# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/60e53b78-6c8c-4e12-a922-1e7d44c3e557/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 BaPr2PdO5 / P4/mbm (127) / materials id 9759](https://mdr.nims.go.jp/datasets/c3d46917-f0e7-454d-bd7f-e45eb1e4a7ab) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P4/mbm" number: 127 Hall_symbol: "-P 4 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.766399590000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.766399590000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.893026480000000 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.640514790000000, 0.140514790000000, 0.248539640000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.359485210000000, 0.859485210000000, 0.248539640000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.140514790000000, 0.359485210000000, 0.248539640000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.859485210000000, 0.640514790000000, 0.248539640000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.640514790000000, 0.140514790000000, 0.751460360000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.859485210000000, 0.640514790000000, 0.751460360000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.359485210000000, 0.859485210000000, 0.751460360000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.140514790000000, 0.359485210000000, 0.751460360000000 ] mass: 15.999400 - symbol: Pd # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 - symbol: Pd # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 - symbol: Ba # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Pr # 15 coordinates: [ 0.172651410000000, 0.672651410000000, 0.500000000000000 ] mass: 140.907650 - symbol: Pr # 16 coordinates: [ 0.327348590000000, 0.172651410000000, 0.500000000000000 ] mass: 140.907650 - symbol: Pr # 17 coordinates: [ 0.672651410000000, 0.827348590000000, 0.500000000000000 ] mass: 140.907650 - symbol: Pr # 18 coordinates: [ 0.827348590000000, 0.327348590000000, 0.500000000000000 ] mass: 140.907650 reciprocal_lattice: # without 2pi - [ 0.147789084386605, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.147789084386605, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.169692093424973 ] # c*unit_cell: lattice: - [ 6.766399590000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.766399590000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.893026480000000 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.640514790000000, 0.140514790000000, 0.248539640000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.359485210000000, 0.859485210000000, 0.248539640000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.140514790000000, 0.359485210000000, 0.248539640000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.859485210000000, 0.640514790000000, 0.248539640000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.640514790000000, 0.140514790000000, 0.751460360000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.859485210000000, 0.640514790000000, 0.751460360000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.359485210000000, 0.859485210000000, 0.751460360000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.140514790000000, 0.359485210000000, 0.751460360000000 ] mass: 15.999400 reduced_to: 10 - symbol: Pd # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 11 - symbol: Pd # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 12 - symbol: Ba # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 14 - symbol: Pr # 15 coordinates: [ 0.172651410000000, 0.672651410000000, 0.500000000000000 ] mass: 140.907650 reduced_to: 15 - symbol: Pr # 16 coordinates: [ 0.327348590000000, 0.172651410000000, 0.500000000000000 ] mass: 140.907650 reduced_to: 16 - symbol: Pr # 17 coordinates: [ 0.672651410000000, 0.827348590000000, 0.500000000000000 ] mass: 140.907650 reduced_to: 17 - symbol: Pr # 18 coordinates: [ 0.827348590000000, 0.327348590000000, 0.500000000000000 ] mass: 140.907650 reduced_to: 18supercell: lattice: - [ 13.532799180000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.532799180000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.786052959999999 ] # c points: - symbol: O # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 17 coordinates: [ 0.320257395000000, 0.070257395000000, 0.124269820000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.820257395000000, 0.070257395000000, 0.124269820000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.320257395000000, 0.570257395000000, 0.124269820000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.820257395000000, 0.570257395000000, 0.124269820000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.320257395000000, 0.070257395000000, 0.624269820000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 22 coordinates: [ 0.820257395000000, 0.070257395000000, 0.624269820000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 23 coordinates: [ 0.320257395000000, 0.570257395000000, 0.624269820000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.820257395000000, 0.570257395000000, 0.624269820000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 25 coordinates: [ 0.179742605000000, 0.429742605000000, 0.124269820000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.679742605000000, 0.429742605000000, 0.124269820000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.179742605000000, 0.929742605000000, 0.124269820000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.679742605000000, 0.929742605000000, 0.124269820000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.179742605000000, 0.429742605000000, 0.624269820000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.679742605000000, 0.429742605000000, 0.624269820000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 31 coordinates: [ 0.179742605000000, 0.929742605000000, 0.624269820000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 32 coordinates: [ 0.679742605000000, 0.929742605000000, 0.624269820000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.070257395000000, 0.179742605000000, 0.124269820000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.570257395000000, 0.179742605000000, 0.124269820000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.070257395000000, 0.679742605000000, 0.124269820000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.570257395000000, 0.679742605000000, 0.124269820000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.070257395000000, 0.179742605000000, 0.624269820000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.570257395000000, 0.179742605000000, 0.624269820000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 39 coordinates: [ 0.070257395000000, 0.679742605000000, 0.624269820000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.570257395000000, 0.679742605000000, 0.624269820000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.429742605000000, 0.320257395000000, 0.124269820000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.929742605000000, 0.320257395000000, 0.124269820000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.429742605000000, 0.820257395000000, 0.124269820000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.929742605000000, 0.820257395000000, 0.124269820000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.429742605000000, 0.320257395000000, 0.624269820000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.929742605000000, 0.320257395000000, 0.624269820000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.429742605000000, 0.820257395000000, 0.624269820000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.929742605000000, 0.820257395000000, 0.624269820000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.320257395000000, 0.070257395000000, 0.375730180000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.820257395000000, 0.070257395000000, 0.375730180000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.320257395000000, 0.570257395000000, 0.375730180000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.820257395000000, 0.570257395000000, 0.375730180000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.320257395000000, 0.070257395000000, 0.875730180000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.820257395000000, 0.070257395000000, 0.875730180000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.320257395000000, 0.570257395000000, 0.875730180000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.820257395000000, 0.570257395000000, 0.875730180000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.429742605000000, 0.320257395000000, 0.375730180000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.929742605000000, 0.320257395000000, 0.375730180000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.429742605000000, 0.820257395000000, 0.375730180000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.929742605000000, 0.820257395000000, 0.375730180000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.429742605000000, 0.320257395000000, 0.875730180000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.929742605000000, 0.320257395000000, 0.875730180000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.429742605000000, 0.820257395000000, 0.875730180000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.929742605000000, 0.820257395000000, 0.875730180000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.179742605000000, 0.429742605000000, 0.375730180000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.679742605000000, 0.429742605000000, 0.375730180000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.179742605000000, 0.929742605000000, 0.375730180000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.679742605000000, 0.929742605000000, 0.375730180000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.179742605000000, 0.429742605000000, 0.875730180000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.679742605000000, 0.429742605000000, 0.875730180000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.179742605000000, 0.929742605000000, 0.875730180000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.679742605000000, 0.929742605000000, 0.875730180000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.070257395000000, 0.179742605000000, 0.375730180000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.570257395000000, 0.179742605000000, 0.375730180000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.070257395000000, 0.679742605000000, 0.375730180000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.570257395000000, 0.679742605000000, 0.375730180000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.070257395000000, 0.179742605000000, 0.875730180000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.570257395000000, 0.179742605000000, 0.875730180000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.070257395000000, 0.679742605000000, 0.875730180000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.570257395000000, 0.679742605000000, 0.875730180000000 ] mass: 15.999400 reduced_to: 73 - symbol: Pd # 81 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 82 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 83 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 84 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 89 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 89 - symbol: Pd # 90 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 89 - symbol: Pd # 91 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 89 - symbol: Pd # 92 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 89 - symbol: Pd # 93 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 89 - symbol: Pd # 94 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 89 - symbol: Pd # 95 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 89 - symbol: Pd # 96 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 89 - symbol: Ba # 97 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 102 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 103 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 104 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Pr # 113 coordinates: [ 0.086325705000000, 0.336325705000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 113 - symbol: Pr # 114 coordinates: [ 0.586325705000000, 0.336325705000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 113 - symbol: Pr # 115 coordinates: [ 0.086325705000000, 0.836325705000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 113 - symbol: Pr # 116 coordinates: [ 0.586325705000000, 0.836325705000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 113 - symbol: Pr # 117 coordinates: [ 0.086325705000000, 0.336325705000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 113 - symbol: Pr # 118 coordinates: [ 0.586325705000000, 0.336325705000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 113 - symbol: Pr # 119 coordinates: [ 0.086325705000000, 