239000000000, -0.0110695900000000, -0.0215855100000000 ] - [ -0.0411917300000000, -0.0140056700000000, -0.0182631100000000 ] - [ -0.0396315600000000, -0.0111267300000000, -0.0216466800000000 ] - [ -0.0412798400000000, -0.0135713500000000, -0.0182329400000000 ] - [ -0.0396402800000000, -0.0110732300000000, -0.0216131100000000 ] - [ -0.0414637100000000, -0.0135955100000000, -0.0180111500000000 ] - [ -0.0396916700000000, -0.0111002600000000, -0.0216215900000000 ] - [ 0.0384351900000000, -0.0109521300000000, 0.0223687800000000 ] - [ 0.0404858600000000, -0.0133416400000000, 0.0190086500000000 ] - [ 0.0388085200000000, -0.0109113900000000, 0.0218298200000000 ] - [ 0.0404631800000000, -0.0132771200000000, 0.0190944300000000 ] - [ 0.0386088500000000, -0.0109191000000000, 0.0224649900000000 ] - [ 0.0404944600000000, -0.0131857200000000, 0.0190741200000000 ] - [ 0.0383970900000000, -0.0106378600000000, 0.0225078900000000 ] - [ 0.0404944300000000, -0.0134517200000000, 0.0189930500000000 ]- atom: 81 displacement: [ 0.0034008334274911, 0.0000000000000000, -0.0094039529985246 ] forces: - [ 0.0785221600000000, -0.0003403800000000, 0.0383841400000000 ] - [ 0.0787392100000000, 0.0000291400000000, 0.0375021800000000 ] - [ 0.0783691200000000, 0.0000454900000000, 0.0379277400000000 ] - [ 0.0804992200000000, -0.0000595700000000, 0.0379289300000000 ] - [ 0.0787253900000000, 0.0001838800000000, 0.0384773100000000 ] - [ 0.0793051200000000, 0.0000078700000000, 0.0376477500000000 ] - [ 0.0784785300000000, 0.0000237900000000, 0.0382370300000000 ] - [ 0.0794180800000000, -0.0000284200000000, 0.0374543900000000 ] - [ -0.0779701500000000, 0.0000396900000000, -0.0373125800000000 ] - [ -0.0776644100000000, 0.0000254700000000, -0.0381895400000000 ] - [ -0.0781153900000000, -0.0000333700000000, -0.0413543400000000 ] - [ -0.0776005100000000, 0.0000683200000000, -0.0380839400000000 ] - [ -0.0795618400000000, 0.0001042600000000, -0.0383678400000000 ] - [ -0.0772604300000000, 0.0000431100000000, -0.0378892500000000 ] - [ -0.0785553900000000, -0.0001191500000000, -0.0373823100000000 ] - [ -0.0778867300000000, 0.0000396600000000, -0.0381137100000000 ] - [ -0.0095192300000000, 0.0000780700000000, -0.0004937900000000 ] - [ -0.0106573900000000, -0.0000689100000000, -0.0004250900000000 ] - [ -0.0085588900000000, 0.0014504300000000, -0.0022776200000000 ] - [ -0.0100702500000000, 0.0000756300000000, -0.0003787700000000 ] - [ -0.0109970100000000, 0.0001756400000000, -0.0000328800000000 ] - [ -0.0091778300000000, -0.0003247900000000, -0.0001652600000000 ] - [ -0.0095841900000000, -0.0001769900000000, -0.0002806300000000 ] - [ -0.0105395100000000, 0.0003196500000000, -0.0003285700000000 ] - [ 0.0111719900000000, -0.0002561000000000, 0.0000516100000000 ] - [ 0.0091959600000000, 0.0001190300000000, -0.0002283200000000 ] - [ 0.0094650300000000, 0.0002565200000000, -0.0000792400000000 ] - [ 0.0109011300000000, -0.0001151100000000, -0.0003591700000000 ] - [ 0.0101394200000000, -0.0014748000000000, -0.0028646400000000 ] - [ 0.0097175800000000, -0.0000057900000000, -0.0000955000000000 ] - [ 0.0103291500000000, -0.0002320700000000, -0.0001541200000000 ] - [ 0.0100439000000000, 0.0000069700000000, -0.0001174900000000 ] - [ 0.0066111700000000, 0.0016359100000000, 0.0056102700000000 ] - [ 0.0039306400000000, -0.0000055300000000, 0.0057338700000000 ] - [ 0.0039854000000000, -0.0001947500000000, 0.0063969600000000 ] - [ 0.0044874600000000, 0.0000137100000000, 0.0062575200000000 ] - [ 0.0043685700000000, -0.0004021200000000, 0.0063837000000000 ] - [ 0.0040592900000000, 0.0002058600000000, 0.0057737800000000 ] - [ 0.0042860200000000, 0.0003954500000000, 0.0061343500000000 ] - [ 0.0041213000000000, -0.0001904100000000, 0.0059838800000000 ] - [ -0.0042410600000000, 0.0003083100000000, -0.0053714300000000 ] - [ -0.0044806200000000, -0.0004602300000000, -0.0058291200000000 ] - [ -0.0052163700000000, -0.0022620500000000, -0.0085196800000000 ] - [ -0.0043011800000000, 0.0004576100000000, -0.0059996500000000 ] - [ -0.0046964200000000, 0.0000534300000000, -0.0059186500000000 ] - [ -0.0039904400000000, -0.0000692200000000, -0.0061336700000000 ] - [ -0.0043393900000000, -0.0000349600000000, -0.0055189600000000 ] - [ -0.0043699200000000, 0.0000722800000000, -0.0060827900000000 ] - [ 0.0130768000000000, 0.0000135600000000, 0.0179808500000000 ] - [ 0.0120725300000000, -0.0000140100000000, 0.0153816900000000 ] - [ 0.0134939200000000, -0.0000245900000000, 0.0167499600000000 ] - [ 0.0114218800000000, 0.0000120100000000, 0.0155294200000000 ] - [ 0.0133797000000000, -0.0000903000000000, 0.0165013600000000 ] - [ 0.0119227500000000, -0.0000585600000000, 0.0154924400000000 ] - [ 0.0121498500000000, 0.0021832200000000, 0.0163085200000000 ] - [ 0.0116920600000000, 0.0000142200000000, 0.0156799000000000 ] - [ -0.0112355200000000, -0.0005229900000000, -0.0174766500000000 ] - [ -0.0140722100000000, 0.0000415300000000, -0.0180287100000000 ] - [ -0.0124441600000000, 0.0000049800000000, -0.0167933700000000 ] - [ -0.0135525400000000, -0.0000238600000000, -0.0178902400000000 ] - [ -0.0119500000000000, -0.0000150900000000, -0.0166776800000000 ] - [ -0.0139346300000000, 0.0000043400000000, -0.0178236400000000 ] - [ -0.0124563000000000, 0.0000847900000000, -0.0163301900000000 ] - [ -0.0132623200000000, 0.0000235400000000, -0.0185710500000000 ] - [ 0.0338402700000000, -0.0000253100000000, 0.0208053100000000 ] - [ 0.0345640600000000, 0.0000863400000000, 0.0195704600000000 ] - [ 0.0356437100000000, -0.0014803800000000, 0.0209220100000000 ] - [ 0.0345144000000000, -0.0000320000000000, 0.0195789200000000 ] - [ 0.0326721200000000, -0.0000134800000000, 0.0203557800000000 ] - [ 0.0348685600000000, 0.0000372400000000, 0.0199201600000000 ] - [ 0.0336379900000000, -0.0000303200000000, 0.0205591300000000 ] - [ 0.0342747200000000, -0.0000079100000000, 0.0195883600000000 ] - [ -0.0326672200000000, 0.0005705400000000, -0.0215212300000000 ] - [ -0.0325118900000000, -0.0000055600000000, -0.0213280900000000 ] - [ -0.0339502200000000, -0.0000143200000000, -0.0203807200000000 ] - [ -0.0318577300000000, -0.0000029100000000, -0.0206386900000000 ] - [ -0.0333573300000000, 0.0000768100000000, -0.0198444100000000 ] - [ -0.0327610700000000, -0.0000930800000000, -0.0212058100000000 ] - [ -0.0334354500000000, -0.0000511800000000, -0.0201382700000000 ] - [ -0.0323658500000000, 0.0001009800000000, -0.0209563200000000 ] - [ 0.0354823400000000, 0.0120699300000000, 0.0347954800000000 ] - [ 0.0394939500000000, 0.0115727700000000, 0.0213429900000000 ] - [ 0.0397364200000000, 0.0121294400000000, 0.0200486600000000 ] - [ 0.0392883300000000, 0.0116298800000000, 0.0212673200000000 ] - [ 0.0396774000000000, 0.0123744500000000, 0.0200899200000000 ] - [ 0.0397521300000000, 0.0117063600000000, 0.0213609000000000 ] - [ 0.0400289500000000, 0.0126671800000000, 0.0200399200000000 ] - [ 0.0390884700000000, 0.0114691000000000, 0.0212479400000000 ] - [ -0.0402470900000000, 0.0123145700000000, -0.0205949400000000 ] - [ -0.0404381200000000, 0.0124875000000000, -0.0193410900000000 ] - [ -0.0397905200000000, 0.0113425000000000, -0.0206462500000000 ] - [ -0.0411209100000000, 0.0130819200000000, -0.0193311300000000 ] - [ -0.0401871700000000, 0.0118691800000000, -0.0206307900000000 ] - [ -0.0404921800000000, 0.0126638200000000, -0.0194277700000000 ] - [ -0.0396849500000000, 0.0120317900000000, -0.0206210800000000 ] - [ -0.0409798000000000, 0.0128677500000000, -0.0193997700000000 ] - [ -0.0395238700000000, -0.0118162500000000, -0.0204560500000000 ] - [ -0.0411141200000000, -0.0130106600000000, -0.0192995800000000 ] - [ -0.0405726300000000, -0.0116046500000000, -0.0204042600000000 ] - [ -0.0405271400000000, -0.0125535100000000, -0.0193884400000000 ] - [ -0.0398476800000000, -0.0118406300000000, -0.0204136200000000 ] - [ -0.0409041000000000, -0.0128278000000000, -0.0194700200000000 ] - [ -0.0400493800000000, -0.0121358200000000, -0.0206696000000000 ] - [ -0.0405556600000000, -0.0126590700000000, -0.0193808500000000 ] - [ 0.0399252600000000, -0.0119791500000000, 0.0203057100000000 ] - [ 0.0392900900000000, -0.0116453400000000, 0.0213470200000000 ] - [ 0.0392620300000000, -0.0123829100000000, 0.0207311900000000 ] - [ 0.0395284600000000, -0.0116665300000000, 0.0212557100000000 ] - [ 0.0399989500000000, -0.0128220400000000, 0.0200316300000000 ] - [ 0.0390985200000000, -0.0114397800000000, 0.0212768900000000 ] - [ 0.0397605500000000, -0.0122007200000000, 0.0201610400000000 ] - [ 0.0396962800000000, -0.0118219800000000, 0.0213168600000000 ]