0.836325705000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 113 - symbol: Pr # 120 coordinates: [ 0.586325705000000, 0.836325705000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 113 - symbol: Pr # 121 coordinates: [ 0.163674295000000, 0.086325705000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 121 - symbol: Pr # 122 coordinates: [ 0.663674295000000, 0.086325705000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 121 - symbol: Pr # 123 coordinates: [ 0.163674295000000, 0.586325705000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 121 - symbol: Pr # 124 coordinates: [ 0.663674295000000, 0.586325705000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 121 - symbol: Pr # 125 coordinates: [ 0.163674295000000, 0.086325705000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 121 - symbol: Pr # 126 coordinates: [ 0.663674295000000, 0.086325705000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 121 - symbol: Pr # 127 coordinates: [ 0.163674295000000, 0.586325705000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 121 - symbol: Pr # 128 coordinates: [ 0.663674295000000, 0.586325705000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 121 - symbol: Pr # 129 coordinates: [ 0.336325705000000, 0.413674295000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 129 - symbol: Pr # 130 coordinates: [ 0.836325705000000, 0.413674295000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 129 - symbol: Pr # 131 coordinates: [ 0.336325705000000, 0.913674295000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 129 - symbol: Pr # 132 coordinates: [ 0.836325705000000, 0.913674295000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 129 - symbol: Pr # 133 coordinates: [ 0.336325705000000, 0.413674295000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 129 - symbol: Pr # 134 coordinates: [ 0.836325705000000, 0.413674295000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 129 - symbol: Pr # 135 coordinates: [ 0.336325705000000, 0.913674295000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 129 - symbol: Pr # 136 coordinates: [ 0.836325705000000, 0.913674295000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 129 - symbol: Pr # 137 coordinates: [ 0.413674295000000, 0.163674295000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 137 - symbol: Pr # 138 coordinates: [ 0.913674295000000, 0.163674295000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 137 - symbol: Pr # 139 coordinates: [ 0.413674295000000, 0.663674295000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 137 - symbol: Pr # 140 coordinates: [ 0.913674295000000, 0.663674295000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 137 - symbol: Pr # 141 coordinates: [ 0.413674295000000, 0.163674295000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 137 - symbol: Pr # 142 coordinates: [ 0.913674295000000, 0.163674295000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 137 - symbol: Pr # 143 coordinates: [ 0.413674295000000, 0.663674295000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 137 - symbol: Pr # 144 coordinates: [ 0.913674295000000, 0.663674295000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 137born_effective_charge:- # 1 (O) - [ -3.051081330000001, -0.356949850000000, 0.000000000000000 ] - [ 0.356949850000000, -3.051081330000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.168929540000000 ]- # 2 (O) - [ -3.051081330000001, 0.356949850000000, 0.000000000000000 ] - [ -0.356949850000000, -3.051081330000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.168929540000000 ]- # 3 (O) - [ -2.208301130000000, -0.331707800000000, -0.436073690000000 ] - [ -0.331707800000000, -2.208301130000000, -0.436073690000000 ] - [ -0.627250680000000, -0.627250680000000, -2.802965290000000 ]- # 4 (O) - [ -2.208301130000000, -0.331707800000000, 0.436073690000000 ] - [ -0.331707800000000, -2.208301130000000, 0.436073690000000 ] - [ 0.627250680000000, 0.627250680000000, -2.802965290000000 ]- # 5 (O) - [ -2.208301130000000, 0.331707800000000, -0.436073690000000 ] - [ 0.331707800000000, -2.208301130000000, 0.436073690000000 ] - [ -0.627250680000000, 0.627250680000000, -2.802965290000000 ]- # 6 (O) - [ -2.208301130000000, 0.331707800000000, 0.436073690000000 ] - [ 0.331707800000000, -2.208301130000000, -0.436073690000000 ] - [ 0.627250680000000, -0.627250680000000, -2.802965290000000 ]- # 7 (O) - [ -2.208301130000000, -0.331707800000000, 0.436073690000000 ] - [ -0.331707800000000, -2.208301130000000, 0.436073690000000 ] - [ 0.627250680000000, 0.627250680000000, -2.802965290000000 ]- # 8 (O) - [ -2.208301130000000, 0.331707800000000, -0.436073690000000 ] - [ 0.331707800000000, -2.208301130000000, 0.436073690000000 ] - [ -0.627250680000000, 0.627250680000000, -2.802965290000000 ]- # 9 (O) - [ -2.208301130000000, -0.331707800000000, -0.436073690000000 ] - [ -0.331707800000000, -2.208301130000000, -0.436073690000000 ] - [ -0.627250680000000, -0.627250680000000, -2.802965290000000 ]- # 10 (O) - [ -2.208301130000000, 0.331707800000000, 0.436073690000000 ] - [ 0.331707800000000, -2.208301130000000, -0.436073690000000 ] - [ 0.627250680000000, -0.627250680000000, -2.802965290000000 ]- # 11 (Pd) - [ 0.239106320000000, 1.026481030000000, 0.000000000000000 ] - [ 1.026481030000000, 0.239106320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.222776690000000 ]- # 12 (Pd) - [ 0.239106320000000, -1.026481030000000, 0.000000000000000 ] - [ -1.026481030000000, 0.239106320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.222776690000000 ]- # 13 (Ba) - [ 2.927532420000000, 0.086782330000000, 0.000000000000000 ] - [ -0.086782330000000, 2.927532420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.752735170000000 ]- # 14 (Ba) - [ 2.927532420000000, -0.086782330000000, 0.000000000000000 ] - [ 0.086782330000000, 2.927532420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.752735170000000 ]- # 15 (Pr) - [ 4.358823550000000, 0.551488180000000, 0.000000000000000 ] - [ 0.551488180000000, 4.358823550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.202639430000000 ]- # 16 (Pr) - [ 4.358823550000000, -0.551488180000000, 0.000000000000000 ] - [ -0.551488180000000, 4.358823550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.202639430000000 ]- # 17 (Pr) - [ 4.358823550000000, -0.551488180000000, 0.000000000000000 ] - [ -0.551488180000000, 4.358823550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.202639430000000 ]- # 18 (Pr) - [ 4.358823550000000, 0.551488180000000, 0.000000000000000 ] - [ 0.551488180000000, 4.358823550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.202639430000000 ]dielectric_constant: - [ 5.622999770000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.622999770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.157609510000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0773467200000000, 0.0000081000000000, 0.0000000000000000 ] - [ 0.0030491400000000, 0.0003033700000000, 0.0000000000000000 ] - [ -0.0012833400000000, -0.0003033500000000, 0.0000000000000000 ] - [ 0.0014273200000000, -0.0000002100000000, 0.0000000000000000 ] - [ -0.0010194500000000, 0.0000001000000000, 0.0000000000000000 ] - [ 0.0012262800000000, 0.0003562800000000, 0.0000000000000000 ] - [ -0.0003018500000000, -0.0003561900000000, 0.0000000000000000 ] - [ 0.0004594900000000, -0.0000001000000000, 0.0000000000000000 ] - [ 0.0024237200000000, 0.0018989300000000, 0.0000000000000000 ] - [ 0.0024104900000000, -0.0076460200000000, 0.0000000000000000 ] - [ 0.0023925000000000, -0.0075472900000000, 0.0000000000000000 ] - [ 0.0023788800000000, 0.0018872300000000, 0.0000000000000000 ] - [ -0.0000601000000000, 0.0003982700000000, 0.0000000000000000 ] - [ -0.0000656800000000, -0.0004560900000000, 0.0000000000000000 ] - [ -0.0000599800000000, -0.0004574300000000, 0.0000000000000000 ] - [ -0.0000654700000000, 0.0003985600000000, 0.0000000000000000 ] - [ -0.0013215100000000, -0.0027624600000000, -0.0045017700000000 ] - [ 0.0049008400000000, 0.0039229200000000, -0.0003275700000000 ] - [ 0.0019749700000000, 0.0049861700000000, -0.0024050400000000 ] - [ 0.0041737800000000, 0.0030823700000000, -0.0002899400000000 ] - [ 0.0025748300000000, 0.0030759700000000, -0.0007167100000000 ] - [ 0.0040410300000000, 0.0035548900000000, -0.0006716000000000 ] - [ 0.0023526900000000, 0.0028885400000000, -0.0015136000000000 ] - [ 0.0037220300000000, 0.0031737800000000, -0.0004788400000000 ] - [ -0.0077524500000000, -0.0092929700000000, 0.0031215400000000 ] - [ -0.0015992200000000, -0.0025704000000000, -0.0010476800000000 ] - [ -0.0045229900000000, -0.0015102300000000, 0.0010263600000000 ] - [ -0.0023222400000000, -0.0034192300000000, -0.0010868800000000 ] - [ -0.0039197500000000, -0.0034310800000000, -0.0006602200000000 ] - [ -0.0024595900000000, -0.0029441500000000, -0.0007007300000000 ] - [ -0.0041430300000000, -0.0036092200000000, 0.0001390400000000 ] - [ -0.0027788700000000, -0.0033267500000000, -0.0008939100000000 ] - [ 0.0125012200000000, 0.0006636800000000, 0.0063471800000000 ] - [ 0.0066951400000000, -0.0028067000000000, -0.0027103000000000 ] - [ 0.0031181400000000, -0.0038461900000000, -0.0003495700000000 ] - [ 0.0034888400000000, -0.0031223500000000, -0.0008697500000000 ] - [ 0.0022754400000000, -0.0026513700000000, -0.0015783600000000 ] - [ 0.0043508000000000, -0.0042928900000000, 0.0008611700000000 ] - [ 0.0030664200000000, -0.0034548500000000, -0.0008636200000000 ] - [ 0.0034750800000000, -0.0031923100000000, -0.0004053700000000 ] - [ 0.0060591200000000, 0.0072176800000000, -0.0077990500000000 ] - [ 0.0001707800000000, 0.0036806400000000, 0.0013091100000000 ] - [ -0.0033855200000000, 0.0026504900000000, -0.0010256300000000 ] - [ -0.0030071000000000, 0.0033787700000000, -0.0005050000000000 ] - [ -0.0042378100000000, 0.0038481100000000, 0.0002072000000000 ] - [ -0.0021463200000000, 0.0022105300000000, -0.0022297600000000 ] - [ -0.0034353100000000, 0.0030448100000000, -0.0005096200000000 ] - [ -0.0030229900000000, 0.0033057400000000, -0.0009684100000000 ] - [ -0.0013215100000000, -0.0027624600000000, 0.0045017700000000 ] - [ 0.0049008400000000, 0.0039229200000000, 0.0003275700000000 ] - [ 0.0019749700000000, 0.0049861700000000, 0.0024050400000000 ] - [ 0.0041737800000000, 0.0030823700000000, 0.0002899400000000 ] - [ 0.0025748300000000, 0.0030759700000000, 0.0007167100000000 ] - [ 0.0040410300000000, 0.0035548900000000, 0.0006716000000000 ] - [ 0.0023526900000000, 0.0028885400000000, 0.0015136000000000 ] - [ 0.0037220300000000, 0.0031737800000000, 0.0004788400000000 ] - [ 0.0060591200000000, 0.0072176800000000, 0.0077990500000000 ] - [ 0.0001707800000000, 0.0036806400000000, -0.0013091100000000 ] - [ -0.0033855200000000, 0.0026504900000000, 0.0010256300000000 ] - [ -0.0030071000000000, 0.0033787700000000, 0.0005050000000000 ] - [ -0.0042378100000000, 0.0038481100000000, -0.0002072000000000 ] - [ -0.0021463200000000, 0.0022105300000000, 0.0022297600000000 ] - [ -0.0034353100000000, 0.0030448100000000, 0.0005096200000000 ] - [ -0.0030229900000000, 0.0033057400000000, 0.0009684100000000 ] - [ -0.0077524500000000, -0.0092929700000000, -0.0031215400000000 ] - [ -0.0015992200000000, -0.0025704000000000, 0.0010476800000000 ] - [ -0.0045229900000000, -0.0015102300000000, -0.0010263600000000 ] - [ -0.0023222400000000, -0.0034192300000000, 0.0010868800000000 ] - [ -0.0039197500000000, -0.0034310800000000, 0.0006602200000000 ] - [ -0.0024595900000000, -0.0029441500000000, 0.0007007300000000 ] - [ -0.0041430300000000, -0.0036092200000000, -0.0001390400000000 ] - [ -0.0027788700000000, -0.0033267500000000, 0.0008939100000000 ] - [ 0.0125012200000000, 0.0006636800000000, -0.0063471800000000 ] - [ 0.0066951400000000, -0.0028067000000000, 0.0027103000000000 ] - [ 0.0031181400000000, -0.0038461900000000, 0.0003495700000000 ] - [ 0.0034888400000000, -0.0031223500000000, 0.0008697500000000 ] - [ 0.0022754400000000, -0.0026513700000000, 0.0015783600000000 ] - [ 0.0043508000000000, -0.0042928900000000, -0.0008611700000000 ] - [ 0.0030664200000000, -0.0034548500000000, 0.0008636200000000 ] - [ 0.0034750800000000, -0.0031923100000000, 0.0004053700000000 ] - [ 0.0005719000000000, 0.0008980400000000, 0.0008004800000000 ] - [ -0.0001002400000000, -0.0004184000000000, -0.0000755000000000 ] - [ 0.0005798800000000, 0.0008993500000000, -0.0007996500000000 ] - [ -0.0001011300000000, -0.0004179500000000, 0.0000773500000000 ] - [ 0.0005719000000000, 0.0008980400000000, -0.0008004800000000 ] - [ -0.0001002400000000, -0.0004184000000000, 0.0000755000000000 ] - [ 0.0005798800000000, 0.0008993500000000, 0.0007996500000000 ] - [ -0.0001011300000000, -0.0004179500000000, -0.0000773500000000 ] - [ -0.0000536400000000, 0.0013113400000000, -0.0022097400000000 ] - [ -0.0000480600000000, 0.0013170200000000, 0.0022194900000000 ] - [ -0.0000507300000000, 0.0000271300000000, -0.0002237000000000 ] - [ -0.0000511900000000, 0.0000259700000000, 0.0002240100000000 ] - [ -0.0000536400000000, 0.0013113400000000, 0.0022097400000000 ] - [ -0.0000480600000000, 0.0013170200000000, -0.0022194900000000 ] - [ -0.0000507300000000, 0.0000271300000000, 0.0002237000000000 ] - [ -0.0000511900000000, 0.0000259700000000, -0.0002240100000000 ] - [ 0.0055068300000000, -0.0001553200000000, -0.0000453800000000 ] - [ -0.0022206000000000, -0.0002753800000000, 0.0000034100000000 ] - [ 0.0005675300000000, 0.0000536000000000, -0.0000004600000000 ] - [ -0.0005148400000000, 0.0001166700000000, 0.0000005700000000 ] - [ 0.0055068300000000, -0.0001553200000000, 0.0000453800000000 ] - [ -0.0022206000000000, -0.0002753800000000, -0.0000034100000000 ] - [ 0.0005675300000000, 0.0000536000000000, 0.0000004600000000 ] - [ -0.0005148400000000, 0.0001166700000000, -0.0000005700000000 ] - [ -0.0003274300000000, -0.0012325500000000, -0.0010960300000000 ] - [ -0.0002035200000000, 0.0009670000000000, 0.0011151300000000 ] - [ -0.0002116500000000, 0.0009635600000000, -0.0011065000000000 ] - [ -0.0003231800000000, -0.0012359500000000, 0.0010957400000000 ] - [ -0.0003274300000000, -0.0012325500000000, 0.0010960300000000 ] - [ -0.0002035200000000, 0.0009670000000000, -0.0011151300000000 ] - [ -0.0002116500000000, 0.0009635600000000, 0.0011065000000000 ] - [ -0.0003231800000000, -0.0012359500000000, -0.0010957400000000 ] - [ 0.0063348800000000, 0.0048076500000000, 0.0000000000000000 ] - [ -0.0084568300000000, -0.0048383600000000, 0.0000000000000000 ] - [ -0.0020623500000000, -0.0036218500000000, 0.0000000000000000 ] - [ -0.0041847100000000, -0.0013875800000000, 0.0000000000000000 ] - [ -0.0012637200000000, -0.0020822700000000, 0.0000000000000000 ] - [ -0.0038957000000000, -0.0036471500000000, 0.0000000000000000 ] - [ -0.0019174500000000, -0.0023467400000000, 0.0000000000000000 ] - [ -0.0030597700000000, -0.0024507600000000, 0.0000000000000000 ] - [ 0.0133049000000000, -0.0060030600000000, 0.0000000000000000 ] - [ -0.0017238200000000, -0.0016214400000000, 0.0000000000000000 ] - [ 0.0054871400000000, -0.0007371100000000, 0.0000000000000000 ] - [ 0.0009162300000000, -0.0030388400000000, 0.0000000000000000 ] - [ 0.0041518500000000, -0.0036866900000000, 0.0000000000000000 ] - [ 0.0010021300000000, -0.0018289500000000, 0.0000000000000000 ] - [ 0.0030403300000000, -0.0023924900000000, 0.0000000000000000 ] - [ 0.0019255100000000, -0.0025406500000000, 0.0000000000000000 ] - [ 0.0082927600000000, -0.0003983300000000, 0.0000000000000000 ] - [ -0.0069372400000000, 0.0036084800000000, 0.0000000000000000 ] - [ 0.0002680900000000, 0.0044985700000000, 0.0000000000000000 ] - [ -0.0043336700000000, 0.0022000600000000, 0.0000000000000000 ] - [ -0.0010766000000000, 0.0015633500000000, 0.0000000000000000 ] - [ -0.0042396400000000, 0.0034098700000000, 0.0000000000000000 ] - [ -0.0021962900000000, 0.0028439200000000, 0.0000000000000000 ] - [ -0.0033176300000000, 0.0027016700000000, 0.0000000000000000 ] - [ 0.0126747100000000, 0.0095708500000000, 0.0000000000000000 ] - [ -0.0032011600000000, 0.0004335200000000, 0.0000000000000000 ] - [ 0.0031822100000000, 0.0016268800000000, 0.0000000000000000 ] - [ 0.0010610900000000, 0.0038432100000000, 0.0000000000000000 ] - [ 0.0039979200000000, 0.0031565900000000, 0.0000000000000000 ] - [ 0.0013410600000000, 0.0015954600000000, 0.0000000000000000 ] - [ 0.0033281600000000, 0.0028960300000000, 0.0000000000000000 ] - [ 0.0021796500000000, 0.0027898400000000, 0.0000000000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0398969400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001054200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001054200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000803800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0060916900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002888400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002888400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000855200000000 ] - [ 0.0000154000000000, 0.0000045400000000, -0.0003551000000000 ] - [ -0.0000045400000000, 0.0000154000000000, -0.0003551000000000 ] - [ 0.0000045400000000, -0.0000154000000000, -0.0003551000000000 ] - [ -0.0000154000000000, -0.0000045400000000, -0.0003551000000000 ] - [ 0.0000001100000000, -0.0000021800000000, 0.0004705500000000 ] - [ 0.0000021800000000, 0.0000001100000000, 0.0004705500000000 ] - [ -0.0000021800000000, -0.0000001100000000, 0.0004705500000000 ] - [ -0.0000001100000000, 0.0000021800000000, 0.0004705500000000 ] - [ 0.0006894100000000, 0.0107480200000000, 0.0001779100000000 ] - [ 0.0034132200000000, 0.0032524300000000, -0.0010111900000000 ] - [ 0.0027802100000000, 0.0034863800000000, -0.0015376300000000 ] - [ 0.0033000800000000, 0.0032257400000000, -0.0008014100000000 ] - [ 0.0036984500000000, 0.0025063700000000, 0.0006023700000000 ] - [ 0.0031453100000000, 0.0031978600000000, -0.0004177200000000 ] - [ 0.0038082600000000, 0.0036592800000000, 0.0003698300000000 ] - [ 0.0031696100000000, 0.0032746900000000, -0.0005351300000000 ] - [ -0.0006894100000000, -0.0107480200000000, 0.0001779100000000 ] - [ -0.0034132200000000, -0.0032524300000000, -0.0010111900000000 ] - [ -0.0027802100000000, -0.0034863800000000, -0.0015376300000000 ] - [ -0.0033000800000000, -0.0032257400000000, -0.0008014100000000 ] - [ -0.0036984500000000, -0.0025063700000000, 0.0006023700000000 ] - [ -0.0031453100000000, -0.0031978600000000, -0.0004177200000000 ] - [ -0.0038082600000000, -0.0036592800000000, 0.0003698300000000 ] - [ -0.0031696100000000, -0.0032746900000000, -0.0005351300000000 ] - [ 0.0107480200000000, -0.0006894100000000, 0.0001779100000000 ] - [ 0.0034863800000000, -0.0027802100000000, -0.0015376300000000 ] - [ 0.0032524300000000, -0.0034132200000000, -0.0010111900000000 ] - [ 0.0032257400000000, -0.0033000800000000, -0.0008014100000000 ] - [ 0.0025063700000000, -0.0036984500000000, 0.0006023700000000 ] - [ 0.0036592800000000, -0.0038082600000000, 0.0003698300000000 ] - [ 0.0031978600000000, -0.0031453100000000, -0.0004177200000000 ] - [ 0.0032746900000000, -0.0031696100000000, -0.0005351300000000 ] - [ -0.0107480200000000, 0.0006894100000000, 0.0001779100000000 ] - [ -0.0034863800000000, 0.0027802100000000, -0.0015376300000000 ] - [ -0.0032524300000000, 0.0034132200000000, -0.0010111900000000 ] - [ -0.0032257400000000, 0.0033000800000000, -0.0008014100000000 ] - [ -0.0025063700000000, 0.0036984500000000, 0.0006023700000000 ] - [ -0.0036592800000000, 0.0038082600000000, 0.0003698300000000 ] - [ -0.0031978600000000, 0.0031453100000000, -0.0004177200000000 ] - [ -0.0032746900000000, 0.0031696100000000, -0.0005351300000000 ] - [ 0.0058383600000000, -0.0042694000000000, 0.0014989500000000 ] - [ 0.0030907300000000, 0.0032490900000000, 0.0003451200000000 ] - [ 0.0037345900000000, 0.0030140700000000, -0.0002012100000000 ] - [ 0.0032019500000000, 0.0032759300000000, 0.0005566800000000 ] - [ 0.0028158500000000, 0.0039821900000000, 0.0019500900000000 ] - [ 0.0033541000000000, 0.0033017800000000, 0.0009452200000000 ] - [ 0.0026985200000000, 0.0028488500000000, 0.0017243000000000 ] - [ 0.0033323500000000, 0.0032264500000000, 0.0008266200000000 ] - [ 0.0042694000000000, 0.0058383600000000, 0.0014989500000000 ] - [ -0.0030140700000000, 0.0037345900000000, -0.0002012100000000 ] - [ -0.0032490900000000, 0.0030907300000000, 0.0003451200000000 ] - [ -0.0032759300000000, 0.0032019500000000, 0.0005566800000000 ] - [ -0.0039821900000000, 0.0028158500000000, 0.0019500900000000 ] - [ -0.0028488500000000, 0.0026985200000000, 0.0017243000000000 ] - [ -0.0033017800000000, 0.0033541000000000, 0.0009452200000000 ] - [ -0.0032264500000000, 0.0033323500000000, 0.0008266200000000 ] - [ -0.0058383600000000, 0.0042694000000000, 0.0014989500000000 ] - [ -0.0030907300000000, -0.0032490900000000, 0.0003451200000000 ] - [ -0.0037345900000000, -0.0030140700000000, -0.0002012100000000 ] - [ -0.0032019500000000, -0.0032759300000000, 0.0005566800000000 ] - [ -0.0028158500000000, -0.0039821900000000, 0.0019500900000000 ] - [ -0.0033541000000000, -0.0033017800000000, 0.0009452200000000 ] - [ -0.0026985200000000, -0.0028488500000000, 0.0017243000000000 ] - [ -0.0033323500000000, -0.0032264500000000, 0.0008266200000000 ] - [ -0.0042694000000000, -0.0058383600000000, 0.0014989500000000 ] - [ 0.0030140700000000, -0.0037345900000000, -0.0002012100000000 ] - [ 0.0032490900000000, -0.0030907300000000, 0.0003451200000000 ] - [ 0.0032759300000000, -0.0032019500000000, 0.0005566800000000 ] - [ 0.0039821900000000, -0.0028158500000000, 0.0019500900000000 ] - [ 0.0028488500000000, -0.0026985200000000, 0.0017243000000000 ] - [ 0.0033017800000000, -0.0033541000000000, 0.0009452200000000 ] - [ 0.0032264500000000, -0.0033323500000000, 0.0008266200000000 ] - [ -0.0009672800000000, -0.0001501500000000, -0.0007888300000000 ] - [ -0.0000066500000000, -0.0000147800000000, 0.0000109500000000 ] - [ 0.0009672800000000, 0.0001501500000000, -0.0007888300000000 ] - [ 0.0000066500000000, 0.0000147800000000, 0.0000109500000000 ] - [ 0.0009691500000000, 0.0001522300000000, -0.0007823100000000 ] - [ 0.0000067800000000, 0.0000145700000000, 0.0000128700000000 ] - [ -0.0009691500000000, -0.0001522300000000, -0.0007823100000000 ] - [ -0.0000067800000000, -0.0000145700000000, 0.0000128700000000 ] - [ -0.0001501500000000, 0.0009672800000000, -0.0007888300000000 ] - [ 0.0001501500000000, -0.0009672800000000, -0.0007888300000000 ] - [ -0.0000147800000000, 0.0000066500000000, 0.0000109500000000 ] - [ 0.0000147800000000, -0.0000066500000000, 0.0000109500000000 ] - [ 0.0001522300000000, -0.0009691500000000, -0.0007823100000000 ] - [ -0.0001522300000000, 0.0009691500000000, -0.0007823100000000 ] - [ 0.0000145700000000, -0.0000067800000000, 0.0000128700000000 ] - [ -0.0000145700000000, 0.0000067800000000, 0.0000128700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0061121900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000203900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000203900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000061500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0058107600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000247500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000247500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000024400000000 ] - [ -0.0004517000000000, -0.0007049200000000, -0.0002122700000000 ] - [ 0.0007049200000000, -0.0004517000000000, -0.0002122700000000 ] - [ -0.0007049200000000, 0.0004517000000000, -0.0002122700000000 ] - [ 0.0004517000000000, 0.0007049200000000, -0.0002122700000000 ] - [ 0.0004537400000000, 0.0007080500000000, -0.0002056900000000 ] - [ -0.0007080500000000, 0.0004537400000000, -0.0002056900000000 ] - [ 0.0007080500000000, -0.0004537400000000, -0.0002056900000000 ] - [ -0.0004537400000000, -0.0007080500000000, -0.0002056900000000 ] - [ -0.0026262900000000, -0.0025999400000000, 0.0102675200000000 ] - [ -0.0026209800000000, -0.0026221400000000, 0.0021584600000000 ] - [ -0.0026185500000000, -0.0026196400000000, 0.0004817500000000 ] - [ -0.0026174700000000, -0.0026214100000000, 0.0002744500000000 ] - [ -0.0026045100000000, -0.0026253500000000, -0.0023163900000000 ] - [ -0.0026258500000000, -0.0026213100000000, -0.0011908000000000 ] - [ -0.0026169100000000, -0.0026162000000000, -0.0007504100000000 ] - [ -0.0026236400000000, -0.0026188400000000, -0.0002532200000000 ] - [ 0.0025999400000000, -0.0026262900000000, 0.0102675200000000 ] - [ 0.0026196400000000, -0.0026185500000000, 0.0004817500000000 ] - [ 0.0026221400000000, -0.0026209800000000, 0.0021584600000000 ] - [ 0.0026214100000000, -0.0026174700000000, 0.0002744500000000 ] - [ 0.0026253500000000, -0.0026045100000000, -0.0023163900000000 ] - [ 0.0026162000000000, -0.0026169100000000, -0.0007504100000000 ] - [ 0.0026213100000000, -0.0026258500000000, -0.0011908000000000 ] - [ 0.0026188400000000, -0.0026236400000000, -0.0002532200000000 ] - [ -0.0025999400000000, 0.0026262900000000, 0.0102675200000000 ] - [ -0.0026196400000000, 0.0026185500000000, 0.0004817500000000 ] - [ -0.0026221400000000, 0.0026209800000000, 0.0021584600000000 ] - [ -0.0026214100000000, 0.0026174700000000, 0.0002744500000000 ] - [ -0.0026253500000000, 0.0026045100000000, -0.0023163900000000 ] - [ -0.0026162000000000, 0.0026169100000000, -0.0007504100000000 ] - [ -0.0026213100000000, 0.0026258500000000, -0.0011908000000000 ] - [ -0.0026188400000000, 0.0026236400000000, -0.0002532200000000 ] - [ 0.0026262900000000, 0.0025999400000000, 0.0102675200000000 ] - [ 0.0026209800000000, 0.0026221400000000, 0.0021584600000000 ] - [ 0.0026185500000000, 0.0026196400000000, 0.0004817500000000 ] - [ 0.0026174700000000, 0.0026214100000000, 0.0002744500000000 ] - [ 0.0026045100000000, 0.0026253500000000, -0.0023163900000000 ] - [ 0.0026258500000000, 0.0026213100000000, -0.0011908000000000 ] - [ 0.0026169100000000, 0.0026162000000000, -0.0007504100000000 ] - [ 0.0026236400000000, 0.0026188400000000, -0.0002532200000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0045119800000000, -0.0039704000000000, -0.0025949600000000 ] - [ 0.0016519100000000, 0.0005999400000000, 0.0001605100000000 ] - [ -0.0012670800000000, -0.0004271900000000, -0.0004773100000000 ] - [ 0.0009261700000000, -0.0001293200000000, 0.0000500100000000 ] - [ -0.0006725900000000, -0.0006004200000000, 0.0004449000000000 ] - [ 0.0007905400000000, 0.0002050900000000, -0.0001054400000000 ] - [ -0.0008960700000000, 0.0010428900000000, 0.0005534500000000 ] - [ 0.0004718800000000, -0.0000573800000000, -0.0000804800000000 ] - [ 0.0034269000000000, 0.0017315300000000, 0.0002297400000000 ] - [ 0.0093113100000000, -0.0060592800000000, 0.0075467400000000 ] - [ 0.0002425800000000, -0.0001676700000000, -0.0000246600000000 ] - [ -0.0001354100000000, 0.0006783100000000, -0.0000002900000000 ] - [ 0.0011066900000000, -0.0003620300000000, 0.0004047500000000 ] - [ -0.0009852100000000, -0.0001770500000000, -0.0007400600000000 ] - [ 0.0002276600000000, -0.0000757100000000, 0.0000258200000000 ] - [ -0.0001855100000000, 0.0003063500000000, -0.0000530900000000 ] - [ -0.0827260300000000, -0.0460026200000000, -0.0587960000000000 ] - [ 0.0046226600000000, 0.0033814600000000, -0.0005228600000000 ] - [ 0.0027582400000000, 0.0033830300000000, -0.0009928700000000 ] - [ 0.0036148900000000, 0.0033147600000000, -0.0006178900000000 ] - [ 0.0025077100000000, 0.0029856400000000, -0.0005026400000000 ] - [ 0.0039701100000000, 0.0034647800000000, -0.0004134900000000 ] - [ 0.0029130200000000, 0.0034652500000000, -0.0006830100000000 ] - [ 0.0036160600000000, 0.0033234400000000, -0.0004866000000000 ] - [ -0.0036523100000000, -0.0036939300000000, -0.0007468000000000 ] - [ -0.0025991500000000, -0.0027311400000000, -0.0008248600000000 ] - [ 0.0009128300000000, 0.0054536800000000, 0.0019262000000000 ] - [ -0.0017780500000000, -0.0036951500000000, -0.0008188600000000 ] - [ -0.0036112500000000, -0.0034094900000000, -0.0005259900000000 ] - [ -0.0028799900000000, -0.0030604600000000, -0.0007152500000000 ] - [ -0.0039110700000000, -0.0038155900000000, 0.0010495100000000 ] - [ -0.0029815100000000, -0.0034104600000000, -0.0007452700000000 ] - [ 0.0060239000000000, -0.0055903700000000, -0.0000874500000000 ] - [ 0.0060491400000000, -0.0017245900000000, -0.0013026100000000 ] - [ 0.0032743800000000, -0.0029299600000000, -0.0008138800000000 ] - [ 0.0032721500000000, -0.0034411100000000, -0.0009127500000000 ] - [ 0.0032758400000000, -0.0033541400000000, -0.0006208100000000 ] - [ 0.0032703200000000, -0.0033873300000000, -0.0001903300000000 ] - [ 0.0032447700000000, -0.0027294200000000, -0.0003887400000000 ] - [ 0.0032419300000000, -0.0031907600000000, -0.0006579000000000 ] - [ -0.0041417300000000, 0.0056071600000000, -0.0012930800000000 ] - [ -0.0026047200000000, 0.0029315900000000, -0.0008301600000000 ] - [ -0.0041458600000000, 0.0017354700000000, -0.0010343600000000 ] - [ -0.0026040300000000, 0.0034394300000000, -0.0007321400000000 ] - [ -0.0039156400000000, 0.0033504700000000, -0.0000122300000000 ] - [ -0.0023044400000000, 0.0027348300000000, -0.0017073800000000 ] - [ -0.0039154300000000, 0.0033869400000000, -0.0002747200000000 ] - [ -0.0022998300000000, 0.0031925400000000, -0.0004448200000000 ] - [ -0.0020071300000000, 0.0006550100000000, 0.0031291100000000 ] - [ 0.0044805900000000, 0.0033621400000000, 0.0006093300000000 ] - [ 0.0028265600000000, 0.0033651600000000, 0.0008803300000000 ] - [ 0.0035802100000000, 0.0032998300000000, 0.0006258000000000 ] - [ -0.0024129000000000, -0.0007054800000000, 0.0004671900000000 ] - [ 0.0041107700000000, 0.0034798000000000, 0.0003901000000000 ] - [ 0.0028164500000000, 0.0034796200000000, 0.0007982100000000 ] - [ 0.0036303200000000, 0.0033226500000000, 0.0004720700000000 ] - [ -0.0038253700000000, 0.0075242500000000, 0.0031445500000000 ] - [ -0.0025973500000000, 0.0029090100000000, 0.0009676900000000 ] - [ -0.0038388300000000, 0.0028827900000000, 0.0006248100000000 ] - [ -0.0025962400000000, 0.0033671800000000, 0.0006125900000000 ] - [ -0.0045070500000000, 0.0036156800000000, -0.0002645400000000 ] - [ -0.0025765300000000, 0.0028909800000000, 0.0012100000000000 ] - [ -0.0045063200000000, 0.0031606500000000, 0.0002730200000000 ] - [ -0.0025737600000000, 0.0033360300000000, 0.0006909500000000 ] - [ -0.0037451800000000, -0.0037284600000000, 0.0005064900000000 ] - [ -0.0026551900000000, -0.0028073900000000, 0.0009893300000000 ] - [ -0.0042146900000000, -0.0019584800000000, -0.0003690600000000 ] - [ -0.0017238000000000, -0.0037281700000000, 0.0015255100000000 ] - [ -0.0034313200000000, -0.0037697800000000, 0.0008557800000000 ] - [ -0.0027552500000000, -0.0029103100000000, 0.0004921400000000 ] - [ -0.0043390000000000, 0.0022226200000000, 0.0115387300000000 ] - [ -0.0017197900000000, -0.0037719900000000, -0.0001988800000000 ] - [ 0.0063828900000000, -0.0074737800000000, -0.0037850800000000 ] - [ 0.0064045500000000, -0.0028752600000000, 0.0031624300000000 ] - [ 0.0032077300000000, -0.0029066000000000, 0.0006385400000000 ] - [ 0.0032050900000000, -0.0033679700000000, 0.0010432000000000 ] - [ 0.0036216900000000, -0.0036186500000000, 0.0010673300000000 ] - [ 0.0036171200000000, -0.0031611600000000, -0.0004027800000000 ] - [ 0.0034003400000000, -0.0028883100000000, 0.0006433300000000 ] - [ 0.0033986700000000, -0.0033358500000000, 0.0003459300000000 ] - [ 0.0439729200000000, 0.0316805900000000, 0.0273947900000000 ] - [ -0.0001572600000000, -0.0006921700000000, 0.0000441300000000 ] - [ 0.0000729200000000, 0.0001814400000000, 0.0000945600000000 ] - [ -0.0001039200000000, -0.0002049700000000, 0.0001153700000000 ] - [ 0.0003414400000000, 0.0009145600000000, -0.0005025400000000 ] - [ -0.0000576400000000, -0.0004416900000000, -0.0002439600000000 ] - [ 0.0000170700000000, 0.0002084000000000, -0.0000369000000000 ] - [ -0.0000799500000000, -0.0001907400000000, -0.0001069500000000 ] - [ -0.0002957000000000, 0.0003981700000000, -0.0005507800000000 ] - [ 0.0015311600000000, 0.0008439100000000, 0.0004963500000000 ] - [ 0.0001792900000000, 0.0002180900000000, 0.0000607100000000 ] - [ -0.0002885600000000, -0.0001919800000000, 0.0004773200000000 ] - [ -0.0007056800000000, 0.0001938400000000, 0.0012751300000000 ] - [ 0.0002207100000000, 0.0000785800000000, -0.0013552600000000 ] - [ 0.0000682500000000, 0.0000687100000000, -0.0000865500000000 ] - [ 0.0000665900000000, -0.0001718600000000, -0.0002176600000000 ] - [ 0.0032524200000000, 0.0014349400000000, -0.0007954900000000 ] - [ -0.0014792500000000, -0.0002585900000000, 0.0003242200000000 ] - [ 0.0010046700000000, -0.0019677800000000, 0.0005703100000000 ] - [ -0.0006023800000000, 0.0002858000000000, 0.0000886100000000 ] - [ 0.0013672300000000, 0.0001709800000000, -0.0000411400000000 ] - [ -0.0010367600000000, -0.0002277200000000, -0.0003376200000000 ] - [ 0.0005052800000000, -0.0002036900000000, -0.0002668500000000 ] - [ -0.0004486100000000, 0.0001283400000000, -0.0001554500000000 ] - [ -0.0023049600000000, 0.0000912100000000, -0.0002172900000000 ] - [ -0.0006058300000000, 0.0022737200000000, 0.0048448100000000 ] - [ -0.0001939600000000, 0.0000778300000000, 0.0000501700000000 ] - [ 0.0001451000000000, -0.0007037600000000, 0.0002415000000000 ] - [ -0.0006299300000000, -0.0002908700000000, 0.0004848900000000 ] - [ 0.0003841100000000, 0.0005444200000000, -0.0018051900000000 ] - [ -0.0001112900000000, 0.0001487900000000, -0.0000533300000000 ] - [ -0.0000064100000000, -0.0005087500000000, -0.0003357600000000 ] - [ -0.0026842500000000, -0.0009150700000000, 0.0001755400000000 ] - [ -0.0047754900000000, -0.0051963900000000, -0.0003624300000000 ] - [ -0.0034808600000000, -0.0049182300000000, 0.0012158100000000 ] - [ -0.0042147000000000, 0.0006221100000000, -0.0002701500000000 ] - [ -0.0023801900000000, -0.0021113400000000, -0.0001729000000000 ] - [ -0.0031691200000000, -0.0032613700000000, 0.0005683100000000 ] - [ -0.0048952300000000, -0.0045224600000000, -0.0025524700000000 ] - [ -0.0024661500000000, -0.0019501500000000, 0.0005384800000000 ] - [ 0.0090466000000000, 0.0001299500000000, 0.0007064000000000 ] - [ -0.0021280500000000, -0.0029802500000000, -0.0005459400000000 ] - [ 0.0031097300000000, -0.0028141300000000, 0.0001149800000000 ] - [ 0.0021119300000000, -0.0026494000000000, -0.0000932500000000 ] - [ 0.0025423600000000, -0.0007940900000000, -0.0019529700000000 ] - [ 0.0016728000000000, -0.0024708100000000, 0.0006407900000000 ] - [ 0.0028657300000000, -0.0031692500000000, -0.0001302000000000 ] - [ 0.0023051600000000, -0.0026554800000000, 0.0001100400000000 ] - [ 0.0000752000000000, 0.0016290600000000, 0.0001176500000000 ] - [ -0.0037955300000000, 0.0027518100000000, -0.0000425700000000 ] - [ 0.0066982700000000, 0.0062494100000000, 0.0008062800000000 ] - [ -0.0048983500000000, 0.0026061500000000, -0.0000294700000000 ] - [ -0.0014163500000000, 0.0022894800000000, 0.0000301700000000 ] - [ -0.0036121000000000, 0.0029464300000000, 0.0001113200000000 ] - [ 0.0010390200000000, 0.0022194300000000, -0.0020376100000000 ] - [ -0.0040977100000000, 0.0029377400000000, 0.0002121500000000 ] - [ 0.0216093000000000, 0.0122163600000000, 0.0112251800000000 ] - [ -0.0003475000000000, 0.0029157400000000, -0.0000013500000000 ] - [ 0.0033837900000000, 0.0028611100000000, -0.0000667800000000 ] - [ 0.0018473000000000, 0.0023525300000000, 0.0000698700000000 ] - [ 0.0047683100000000, 0.0033760500000000, -0.0001477300000000 ] - [ 0.0013045700000000, 0.0023713200000000, 0.0000064100000000 ] - [ 0.0035166800000000, 0.0024227500000000, 0.0000392300000000 ] - [ 0.0017878100000000, 0.0022359000000000, -0.0000407000000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0045616800000000, 0.0039103400000000, 0.0025507200000000 ] - [ -0.0016494500000000, -0.0005953200000000, -0.0001590600000000 ] - [ 0.0012805800000000, 0.0004464700000000, 0.0004813600000000 ] - [ -0.0009250900000000, 0.0001272200000000, -0.0000491200000000 ] - [ 0.0006720600000000, 0.0005961600000000, -0.0004416900000000 ] - [ -0.0007907400000000, -0.0002047700000000, 0.0001055900000000 ] - [ 0.0008939800000000, -0.0010393700000000, -0.0005526100000000 ] - [ -0.0004710000000000, 0.0000558900000000, 0.0000795900000000 ] - [ -0.0034387400000000, -0.0017444700000000, -0.0002381600000000 ] - [ -0.0092491400000000, 0.0059963200000000, -0.0074742400000000 ] - [ -0.0002390800000000, 0.0001693700000000, 0.0000243900000000 ] - [ 0.0001322500000000, -0.0006741300000000, -0.0000004400000000 ] - [ -0.0010977600000000, 0.0003583900000000, -0.0004015000000000 ] - [ 0.0009770300000000, 0.0001778800000000, 0.0007310700000000 ] - [ -0.0002245800000000, 0.0000773900000000, -0.0000252600000000 ] - [ 0.0001836000000000, -0.0003043100000000, 0.0000531400000000 ] - [ 0.0895879900000000, 0.0530097700000000, 0.0575822900000000 ] - [ 0.0018777600000000, 0.0031162600000000, -0.0008528000000000 ] - [ 0.0037394700000000, 0.0031178300000000, -0.0003797400000000 ] - [ 0.0028852900000000, 0.0031856800000000, -0.0007560600000000 ] - [ 0.0039889600000000, 0.0035140400000000, -0.0008706900000000 ] - [ 0.0025303100000000, 0.0030338800000000, -0.0009594900000000 ] - [ 0.0035844400000000, 0.0030343000000000, -0.0006914100000000 ] - [ 0.0028839300000000, 0.0031775800000000, -0.0008868200000000 ] - [ -0.0028444000000000, -0.0028069600000000, -0.0006279900000000 ] - [ -0.0038993100000000, -0.0037649900000000, -0.0005504700000000 ] - [ -0.0074697000000000, -0.0121292900000000, -0.0033593600000000 ] - [ -0.0047166900000000, -0.0028082000000000, -0.0005509000000000 ] - [ -0.0028869800000000, -0.0030896400000000, -0.0008481000000000 ] - [ -0.0036195200000000, -0.0034372900000000, -0.0006585500000000 ] - [ -0.0025789400000000, -0.0026752900000000, -0.0024311500000000 ] - [ -0.0035189000000000, -0.0030906500000000, -0.0006293200000000 ] - [ 0.0004440400000000, -0.0008830200000000, -0.0012943700000000 ] - [ 0.0004695200000000, -0.0047585200000000, -0.0000689300000000 ] - [ 0.0032271500000000, -0.0035686400000000, -0.0005592500000000 ] - [ 0.0032251600000000, -0.0030591300000000, -0.0004615900000000 ] - [ 0.0032320500000000, -0.0031521800000000, -0.0007468200000000 ] - [ 0.0032265300000000, -0.0031122200000000, -0.0011828000000000 ] - [ 0.0032560400000000, -0.0037656000000000, -0.0009837600000000 ] - [ 0.0032533000000000, -0.0033039900000000, -0.0007233900000000 ] - [ -0.0023668900000000, 0.0009000000000000, -0.0000867400000000 ] - [ -0.0038925400000000, 0.0035703800000000, -0.0005459100000000 ] - [ -0.0023711600000000, 0.0047692200000000, -0.0003281800000000 ] - [ -0.0038917500000000, 0.0030571200000000, -0.0006429200000000 ] - [ -0.0025863700000000, 0.0031484300000000, -0.0013586600000000 ] - [ -0.0042011600000000, 0.0037711400000000, 0.0003483000000000 ] - [ -0.0025862500000000, 0.0031117900000000, -0.0011008200000000 ] - [ -0.0041963200000000, 0.0033055100000000, -0.0009299300000000 ] - [ 0.0085185000000000, 0.0058474800000000, -0.0018478700000000 ] - [ 0.0020178000000000, 0.0031341200000000, 0.0007678400000000 ] - [ 0.0036716100000000, 0.0031370900000000, 0.0004931200000000 ] - [ 0.0029199700000000, 0.0032006900000000, 0.0007485700000000 ] - [ 0.0089223800000000, 0.0072456200000000, 0.0009320400000000 ] - [ 0.0023912800000000, 0.0030197700000000, 0.0009829200000000 ] - [ 0.0036816600000000, 0.0030195200000000, 0.0005760800000000 ] - [ 0.0028696600000000, 0.0031784400000000, 0.0009019400000000 ] - [ -0.0026800000000000, -0.0009837600000000, -0.0017460000000000 ] - [ -0.0039014500000000, 0.0035939800000000, 0.0004040800000000 ] - [ -0.0026935700000000, 0.0036384400000000, 0.0007178200000000 ] - [ -0.0039002400000000, 0.0031288700000000, 0.0007634500000000 ] - [ -0.0019964900000000, 0.0028837900000000, 0.0016355300000000 ] - [ -0.0039244100000000, 0.0036115700000000, 0.0001602000000000 ] - [ -0.0019958900000000, 0.0033311800000000, 0.0010968700000000 ] - [ -0.0039214100000000, 0.0031625300000000, 0.0006830100000000 ] - [ -0.0027501200000000, -0.0027752900000000, 0.0008646100000000 ] - [ -0.0038431000000000, -0.0036890700000000, 0.0003860300000000 ] - [ -0.0022657200000000, -0.0045551000000000, 0.0017484300000000 ] - [ -0.0047724300000000, -0.0027749400000000, -0.0001473600000000 ] - [ -0.0030665500000000, -0.0027312800000000, 0.0005217000000000 ] - [ -0.0037446500000000, -0.0035874300000000, 0.0008817900000000 ] - [ -0.0021351900000000, -0.0087626900000000, -0.0102626100000000 ] - [ -0.0047648200000000, -0.0027334400000000, 0.0015623500000000 ] - [ 0.0000805100000000, 0.0010343100000000, 0.0052115100000000 ] - [ 0.0001028500000000, -0.0036309100000000, -0.0017820300000000 ] - [ 0.0032937300000000, -0.0035915200000000, 0.0007342900000000 ] - [ 0.0032912100000000, -0.0031300000000000, 0.0003333900000000 ] - [ 0.0028854200000000, -0.0028869200000000, 0.0003066500000000 ] - [ 0.0028807900000000, -0.0033315900000000, 0.0017737900000000 ] - [ 0.0031005500000000, -0.0036088300000000, 0.0007306500000000 ] - [ 0.0030990600000000, -0.0031626600000000, 0.0010306700000000 ] - [ -0.0442853300000000, -0.0325054900000000, -0.0283526000000000 ] - [ 0.0001565800000000, 0.0006888000000000, -0.0000440100000000 ] - [ -0.0000724500000000, -0.0001813900000000, -0.0000954900000000 ] - [ 0.0001032900000000, 0.0002047100000000, -0.0001150700000000 ] - [ -0.0003613100000000, -0.0009369200000000, 0.0004866800000000 ] - [ 0.0000582700000000, 0.0004412600000000, 0.0002422000000000 ] - [ -0.0000173800000000, -0.0002083600000000, 0.0000377700000000 ] - [ 0.0000794000000000, 0.0001906900000000, 0.0001065700000000 ] - [ 0.0002987700000000, -0.0003983000000000, 0.0005582600000000 ] - [ -0.0015303200000000, -0.0008504100000000, -0.0004912500000000 ] - [ -0.0001791700000000, -0.0002174900000000, -0.0000602600000000 ] - [ 0.0002863200000000, 0.0001906600000000, -0.0004817300000000 ] - [ 0.0007085000000000, -0.0001911700000000, -0.0012937400000000 ] - [ -0.0002211200000000, -0.0000771900000000, 0.0013471400000000 ] - [ -0.0000692100000000, -0.0000675800000000, 0.0000859800000000 ] - [ -0.0000670800000000, 0.0001665200000000, 0.0002268000000000 ] - [ -0.0032875000000000, -0.0013870700000000, 0.0007721400000000 ] - [ 0.0014774700000000, 0.0002565300000000, -0.0003219300000000 ] - [ -0.0010025400000000, 0.0019636100000000, -0.0005734300000000 ] - [ 0.0006011400000000, -0.0002829800000000, -0.0000873500000000 ] - [ -0.0013703500000000, -0.0001664600000000, 0.0000463300000000 ] - [ 0.0010381600000000, 0.0002273200000000, 0.0003360600000000 ] - [ -0.0005073000000000, 0.0001998800000000, 0.0002699300000000 ] - [ 0.0004495300000000, -0.0001275900000000, 0.0001540300000000 ] - [ 0.0022887800000000, -0.0000869900000000, 0.0002250500000000 ] - [ 0.0007705500000000, -0.0023302800000000, -0.0049333200000000 ] - [ 0.0001912800000000, -0.0000802100000000, -0.0000501600000000 ] - [ -0.0001431100000000, 0.0007023400000000, -0.0002412800000000 ] - [ 0.0006287900000000, 0.0002984400000000, -0.0004935500000000 ] - [ -0.0003740100000000, -0.0005408500000000, 0.0018028100000000 ] - [ 0.0001086200000000, -0.0001530200000000, 0.0000537000000000 ] - [ 0.0000074500000000, 0.0005046700000000, 0.0003348900000000 ] - [ -0.0025786400000000, -0.0043358300000000, -0.0001758000000000 ] - [ -0.0004750500000000, -0.0000634000000000, 0.0003629100000000 ] - [ -0.0017728200000000, -0.0003169500000000, -0.0012131300000000 ] - [ -0.0010201300000000, -0.0058486100000000, 0.0002652400000000 ] - [ -0.0028692900000000, -0.0031315000000000, 0.0001692900000000 ] - [ -0.0020713200000000, -0.0019820700000000, -0.0005672600000000 ] - [ -0.0003555800000000, -0.0007295300000000, 0.0025480900000000 ] - [ -0.0027725100000000, -0.0032820700000000, -0.0005295800000000 ] - [ -0.0044626300000000, -0.0053826700000000, -0.0002873700000000 ] - [ 0.0073557700000000, -0.0022598800000000, 0.0005392600000000 ] - [ 0.0021267700000000, -0.0024316400000000, -0.0001152600000000 ] - [ 0.0031312100000000, -0.0025931600000000, 0.0000923300000000 ] - [ 0.0026851400000000, -0.0044323200000000, 0.0019375200000000 ] - [ 0.0035662100000000, -0.0027720200000000, -0.0006350000000000 ] - [ 0.0023735800000000, -0.0020740700000000, 0.0001309600000000 ] - [ 0.0029376500000000, -0.0025882900000000, -0.0001084900000000 ] - [ -0.0052972000000000, 0.0036167400000000, -0.0001146100000000 ] - [ -0.0014457300000000, 0.0024839400000000, 0.0000433700000000 ] - [ -0.0119080300000000, -0.0010725300000000, -0.0007755700000000 ] - [ -0.0003451600000000, 0.0026418700000000, 0.0000281300000000 ] - [ -0.0038205600000000, 0.0029507900000000, -0.0000297600000000 ] - [ -0.0016270000000000, 0.0022898900000000, -0.0001131500000000 ] - [ -0.0062690600000000, 0.0030136900000000, 0.0020437500000000 ] - [ -0.0011501200000000, 0.0023066900000000, -0.0002094100000000 ] - [ -0.0159245600000000, -0.0064040700000000, -0.0105849100000000 ] - [ 0.0055997400000000, 0.0023232300000000, 0.0000030800000000 ] - [ 0.0018635100000000, 0.0023708900000000, 0.0000636700000000 ] - [ 0.0033902200000000, 0.0028878800000000, -0.0000698300000000 ] - [ 0.0004886500000000, 0.0018724000000000, 0.0001434900000000 ] - [ 0.0039332800000000, 0.0028744300000000, -0.0000087300000000 ] - [ 0.0017261800000000, 0.0028171000000000, -0.0000363300000000 ] - [ 0.0034512100000000, 0.0030030300000000, 0.0000410400000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0038191500000000, 0.0070807800000000, 0.0008192200000000 ] - [ 0.0003599700000000, 0.0003380500000000, -0.0003357000000000 ] - [ -0.0017206300000000, -0.0020147100000000, -0.0008728400000000 ] - [ 0.0003981700000000, -0.0001822800000000, -0.0001221500000000 ] - [ -0.0000276100000000, -0.0008922700000000, 0.0012815200000000 ] - [ 0.0000141300000000, -0.0001771600000000, 0.0002638400000000 ] - [ -0.0008241700000000, 0.0015430300000000, 0.0010450500000000 ] - [ 0.0002068200000000, 0.0002814700000000, 0.0001472600000000 ] - [ -0.0020147100000000, -0.0017206300000000, -0.0008728400000000 ] - [ 0.0070807800000000, -0.0038191500000000, 0.0008192200000000 ] - [ -0.0001822800000000, 0.0003981700000000, -0.0001221500000000 ] - [ 0.0003380500000000, 0.0003599700000000, -0.0003357000000000 ] - [ 0.0015430300000000, -0.0008241700000000, 0.0010450500000000 ] - [ -0.0008922700000000, -0.0000276100000000, 0.0012815200000000 ] - [ 0.0002814700000000, 0.0002068200000000, 0.0001472600000000 ] - [ -0.0001771600000000, 0.0000141300000000, 0.0002638400000000 ] - [ -0.0542947800000000, -0.0542947800000000, -0.1371832300000000 ] - [ 0.0034141200000000, 0.0029429900000000, -0.0014164500000000 ] - [ 0.0029429900000000, 0.0034141200000000, -0.0014164500000000 ] - [ 0.0033185800000000, 0.0033185800000000, -0.0008880300000000 ] - [ 0.0034346000000000, 0.0034346000000000, 0.0016068200000000 ] - [ 0.0035215600000000, 0.0032538700000000, -0.0000927200000000 ] - [ 0.0032538700000000, 0.0035215600000000, -0.0000927200000000 ] - [ 0.0034496200000000, 0.0034496200000000, -0.0004399700000000 ] - [ -0.0031896900000000, -0.0031161900000000, -0.0017357400000000 ] - [ -0.0031122800000000, -0.0031122800000000, -0.0011740200000000 ] - [ -0.0058521000000000, -0.0058521000000000, -0.0103489300000000 ] - [ -0.0031161900000000, -0.0031896900000000, -0.0017357400000000 ] - [ -0.0034113700000000, -0.0031920500000000, -0.0000657400000000 ] - [ -0.0032215500000000, -0.0032215500000000, -0.0003919200000000 ] - [ -0.0049942500000000, -0.0049942500000000, 0.0030031700000000 ] - [ -0.0031920500000000, -0.0034113700000000, -0.0000657400000000 ] - [ 0.0026388300000000, -0.0026464900000000, -0.0034093900000000 ] - [ 0.0038505200000000, -0.0029001500000000, -0.0034095000000000 ] - [ 0.0030243900000000, -0.0031083000000000, -0.0012863100000000 ] - [ 0.0031216800000000, -0.0032048600000000, -0.0012875900000000 ] - [ 0.0037452600000000, -0.0039221100000000, 0.0005809200000000 ] - [ 0.0033123100000000, -0.0036626800000000, 0.0005816000000000 ] - [ 0.0032818700000000, -0.0022234300000000, 0.0001466900000000 ] - [ 0.0035478600000000, -0.0034929000000000, 0.0001493700000000 ] - [ -0.0029001500000000, 0.0038505200000000, -0.0034095000000000 ] - [ -0.0032048600000000, 0.0031216800000000, -0.0012875900000000 ] - [ -0.0026464900000000, 0.0026388300000000, -0.0034093900000000 ] - [ -0.0031083000000000, 0.0030243900000000, -0.0012863100000000 ] - [ -0.0036626800000000, 0.0033123100000000, 0.0005816000000000 ] - [ -0.0034929000000000, 0.0035478600000000, 0.0001493700000000 ] - [ -0.0039221100000000, 0.0037452600000000, 0.0005809200000000 ] - [ -0.0022234300000000, 0.0032818700000000, 0.0001466900000000 ] - [ 0.0007483000000000, 0.0007483000000000, 0.0143003300000000 ] - [ 0.0033294500000000, 0.0030565500000000, 0.0007813400000000 ] - [ 0.0030565500000000, 0.0033294500000000, 0.0007813400000000 ] - [ 0.0033109700000000, 0.0033109700000000, 0.0006955700000000 ] - [ 0.0034568900000000, 0.0034568900000000, 0.0062319600000000 ] - [ 0.0035450200000000, 0.0031386500000000, 0.0006792400000000 ] - [ 0.0031386500000000, 0.0035450200000000, 0.0006792400000000 ] - [ 0.0034640700000000, 0.0034640700000000, 0.0006264100000000 ] - [ -0.0033037400000000, 0.0077612300000000, 0.0033252500000000 ] - [ -0.0033253800000000, 0.0032974400000000, 0.0008452400000000 ] - [ -0.0008037000000000, 0.0007784000000000, 0.0033114000000000 ] - [ -0.0029673900000000, 0.0028944300000000, 0.0008464600000000 ] - [ -0.0036599900000000, 0.0028682900000000, 0.0010351500000000 ] - [ -0.0032453800000000, 0.0032927600000000, 0.0005287500000000 ] - [ -0.0041985400000000, 0.0043382200000000, 0.0010350600000000 ] - [ -0.0027268600000000, 0.0035915300000000, 0.0005275100000000 ] - [ -0.0034284700000000, -0.0024140900000000, 0.0010104700000000 ] - [ -0.0029474700000000, -0.0029474700000000, 0.0007033700000000 ] - [ -0.0043097100000000, -0.0043097100000000, 0.0010047900000000 ] - [ -0.0024140900000000, -0.0034284700000000, 0.0010104700000000 ] - [ -0.0030825100000000, -0.0041289000000000, 0.0011886100000000 ] - [ -0.0034450100000000, -0.0034450100000000, 0.0008908100000000 ] - [ 0.0075648000000000, 0.0075648000000000, 0.0114699100000000 ] - [ -0.0041289000000000, -0.0030825100000000, 0.0011886100000000 ] - [ 0.0007784000000000, -0.0008037000000000, 0.0033114000000000 ] - [ 0.0077612300000000, -0.0033037400000000, 0.0033252500000000 ] - [ 0.0028944300000000, -0.0029673900000000, 0.0008464600000000 ] - [ 0.0032974400000000, -0.0033253800000000, 0.0008452400000000 ] - [ 0.0043382200000000, -0.0041985400000000, 0.0010350600000000 ] - [ 0.0028682900000000, -0.0036599900000000, 0.0010351500000000 ] - [ 0.0035915300000000, -0.0027268600000000, 0.0005275100000000 ] - [ 0.0032927600000000, -0.0032453800000000, 0.0005287500000000 ] - [ 0.0290653600000000, 0.0290653600000000, 0.0733156100000000 ] - [ 0.0000469500000000, 0.0000870700000000, 0.0004188000000000 ] - [ 0.0000870700000000, 0.0000469500000000, 0.0004188000000000 ] - [ -0.0000292200000000, -0.0000292200000000, 0.0001507500000000 ] - [ 0.0019452700000000, 0.0019452700000000, -0.0014445800000000 ] - [ 0.0000710900000000, -0.0001619200000000, -0.0003830500000000 ] - [ -0.0001619200000000, 0.0000710900000000, -0.0003830500000000 ] - [ -0.0000657900000000, -0.0000657900000000, -0.0001515200000000 ] - [ 0.0000414300000000, 0.0000660200000000, 0.0006825600000000 ] - [ -0.0007588400000000, -0.0007588400000000, 0.0011311100000000 ] - [ 0.0001460300000000, 0.0001460300000000, 0.0003911900000000 ] - [ 0.0000660200000000, 0.0000414300000000, 0.0006825600000000 ] - [ 0.0004132700000000, -0.0000809900000000, -0.0010891700000000 ] - [ 0.0001373400000000, 0.0001373400000000, -0.0018258400000000 ] - [ -0.0000279600000000, -0.0000279600000000, -0.0004815700000000 ] - [ -0.0000809900000000, 0.0004132700000000, -0.0010891700000000 ] - [ -0.0012859600000000, 0.0026364000000000, 0.0018378600000000 ] - [ 0.0002732600000000, 0.0000115200000000, 0.0003428900000000 ] - [ 0.0005510000000000, -0.0025418300000000, 0.0017061800000000 ] - [ -0.0001700700000000, -0.0001542500000000, 0.0002699200000000 ] - [ 0.0006846200000000, -0.0009515900000000, -0.0021268500000000 ] - [ -0.0004551400000000, -0.0001504700000000, -0.0004417400000000 ] - [ 0.0004159600000000, 0.0005137800000000, -0.0010000500000000 ] - [ -0.0003443400000000, 0.0000200900000000, -0.0002681400000000 ] - [ -0.0025418300000000, 0.0005510000000000, 0.0017061800000000 ] - [ 0.0026364000000000, -0.0012859600000000, 0.0018378600000000 ] - [ -0.0001542500000000, -0.0001700700000000, 0.0002699200000000 ] - [ 0.0000115200000000, 0.0002732600000000, 0.0003428900000000 ] - [ 0.0005137800000000, 0.0004159600000000, -0.0010000500000000 ] - [ -0.0009515900000000, 0.0006846200000000, -0.0021268500000000 ] - [ 0.0000200900000000, -0.0003443400000000, -0.0002681400000000 ] - [ -0.0001504700000000, -0.0004551400000000, -0.0004417400000000 ] - [ -0.0010911700000000, -0.0039625500000000, 0.0009144300000000 ] - [ -0.0042447900000000, -0.0042447900000000, 0.0014110200000000 ] - [ -0.0021585400000000, -0.0021585400000000, 0.0015636100000000 ] - [ -0.0039625500000000, -0.0010911700000000, 0.0009144300000000 ] - [ -0.0031872000000000, -0.0023444600000000, -0.0008907600000000 ] - [ -0.0024484400000000, -0.0024484400000000, -0.0010991000000000 ] - [ -0.0054853900000000, -0.0054853900000000, -0.0044933000000000 ] - [ -0.0023444600000000, -0.0031872000000000, -0.0008907600000000 ] - [ 0.0060974000000000, -0.0028284900000000, 0.0074011200000000 ] - [ 0.0001715300000000, -0.0026632600000000, 0.0015626300000000 ] - [ 0.0031473700000000, -0.0027274800000000, 0.0003668100000000 ] - [ 0.0023673700000000, -0.0026630400000000, 0.0002882000000000 ] - [ 0.0012453200000000, 0.0007145500000000, -0.0048913100000000 ] - [ 0.0029404800000000, -0.0022329600000000, -0.0009802300000000 ] - [ 0.0026928700000000, -0.0034237700000000, -0.0003933400000000 ] - [ 0.0024905800000000, -0.0026768500000000, -0.0003291400000000 ] - [ -0.0026632600000000, 0.0001715300000000, 0.0015626300000000 ] - [ -0.0026630400000000, 0.0023673700000000, 0.0002882000000000 ] - [ -0.0028284900000000, 0.0060974000000000, 0.0074011200000000 ] - [ -0.0027274800000000, 0.0031473700000000, 0.0003668100000000 ] - [ -0.0022329600000000, 0.0029404800000000, -0.0009802300000000 ] - [ -0.0026768500000000, 0.0024905800000000, -0.0003291400000000 ] - [ 0.0007145500000000, 0.0012453200000000, -0.0048913100000000 ] - [ -0.0034237700000000, 0.0026928700000000, -0.0003933400000000 ] - [ 0.0194151400000000, 0.0194151400000000, 0.0265636700000000 ] - [ 0.0031713800000000, 0.0024782900000000, 0.0007266200000000 ] - [ 0.0024782900000000, 0.0031713800000000, 0.0007266200000000 ] - [ 0.0024267400000000, 0.0024267400000000, 0.0002171200000000 ] - [ 0.0041857800000000, 0.0041857800000000, -0.0035813400000000 ] - [ 0.0020409700000000, 0.0032960000000000, -0.0006217800000000 ] - [ 0.0032960000000000, 0.0020409700000000, -0.0006217800000000 ] - [ 0.0019813800000000, 0.0019813800000000, -0.0001704700000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0038044200000000, -0.0070645900000000, -0.0008594100000000 ] - [ -0.0003603500000000, -0.0003379900000000, 0.0003340500000000 ] - [ 0.0017109400000000, 0.0020044100000000, 0.0008696100000000 ] - [ -0.0003987100000000, 0.0001820900000000, 0.0001222300000000 ] - [ 0.0000290400000000, 0.0008935400000000, -0.0012759200000000 ] - [ -0.0000150700000000, 0.0001770100000000, -0.0002624100000000 ] - [ 0.0008285900000000, -0.0015480800000000, -0.0010458900000000 ] - [ -0.0002082000000000, -0.0002820300000000, -0.0001469400000000 ] - [ 0.0020044100000000, 0.0017109400000000, 0.0008696100000000 ] - [ -0.0070645900000000, 0.0038044200000000, -0.0008594100000000 ] - [ 0.0001820900000000, -0.0003987100000000, 0.0001222300000000 ] - [ -0.0003379900000000, -0.0003603500000000, 0.0003340500000000 ] - [ -0.0015480800000000, 0.0008285900000000, -0.0010458900000000 ] - [ 0.0008935400000000, 0.0000290400000000, -0.0012759200000000 ] - [ -0.0002820300000000, -0.0002082000000000, -0.0001469400000000 ] - [ 0.0001770100000000, -0.0000150700000000, -0.0002624100000000 ] - [ 0.0621152900000000, 0.0621152900000000, 0.1374357700000000 ] - [ 0.0030840900000000, 0.0035560300000000, 0.0000407500000000 ] - [ 0.0035560300000000, 0.0030840900000000, 0.0000407500000000 ] - [ 0.0031807600000000, 0.0031807600000000, -0.0004879000000000 ] - [ 0.0030664600000000, 0.0030664600000000, -0.0029748100000000 ] - [ 0.0029754700000000, 0.0032453200000000, -0.0012816200000000 ] - [ 0.0032453200000000, 0.0029754700000000, -0.0012816200000000 ] - [ 0.0030494600000000, 0.0030494600000000, -0.0009348200000000 ] - [ -0.0033085800000000, -0.0033842100000000, 0.0003609600000000 ] - [ -0.0033870600000000, -0.0033870600000000, -0.0002023300000000 ] - [ -0.0005663700000000, -0.0005663700000000, 0.0090657800000000 ] - [ -0.0033842100000000, -0.0033085800000000, 0.0003609600000000 ] - [ -0.0030887600000000, -0.0033073900000000, -0.0013086800000000 ] - [ -0.0032783400000000, -0.0032783400000000, -0.0009807300000000 ] - [ -0.0015132900000000, -0.0015132900000000, -0.0043662700000000 ] - [ -0.0033073900000000, -0.0030887600000000, -0.0013086800000000 ] - [ 0.0038728700000000, -0.0038529600000000, 0.0020210500000000 ] - [ 0.0026434600000000, -0.0036061900000000, 0.0020207800000000 ] - [ 0.0034758900000000, -0.0033927000000000, -0.0000875400000000 ] - [ 0.0033769300000000, -0.0032944500000000, -0.0000890400000000 ] - [ 0.0027525000000000, -0.0025751300000000, -0.0019546000000000 ] - [ 0.0031862500000000, -0.0028363700000000, -0.0019536600000000 ] - [ 0.0032160400000000, -0.0042786700000000, -0.0015243400000000 ] - [ 0.0029526900000000, -0.0030073200000000, -0.0015220000000000 ] - [ -0.0036061900000000, 0.0026434600000000, 0.0020207800000000 ] - [ -0.0032944500000000, 0.0033769300000000, -0.0000890400000000 ] - [ -0.0038529600000000, 0.0038728700000000, 0.0020210500000000 ] - [ -0.0033927000000000, 0.0034758900000000, -0.0000875400000000 ] - [ -0.0028363700000000, 0.0031862500000000, -0.0019536600000000 ] - [ -0.0030073200000000, 0.0029526900000000, -0.0015220000000000 ] - [ -0.0025751300000000, 0.0027525000000000, -0.0019546000000000 ] - [ -0.0042786700000000, 0.0032160400000000, -0.0015243400000000 ] - [ 0.0057269400000000, 0.0057269400000000, -0.0126870200000000 ] - [ 0.0031708000000000, 0.0034437300000000, 0.0005922100000000 ] - [ 0.0034437300000000, 0.0031708000000000, 0.0005922100000000 ] - [ 0.0031887800000000, 0.0031887800000000, 0.0006805000000000 ] - [ 0.0029917400000000, 0.0029917400000000, -0.0049674800000000 ] - [ 0.0029527600000000, 0.0033611900000000, 0.0006979000000000 ] - [ 0.0033611900000000, 0.0029527600000000, 0.0006979000000000 ] - [ 0.0030350000000000, 0.0030350000000000, 0.0007499000000000 ] - [ -0.0032104900000000, -0.0012347800000000, -0.0019211900000000 ] - [ -0.0031744900000000, 0.0032020600000000, 0.0005274900000000 ] - [ -0.0056935500000000, 0.0057228400000000, -0.0019353100000000 ] - [ -0.0035307200000000, 0.0036041900000000, 0.0005290700000000 ] - [ -0.0028362300000000, 0.0036292800000000, 0.0003449100000000 ] - [ -0.0032538000000000, 0.0032061300000000, 0.0008500300000000 ] - [ -0.0022988100000000, 0.0021623400000000, 0.0003449000000000 ] - [ -0.0037771900000000, 0.0029073600000000, 0.0008488700000000 ] - [ -0.0030702500000000, -0.0040867200000000, 0.0003633600000000 ] - [ -0.0035508800000000, -0.0035508800000000, 0.0006711100000000 ] - [ -0.0021926200000000, -0.0021926200000000, 0.0003590400000000 ] - [ -0.0040867200000000, -0.0030702500000000, 0.0003633600000000 ] - [ -0.0034165900000000, -0.0023677200000000, 0.0001856700000000 ] - [ -0.0030558700000000, -0.0030558700000000, 0.0004849600000000 ] - [ -0.0142378800000000, -0.0142378800000000, -0.0101810400000000 ] - [ -0.0023677200000000, -0.0034165900000000, 0.0001856700000000 ] - [ 0.0057228400000000, -0.0056935500000000, -0.0019353100000000 ] - [ -0.0012347800000000, -0.0032104900000000, -0.0019211900000000 ] - [ 0.0036041900000000, -0.0035307200000000, 0.0005290700000000 ] - [ 0.0032020600000000, -0.0031744900000000, 0.0005274900000000 ] - [ 0.0021623400000000, -0.0022988100000000, 0.0003449000000000 ] - [ 0.0036292800000000, -0.0028362300000000, 0.0003449100000000 ] - [ 0.0029073600000000, -0.0037771900000000, 0.0008488700000000 ] - [ 0.0032061300000000, -0.0032538000000000, 0.0008500300000000 ] - [ -0.0308337300000000, -0.0308337300000000, -0.0759496600000000 ] - [ -0.0000487700000000, -0.0000864700000000, -0.0004196300000000 ] - [ -0.0000864700000000, -0.0000487700000000, -0.0004196300000000 ] - [ 0.0000301600000000, 0.0000301600000000, -0.0001500100000000 ] - [ -0.0019175000000000, -0.0019175000000000, 0.0014612900000000 ] - [ -0.0000714000000000, 0.0001616400000000, 0.0003836700000000 ] - [ 0.0001616400000000, -0.0000714000000000, 0.0003836700000000 ] - [ 0.0000664600000000, 0.0000664600000000, 0.0001503600000000 ] - [ -0.0000426100000000, -0.0000640400000000, -0.0006850100000000 ] - [ 0.0007466600000000, 0.0007466600000000, -0.0011266400000000 ] - [ -0.0001452600000000, -0.0001452600000000, -0.0003931600000000 ] - [ -0.0000640400000000, -0.0000426100000000, -0.0006850100000000 ] - [ -0.0004102000000000, 0.0000781500000000, 0.0010927500000000 ] - [ -0.0001400100000000, -0.0001400100000000, 0.0018130300000000 ] - [ 0.0000268400000000, 0.0000268400000000, 0.0004818000000000 ] - [ 0.0000781500000000, -0.0004102000000000, 0.0010927500000000 ] - [ 0.0012375900000000, -0.0025086700000000, -0.0019252900000000 ] - [ -0.0002703200000000, -0.0000108800000000, -0.0003431600000000 ] - [ -0.0005551600000000, 0.0025423500000000, -0.0017137900000000 ] - [ 0.0001721700000000, 0.0001544100000000, -0.0002698100000000 ] - [ -0.0006803600000000, 0.0009415300000000, 0.0021237000000000 ] - [ 0.0004544500000000, 0.0001498800000000, 0.0004412300000000 ] - [ -0.0004163800000000, -0.0005095300000000, 0.0010011700000000 ] - [ 0.0003443500000000, -0.0000201500000000, 0.0002683400000000 ] - [ 0.0025423500000000, -0.0005551600000000, -0.0017137900000000 ] - [ -0.0025086700000000, 0.0012375900000000, -0.0019252900000000 ] - [ 0.0001544100000000, 0.0001721700000000, -0.0002698100000000 ] - [ -0.0000108800000000, -0.0002703200000000, -0.0003431600000000 ] - [ -0.0005095300000000, -0.0004163800000000, 0.0010011700000000 ] - [ 0.0009415300000000, -0.0006803600000000, 0.0021237000000000 ] - [ -0.0000201500000000, 0.0003443500000000, 0.0002683400000000 ] - [ 0.0001498800000000, 0.0004544500000000, 0.0004412300000000 ] - [ -0.0041561200000000, -0.0012728800000000, -0.0009112000000000 ] - [ -0.0010165500000000, -0.0010165500000000, -0.0014010400000000 ] - [ -0.0030845200000000, -0.0030845200000000, -0.0015545100000000 ] - [ -0.0012728800000000, -0.0041561200000000, -0.0009112000000000 ] - [ -0.0020526300000000, -0.0028969800000000, 0.0008885200000000 ] - [ -0.0027911600000000, -0.0027911600000000, 0.0010926900000000 ] - [ 0.0002515400000000, 0.0002515400000000, 0.0044998800000000 ] - [ -0.0028969800000000, -0.0020526300000000, 0.0008885200000000 ] - [ -0.0011677700000000, -0.0023694300000000, -0.0071706100000000 ] - [ 0.0050731700000000, -0.0025736700000000, -0.0015521400000000 ] - [ 0.0020916900000000, -0.0025130800000000, -0.0003673400000000 ] - [ 0.0028760600000000, -0.0025763500000000, -0.0002864400000000 ] - [ 0.0039957400000000, -0.0059688900000000, 0.0048830500000000 ] - [ 0.0023023100000000, -0.0030113000000000, 0.0009767600000000 ] - [ 0.0025486600000000, -0.0018122600000000, 0.0003942700000000 ] - [ 0.0027512000000000, -0.0025645600000000, 0.0003278200000000 ] - [ -0.0025736700000000, 0.0050731700000000, -0.0015521400000000 ] - [ -0.0025763500000000, 0.0028760600000000, -0.0002864400000000 ] - [ -0.0023694300000000, -0.0011677700000000, -0.0071706100000000 ] - [ -0.0025130800000000, 0.0020916900000000, -0.0003673400000000 ] - [ -0.0030113000000000, 0.0023023100000000, 0.0009767600000000 ] - [ -0.0025645600000000, 0.0027512000000000, 0.0003278200000000 ] - [ -0.0059688900000000, 0.0039957400000000, 0.0048830500000000 ] - [ -0.0018122600000000, 0.0025486600000000, 0.0003942700000000 ] - [ -0.0133463800000000, -0.0133463800000000, -0.0259524000000000 ] - [ 0.0020700900000000, 0.0027602800000000, -0.0007227300000000 ] - [ 0.0027602800000000, 0.0020700900000000, -0.0007227300000000 ] - [ 0.0028149100000000, 0.0028149100000000, -0.0002178000000000 ] - [ 0.0010530900000000, 0.0010530900000000, 0.0035723800000000 ] - [ 0.0032021200000000, 0.0019419400000000, 0.0006193700000000 ] - [ 0.0019419400000000, 0.0032021200000000, 0.0006193700000000 ] - [ 0.0032632300000000, 0.0032632300000000, 0.0001715600000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005755000000000, -0.0013204700000000, -0.0009719100000000 ] - [ -0.0001005100000000, -0.0000281900000000, -0.0000069100000000 ] - [ 0.0005777000000000, -0.0013087000000000, 0.0009639200000000 ] - [ -0.0001012200000000, -0.0000264400000000, 0.0000061400000000 ] - [ 0.0005755000000000, -0.0013204700000000, 0.0009719100000000 ] - [ -0.0001005100000000, -0.0000281900000000, 0.0000069100000000 ] - [ 0.0005777000000000, -0.0013087000000000, -0.0009639200000000 ] - [ -0.0001012200000000, -0.0000264400000000, -0.0000061400000000 ] - [ -0.0000399800000000, 0.0008994200000000, 0.0001436300000000 ] - [ -0.0000610200000000, 0.0008988500000000, -0.0001575000000000 ] - [ -0.0000486500000000, -0.0004205100000000, 0.0000134500000000 ] - [ -0.0000537600000000, -0.0004178000000000, -0.0000152500000000 ] - [ -0.0000399800000000, 0.0008994200000000, -0.0001436300000000 ] - [ -0.0000610200000000, 0.0008988500000000, 0.0001575000000000 ] - [ -0.0000486500000000, -0.0004205100000000, -0.0000134500000000 ] - [ -0.0000537600000000, -0.0004178000000000, 0.0000152500000000 ] - [ 0.0475662800000000, 0.0358482400000000, 0.0298494600000000 ] - [ 0.0030950700000000, 0.0034367800000000, -0.0006300200000000 ] - [ 0.0033306400000000, 0.0025667100000000, -0.0005890000000000 ] - [ 0.0031405200000000, 0.0030385800000000, -0.0007247100000000 ] - [ 0.0036060800000000, 0.0041816600000000, 0.0012555000000000 ] - [ 0.0031947400000000, 0.0034596800000000, -0.0006127200000000 ] - [ 0.0032730400000000, 0.0028148000000000, -0.0008376000000000 ] - [ 0.0031646200000000, 0.0030533800000000, -0.0007593600000000 ] - [ -0.0031824800000000, -0.0039461400000000, -0.0007633600000000 ] - [ -0.0033486600000000, -0.0034497600000000, -0.0006642500000000 ] - [ 0.0406882800000000, 0.0283357500000000, -0.0300284900000000 ] - [ -0.0034095100000000, -0.0030754300000000, -0.0007242800000000 ] - [ -0.0032362100000000, -0.0036969300000000, -0.0005159500000000 ] - [ -0.0033242700000000, -0.0034354100000000, -0.0006266100000000 ] - [ -0.0029007100000000, -0.0023286900000000, -0.0026080100000000 ] - [ -0.0033098200000000, -0.0030416400000000, -0.0007559600000000 ] - [ 0.0047816800000000, -0.0040917700000000, -0.0014341900000000 ] - [ 0.0029545000000000, -0.0030586200000000, -0.0006405900000000 ] - [ 0.0029599100000000, -0.0036461300000000, -0.0006255000000000 ] - [ 0.0034240300000000, -0.0034632400000000, -0.0005471100000000 ] - [ 0.0034641800000000, -0.0033207400000000, -0.0005565900000000 ] - [ 0.0025514100000000, -0.0030860900000000, -0.0002703500000000 ] - [ 0.0033121800000000, -0.0034421600000000, -0.0007794100000000 ] - [ 0.0033149200000000, -0.0033148000000000, -0.0007173000000000 ] - [ -0.0035395200000000, 0.0028538200000000, -0.0007503100000000 ] - [ -0.0030673900000000, 0.0030293300000000, -0.0008333200000000 ] - [ -0.0017181100000000, 0.0023951700000000, 0.0000678000000000 ] - [ -0.0035464900000000, 0.0034386000000000, -0.0007287800000000 ] - [ -0.0031900700000000, 0.0030682300000000, -0.0006015400000000 ] - [ -0.0031767900000000, 0.0031780900000000, -0.0006644800000000 ] - [ -0.0030275800000000, 0.0031702400000000, -0.0008272000000000 ] - [ -0.0039532800000000, 0.0034117600000000, -0.0011116400000000 ] - [ 0.0036060800000000, 0.0041816600000000, -0.0012555000000000 ] - [ 0.0031947400000000, 0.0034596800000000, 0.0006127200000000 ] - [ 0.0032730400000000, 0.0028148000000000, 0.0008376000000000 ] - [ 0.0031646200000000, 0.0030533800000000, 0.0007593600000000 ] - [ 0.0475662800000000, 0.0358482400000000, -0.0298494600000000 ] - [ 0.0030950700000000, 0.0034367800000000, 0.0006300200000000 ] - [ 0.0033306400000000, 0.0025667100000000, 0.0005890000000000 ] - [ 0.0031405200000000, 0.0030385800000000, 0.0007247100000000 ] - [ -0.0031900700000000, 0.0030682300000000, 0.0006015400000000 ] - [ -0.0031767900000000, 0.0031780900000000, 0.0006644800000000 ] - [ -0.0030275800000000, 0.0031702400000000, 0.0008272000000000 ] - [ -0.0039532800000000, 0.0034117600000000, 0.0011116400000000 ] - [ -0.0035395200000000, 0.0028538200000000, 0.0007503100000000 ] - [ -0.0030673900000000, 0.0030293300000000, 0.0008333200000000 ] - [ -0.0017181100000000, 0.0023951700000000, -0.0000678000000000 ] - [ -0.0035464900000000, 0.0034386000000000, 0.0007287800000000 ] - [ -0.0032362100000000, -0.0036969300000000, 0.0005159500000000 ] - [ -0.0033242700000000, -0.0034354100000000, 0.0006266100000000 ] - [ -0.0029007100000000, -0.0023286900000000, 0.0026080100000000 ] - [ -0.0033098200000000, -0.0030416400000000, 0.0007559600000000 ] - [ -0.0031824800000000, -0.0039461400000000, 0.0007633600000000 ] - [ -0.0033486600000000, -0.0034497600000000, 0.0006642500000000 ] - [ 0.0406882800000000, 0.0283357500000000, 0.0300284900000000 ] - [ -0.0034095100000000, -0.0030754300000000, 0.0007242800000000 ] - [ 0.0034641800000000, -0.0033207400000000, 0.0005565900000000 ] - [ 0.0025514100000000, -0.0030860900000000, 0.0002703500000000 ] - [ 0.0033121800000000, -0.0034421600000000, 0.0007794100000000 ] - [ 0.0033149200000000, -0.0033148000000000, 0.0007173000000000 ] - [ 0.0047816800000000, -0.0040917700000000, 0.0014341900000000 ] - [ 0.0029545000000000, -0.0030586200000000, 0.0006405900000000 ] - [ 0.0029599100000000, -0.0036461300000000, 0.0006255000000000 ] - [ 0.0034240300000000, -0.0034632400000000, 0.0005471100000000 ] - [ -0.2008307700000000, -0.1200953200000000, 0.0000000000000000 ] - [ 0.0001752000000000, 0.0000304200000000, 0.0000000000000000 ] - [ 0.0003758800000000, 0.0000316400000000, 0.0000000000000000 ] - [ 0.0000813700000000, 0.0000369700000000, 0.0000000000000000 ] - [ -0.0009730200000000, -0.0006457200000000, 0.0000000000000000 ] - [ -0.0001027000000000, 0.0000528700000000, 0.0000000000000000 ] - [ 0.0002218400000000, 0.0000524200000000, 0.0000000000000000 ] - [ 0.0000812800000000, 0.0000357500000000, 0.0000000000000000 ] - [ -0.0002611400000000, 0.0004935800000000, 0.0000000000000000 ] - [ -0.0002721300000000, -0.0005068200000000, 0.0000000000000000 ] - [ -0.0002707100000000, -0.0004942500000000, 0.0000000000000000 ] - [ -0.0002775700000000, 0.0005086400000000, 0.0000000000000000 ] - [ -0.0001298700000000, -0.0000429200000000, 0.0000000000000000 ] - [ -0.0001280900000000, 0.0000443300000000, 0.0000000000000000 ] - [ -0.0001257900000000, 0.0000437600000000, 0.0000000000000000 ] - [ -0.0001272600000000, -0.0000439800000000, 0.0000000000000000 ] - [ -0.0012762200000000, 0.0045209500000000, 0.0000000000000000 ] - [ 0.0001025500000000, -0.0000127600000000, 0.0000000000000000 ] - [ -0.0012677000000000, 0.0045291800000000, 0.0000000000000000 ] - [ 0.0000996400000000, -0.0000069100000000, 0.0000000000000000 ] - [ -0.0001429900000000, 0.0001625600000000, 0.0000000000000000 ] - [ 0.0001522900000000, 0.0000414400000000, 0.0000000000000000 ] - [ -0.0001429700000000, 0.0001599600000000, 0.0000000000000000 ] - [ 0.0001542400000000, 0.0000434500000000, 0.0000000000000000 ] - [ 0.0107873700000000, -0.0016210000000000, 0.0000000000000000 ] - [ 0.0110995000000000, -0.0016119800000000, 0.0000000000000000 ] - [ -0.0000112900000000, 0.0004825300000000, 0.0000000000000000 ] - [ -0.0000141500000000, 0.0004856400000000, 0.0000000000000000 ] - [ 0.0000914800000000, -0.0004396800000000, 0.0000000000000000 ] - [ 0.0000932400000000, -0.0004379900000000, 0.0000000000000000 ] - [ -0.0000029200000000, 0.0002657000000000, 0.0000000000000000 ] - [ -0.0000045600000000, 0.0002654400000000, 0.0000000000000000 ] - [ -0.0030827300000000, -0.0019512300000000, 0.0002773500000000 ] - [ -0.0021784600000000, -0.0020619600000000, 0.0001132800000000 ] - [ 0.0009644200000000, -0.0012878000000000, -0.0035392200000000 ] - [ -0.0028556500000000, -0.0030624300000000, -0.0002025700000000 ] - [ -0.0030827300000000, -0.0019512300000000, -0.0002773500000000 ] - [ -0.0021784600000000, -0.0020619600000000, -0.0001132800000000 ] - [ 0.0009644200000000, -0.0012878000000000, 0.0035392200000000 ] - [ -0.0028556500000000, -0.0030624300000000, 0.0002025700000000 ] - [ -0.0008130100000000, -0.0068776500000000, -0.0002831700000000 ] - [ 0.0030486200000000, -0.0030510000000000, -0.0000732100000000 ] - [ 0.0027155000000000, -0.0015517600000000, -0.0001666800000000 ] - [ 0.0025637900000000, -0.0022946200000000, -0.0000545400000000 ] - [ -0.0008130100000000, -0.0068776500000000, 0.0002831700000000 ] - [ 0.0030486200000000, -0.0030510000000000, 0.0000732100000000 ] - [ 0.0027155000000000, -0.0015517600000000, 0.0001666800000000 ] - [ 0.0025637900000000, -0.0022946200000000, 0.0000545400000000 ] - [ -0.0025221100000000, 0.0036920300000000, 0.0001693900000000 ] - [ -0.0026754100000000, 0.0029482300000000, 0.0000537800000000 ] - [ -0.0060401900000000, -0.0016577700000000, 0.0003219500000000 ] - [ -0.0021971200000000, 0.0021904300000000, 0.0000679600000000 ] - [ -0.0025221100000000, 0.0036920300000000, -0.0001693900000000 ] - [ -0.0026754100000000, 0.0029482300000000, -0.0000537800000000 ] - [ -0.0060401900000000, -0.0016577700000000, -0.0003219500000000 ] - [ -0.0021971200000000, 0.0021904300000000, -0.0000679600000000 ] - [ 0.0062502800000000, 0.0040003000000000, 0.0035961500000000 ] - [ 0.0023793000000000, 0.0021761500000000, 0.0001960200000000 ] - [ 0.0021560800000000, 0.0032814300000000, -0.0002758600000000 ] - [ 0.0030704400000000, 0.0031842800000000, -0.0001103800000000 ] - [ 0.0062502800000000, 0.0040003000000000, -0.0035961500000000 ] - [ 0.0023793000000000, 0.0021761500000000, -0.0001960200000000 ] - [ 0.0021560800000000, 0.0032814300000000, 0.0002758600000000 ] - [ 0.0030704400000000, 0.0031842800000000, 0.0001103800000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0007945600000000, -0.0022123900000000, -0.0007893700000000 ] - [ -0.0000745300000000, -0.0002242300000000, 0.0000114800000000 ] - [ -0.0007945600000000, 0.0022123900000000, -0.0007893700000000 ] - [ 0.0000745300000000, 0.0002242300000000, 0.0000114800000000 ] - [ -0.0008053200000000, 0.0022167900000000, -0.0007806500000000 ] - [ 0.0000784500000000, 0.0002226600000000, 0.0000135500000000 ] - [ 0.0008053200000000, -0.0022167900000000, -0.0007806500000000 ] - [ -0.0000784500000000, -0.0002226600000000, 0.0000135500000000 ] - [ 0.0022123900000000, -0.0007945600000000, -0.0007893700000000 ] - [ -0.0022123900000000, 0.0007945600000000, -0.0007893700000000 ] - [ 0.0002242300000000, 0.0000745300000000, 0.0000114800000000 ] - [ -0.0002242300000000, -0.0000745300000000, 0.0000114800000000 ] - [ -0.0022167900000000, 0.0008053200000000, -0.0007806500000000 ] - [ 0.0022167900000000, -0.0008053200000000, -0.0007806500000000 ] - [ -0.0002226600000000, -0.0000784500000000, 0.0000135500000000 ] - [ 0.0002226600000000, 0.0000784500000000, 0.0000135500000000 ] - [ 0.0321211500000000, 0.0321211500000000, 0.0753307500000000 ] - [ 0.0032987100000000, 0.0033495900000000, -0.0002630400000000 ] - [ 0.0033495900000000, 0.0032987100000000, -0.0002630400000000 ] - [ 0.0033624200000000, 0.0033624200000000, -0.0005409200000000 ] - [ 0.0027598400000000, 0.0027598400000000, -0.0021500300000000 ] - [ 0.0030100000000000, 0.0032160100000000, -0.0010652200000000 ] - [ 0.0032160100000000, 0.0030100000000000, -0.0010652200000000 ] - [ 0.0031350900000000, 0.0031350900000000, -0.0008468000000000 ] - [ -0.0033495900000000, -0.0032987100000000, -0.0002630400000000 ] - [ -0.0033624200000000, -0.0033624200000000, -0.0005409200000000 ] - [ -0.0321211500000000, -0.0321211500000000, 0.0753307500000000 ] - [ -0.0032987100000000, -0.0033495900000000, -0.0002630400000000 ] - [ -0.0032160100000000, -0.0030100000000000, -0.0010652200000000 ] - [ -0.0031350900000000, -0.0031350900000000, -0.0008468000000000 ] - [ -0.0027598400000000, -0.0027598400000000, -0.0021500300000000 ] - [ -0.0030100000000000, -0.0032160100000000, -0.0010652200000000 ] - [ 0.0037463700000000, -0.0037463700000000, 0.0004393400000000 ] - [ 0.0026978500000000, -0.0037298200000000, -0.0000079700000000 ] - [ 0.0037298200000000, -0.0026978500000000, -0.0000079700000000 ] - [ 0.0033078400000000, -0.0033078400000000, -0.0002975700000000 ] - [ 0.0018966500000000, -0.0018966500000000, -0.0025033400000000 ] - [ 0.0045344100000000, -0.0030262100000000, -0.0017861200000000 ] - [ 0.0030262100000000, -0.0045344100000000, -0.0017861200000000 ] - [ 0.0031596400000000, -0.0031596400000000, -0.0011750100000000 ] - [ -0.0037298200000000, 0.0026978500000000, -0.0000079700000000 ] - [ -0.0033078400000000, 0.0033078400000000, -0.0002975700000000 ] - [ -0.0037463700000000, 0.0037463700000000, 0.0004393400000000 ] - [ -0.0026978500000000, 0.0037298200000000, -0.0000079700000000 ] - [ -0.0030262100000000, 0.0045344100000000, -0.0017861200000000 ] - [ -0.0031596400000000, 0.0031596400000000, -0.0011750100000000 ] - [ -0.0018966500000000, 0.0018966500000000, -0.0025033400000000 ] - [ -0.0045344100000000, 0.0030262100000000, -0.0017861200000000 ] - [ 0.0037506700000000, 0.0037506700000000, -0.0007576200000000 ] - [ 0.0034958300000000, 0.0032910300000000, 0.0002995000000000 ] - [ 0.0032910300000000, 0.0034958300000000, 0.0002995000000000 ] - [ 0.0033510600000000, 0.0033510600000000, 0.0005441200000000 ] - [ -0.0236523000000000, -0.0236523000000000, 0.0739322700000000 ] - [ 0.0032097300000000, 0.0031586800000000, 0.0011034700000000 ] - [ 0.0031586800000000, 0.0032097300000000, 0.0011034700000000 ] - [ 0.0031311300000000, 0.0031311300000000, 0.0008442400000000 ] - [ -0.0034672600000000, 0.0019638100000000, -0.0003903300000000 ] - [ -0.0033322400000000, 0.0033322400000000, 0.0002119800000000 ] - [ -0.0046006300000000, 0.0046006300000000, -0.0011372500000000 ] - [ -0.0019638100000000, 0.0034672600000000, -0.0003903300000000 ] - [ -0.0027722000000000, 0.0038069300000000, 0.0013742500000000 ] - [ -0.0031866600000000, 0.0031866600000000, 0.0010825200000000 ] - [ -0.0027578800000000, 0.0027578800000000, 0.0018201000000000 ] - [ -0.0038069300000000, 0.0027722000000000, 0.0013742500000000 ] - [ -0.0032910300000000, -0.0034958300000000, 0.0002995000000000 ] - [ -0.0033510600000000, -0.0033510600000000, 0.0005441200000000 ] - [ -0.0037506700000000, -0.0037506700000000, -0.0007576200000000 ] - [ -0.0034958300000000, -0.0032910300000000, 0.0002995000000000 ] - [ -0.0031586800000000, -0.0032097300000000, 0.0011034700000000 ] - [ -0.0031311300000000, -0.0031311300000000, 0.0008442400000000 ] - [ 0.0236523000000000, 0.0236523000000000, 0.0739322700000000 ] - [ -0.0032097300000000, -0.0031586800000000, 0.0011034700000000 ] - [ 0.0046006300000000, -0.0046006300000000, -0.0011372500000000 ] - [ 0.0019638100000000, -0.0034672600000000, -0.0003903300000000 ] - [ 0.0034672600000000, -0.0019638100000000, -0.0003903300000000 ] - [ 0.0033322400000000, -0.0033322400000000, 0.0002119800000000 ] - [ 0.0027578800000000, -0.0027578800000000, 0.0018201000000000 ] - [ 0.0038069300000000, -0.0027722000000000, 0.0013742500000000 ] - [ 0.0027722000000000, -0.0038069300000000, 0.0013742500000000 ] - [ 0.0031866600000000, -0.0031866600000000, 0.0010825200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3339101800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002822500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002822500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001466000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021538000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004023600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004023600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001506300000000 ] - [ 0.0000021400000000, -0.0000021400000000, -0.0007269700000000 ] - [ -0.0000047600000000, -0.0000047600000000, -0.0007279900000000 ] - [ 0.0000047600000000, 0.0000047600000000, -0.0007279900000000 ] - [ -0.0000021400000000, 0.0000021400000000, -0.0007269700000000 ] - [ -0.0000020000000000, 0.0000020000000000, 0.0011588500000000 ] - [ 0.0000003100000000, 0.0000003100000000, 0.0011593700000000 ] - [ -0.0000003100000000, -0.0000003100000000, 0.0011593700000000 ] - [ 0.0000020000000000, -0.0000020000000000, 0.0011588500000000 ] - [ -0.0000068200000000, 0.0000379200000000, -0.0050291100000000 ] - [ 0.0000011600000000, -0.0000008200000000, -0.0002991000000000 ] - [ 0.0000068200000000, -0.0000379200000000, -0.0050291100000000 ] - [ -0.0000011600000000, 0.0000008200000000, -0.0002991000000000 ] - [ 0.0000029300000000, -0.0000055300000000, 0.0012836200000000 ] - [ -0.0000017600000000, -0.0000020400000000, 0.0003496900000000 ] - [ -0.0000029300000000, 0.0000055300000000, 0.0012836200000000 ] - [ 0.0000017600000000, 0.0000020400000000, 0.0003496900000000 ] - [ -0.0000379200000000, 0.0000068200000000, -0.0050291100000000 ] - [ 0.0000379200000000, -0.0000068200000000, -0.0050291100000000 ] - [ 0.0000008200000000, -0.0000011600000000, -0.0002991000000000 ] - [ -0.0000008200000000, 0.0000011600000000, -0.0002991000000000 ] - [ 0.0000055300000000, -0.0000029300000000, 0.0012836200000000 ] - [ -0.0000055300000000, 0.0000029300000000, 0.0012836200000000 ] - [ 0.0000020400000000, 0.0000017600000000, 0.0003496900000000 ] - [ -0.0000020400000000, -0.0000017600000000, 0.0003496900000000 ] - [ -0.0032966300000000, -0.0019348500000000, -0.0000510100000000 ] - [ -0.0021153700000000, -0.0021153700000000, -0.0000860000000000 ] - [ -0.0057851500000000, -0.0057851500000000, 0.0042840300000000 ] - [ -0.0019348500000000, -0.0032966300000000, -0.0000510100000000 ] - [ -0.0019409300000000, -0.0033016200000000, -0.0000542100000000 ] - [ -0.0031358200000000, -0.0031358200000000, -0.0000897000000000 ] - [ 0.0005558400000000, 0.0005558400000000, 0.0042815400000000 ] - [ -0.0033016200000000, -0.0019409300000000, -0.0000542100000000 ] - [ -0.0052476300000000, 0.0052476300000000, 0.0122566100000000 ] - [ 0.0035597800000000, -0.0024956600000000, -0.0001190000000000 ] - [ 0.0024956600000000, -0.0035597800000000, -0.0001190000000000 ] - [ 0.0026472000000000, -0.0026472000000000, 0.0000148600000000 ] - [ 0.0104269800000000, -0.0104269800000000, 0.0120664900000000 ] - [ 0.0016808500000000, -0.0027439400000000, -0.0001237300000000 ] - [ 0.0027439400000000, -0.0016808500000000, -0.0001237300000000 ] - [ 0.0025953500000000, -0.0025953500000000, 0.0000148300000000 ] - [ -0.0024956600000000, 0.0035597800000000, -0.0001190000000000 ] - [ -0.0026472000000000, 0.0026472000000000, 0.0000148600000000 ] - [ 0.0052476300000000, -0.0052476300000000, 0.0122566100000000 ] - [ -0.0035597800000000, 0.0024956600000000, -0.0001190000000000 ] - [ -0.0027439400000000, 0.0016808500000000, -0.0001237300000000 ] - [ -0.0025953500000000, 0.0025953500000000, 0.0000148300000000 ] - [ -0.0104269800000000, 0.0104269800000000, 0.0120664900000000 ] - [ -0.0016808500000000, 0.0027439400000000, -0.0001237300000000 ] - [ 0.0057851500000000, 0.0057851500000000, 0.0042840300000000 ] - [ 0.0019348500000000, 0.0032966300000000, -0.0000510100000000 ] - [ 0.0032966300000000, 0.0019348500000000, -0.0000510100000000 ] - [ 0.0021153700000000, 0.0021153700000000, -0.0000860000000000 ] - [ -0.0005558400000000, -0.0005558400000000, 0.0042815400000000 ] - [ 0.0033016200000000, 0.0019409300000000, -0.0000542100000000 ] - [ 0.0019409300000000, 0.0033016200000000, -0.0000542100000000 ] - [ 0.0031358200000000, 0.0031358200000000, -0.0000897000000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0055075200000000, 0.0001554200000000, 0.0000147800000000 ] - [ -0.0022218200000000, -0.0000524300000000, -0.0000044200000000 ] - [ 0.0005679400000000, 0.0002762200000000, 0.0000010800000000 ] - [ -0.0005134300000000, -0.0001184000000000, -0.0000008400000000 ] - [ 0.0055075200000000, 0.0001554200000000, -0.0000147800000000 ] - [ -0.0022218200000000, -0.0000524300000000, 0.0000044200000000 ] - [ 0.0005679400000000, 0.0002762200000000, -0.0000010800000000 ] - [ -0.0005134300000000, -0.0001184000000000, 0.0000008400000000 ] - [ -0.0002095900000000, -0.0012332500000000, 0.0007053600000000 ] - [ -0.0003212500000000, 0.0009686700000000, -0.0004531300000000 ] - [ -0.0003302700000000, 0.0009628500000000, 0.0004525800000000 ] - [ -0.0002032000000000, -0.0012366600000000, -0.0007068000000000 ] - [ -0.0002095900000000, -0.0012332500000000, -0.0007053600000000 ] - [ -0.0003212500000000, 0.0009686700000000, 0.0004531300000000 ] - [ -0.0003302700000000, 0.0009628500000000, -0.0004525800000000 ] - [ -0.0002032000000000, -0.0012366600000000, 0.0007068000000000 ] - [ 0.0065462300000000, 0.0055339200000000, -0.0019232000000000 ] - [ 0.0017752000000000, 0.0025520800000000, -0.0004130600000000 ] - [ 0.0042576300000000, 0.0033394500000000, -0.0001300500000000 ] - [ 0.0026507500000000, 0.0033304800000000, -0.0008503400000000 ] - [ 0.0046264200000000, 0.0037973300000000, 0.0000045300000000 ] - [ 0.0022126300000000, 0.0027452400000000, -0.0011394800000000 ] - [ 0.0037610500000000, 0.0029583900000000, -0.0002625100000000 ] - [ 0.0028051000000000, 0.0034035900000000, -0.0010213800000000 ] - [ -0.0000001000000000, -0.0009232700000000, 0.0005880600000000 ] - [ -0.0047333000000000, -0.0039601400000000, -0.0009516900000000 ] - [ -0.0022595800000000, -0.0031707900000000, -0.0012222600000000 ] - [ -0.0038529600000000, -0.0031719100000000, -0.0005114000000000 ] - [ -0.0018879700000000, -0.0027113500000000, -0.0013618600000000 ] - [ -0.0042914000000000, -0.0037627400000000, -0.0002206500000000 ] - [ -0.0027510400000000, -0.0035505700000000, -0.0010941500000000 ] - [ -0.0036967700000000, -0.0030958500000000, -0.0003422000000000 ] - [ 0.0024665000000000, -0.0046942700000000, 0.0019381900000000 ] - [ 0.0009534700000000, -0.0012833200000000, -0.0032305200000000 ] - [ 0.0033864600000000, -0.0029868500000000, -0.0006800000000000 ] - [ 0.0030602800000000, -0.0035368800000000, -0.0008365500000000 ] - [ 0.0036207200000000, -0.0034135900000000, -0.0016391200000000 ] - [ 0.0026280900000000, -0.0030536100000000, -0.0001629500000000 ] - [ 0.0032368800000000, -0.0030180300000000, -0.0008453000000000 ] - [ 0.0031375000000000, -0.0033744500000000, -0.0006710600000000 ] - [ -0.0038450800000000, 0.0018767200000000, -0.0032001700000000 ] - [ -0.0055386000000000, 0.0052076700000000, 0.0018443900000000 ] - [ -0.0031083300000000, 0.0035121500000000, -0.0006901500000000 ] - [ -0.0034413100000000, 0.0029641200000000, -0.0005363400000000 ] - [ -0.0028737200000000, 0.0030880700000000, 0.0002707600000000 ] - [ -0.0038785400000000, 0.0034501300000000, -0.0011995700000000 ] - [ -0.0032511200000000, 0.0034733100000000, -0.0005422600000000 ] - [ -0.0033556600000000, 0.0031169600000000, -0.0007124000000000 ] - [ 0.0046264200000000, 0.0037973300000000, -0.0000045300000000 ] - [ 0.0022126300000000, 0.0027452400000000, 0.0011394800000000 ] - [ 0.0037610500000000, 0.0029583900000000, 0.0002625100000000 ] - [ 0.0028051000000000, 0.0034035900000000, 0.0010213800000000 ] - [ 0.0065462300000000, 0.0055339200000000, 0.0019232000000000 ] - [ 0.0017752000000000, 0.0025520800000000, 0.0004130600000000 ] - [ 0.0042576300000000, 0.0033394500000000, 0.0001300500000000 ] - [ 0.0026507500000000, 0.0033304800000000, 0.0008503400000000 ] - [ -0.0028737200000000, 0.0030880700000000, -0.0002707600000000 ] - [ -0.0038785400000000, 0.0034501300000000, 0.0011995700000000 ] - [ -0.0032511200000000, 0.0034733100000000, 0.0005422600000000 ] - [ -0.0033556600000000, 0.0031169600000000, 0.0007124000000000 ] - [ -0.0038450800000000, 0.0018767200000000, 0.0032001700000000 ] - [ -0.0055386000000000, 0.0052076700000000, -0.0018443900000000 ] - [ -0.0031083300000000, 0.0035121500000000, 0.0006901500000000 ] - [ -0.0034413100000000, 0.0029641200000000, 0.0005363400000000 ] - [ -0.0018879700000000, -0.0027113500000000, 0.0013618600000000 ] - [ -0.0042914000000000, -0.0037627400000000, 0.0002206500000000 ] - [ -0.0027510400000000, -0.0035505700000000, 0.0010941500000000 ] - [ -0.0036967700000000, -0.0030958500000000, 0.0003422000000000 ] - [ -0.0000001000000000, -0.0009232700000000, -0.0005880600000000 ] - [ -0.0047333000000000, -0.0039601400000000, 0.0009516900000000 ] - [ -0.0022595800000000, -0.0031707900000000, 0.0012222600000000 ] - [ -0.0038529600000000, -0.0031719100000000, 0.0005114000000000 ] - [ 0.0036207200000000, -0.0034135900000000, 0.0016391200000000 ] - [ 0.0026280900000000, -0.0030536100000000, 0.0001629500000000 ] - [ 0.0032368800000000, -0.0030180300000000, 0.0008453000000000 ] - [ 0.0031375000000000, -0.0033744500000000, 0.0006710600000000 ] - [ 0.0024665000000000, -0.0046942700000000, -0.0019381900000000 ] - [ 0.0009534700000000, -0.0012833200000000, 0.0032305200000000 ] - [ 0.0033864600000000, -0.0029868500000000, 0.0006800000000000 ] - [ 0.0030602800000000, -0.0035368800000000, 0.0008365500000000 ] - [ -0.0012649500000000, -0.0015966700000000, 0.0000000000000000 ] - [ 0.0001007700000000, 0.0004846900000000, 0.0000000000000000 ] - [ -0.0012789700000000, -0.0016384200000000, 0.0000000000000000 ] - [ 0.0001022300000000, 0.0004839600000000, 0.0000000000000000 ] - [ -0.0001436300000000, -0.0004396000000000, 0.0000000000000000 ] - [ 0.0001552200000000, 0.0002672200000000, 0.0000000000000000 ] - [ -0.0001443500000000, -0.0004401800000000, 0.0000000000000000 ] - [ 0.0001543400000000, 0.0002653900000000, 0.0000000000000000 ] - [ 0.0107958000000000, -0.0045155100000000, 0.0000000000000000 ] - [ 0.0110952200000000, -0.0045397500000000, 0.0000000000000000 ] - [ -0.0000139000000000, 0.0000099800000000, 0.0000000000000000 ] - [ -0.0000161100000000, 0.0000135600000000, 0.0000000000000000 ] - [ 0.0000919100000000, -0.0001619100000000, 0.0000000000000000 ] - [ 0.0000902200000000, -0.0001595000000000, 0.0000000000000000 ] - [ -0.0000030900000000, -0.0000448000000000, 0.0000000000000000 ] - [ -0.0000042100000000, -0.0000420400000000, 0.0000000000000000 ] - [ -0.0421689500000000, -0.0000036500000000, 0.0000000000000000 ] - [ 0.0050163500000000, 0.0000305000000000, 0.0000000000000000 ] - [ -0.0003246200000000, -0.0000306500000000, 0.0000000000000000 ] - [ 0.0004058100000000, -0.0000012700000000, 0.0000000000000000 ] - [ -0.0009579900000000, -0.0000016200000000, 0.0000000000000000 ] - [ 0.0009678000000000, 0.0000318000000000, 0.0000000000000000 ] - [ -0.0003505500000000, -0.0000310900000000, 0.0000000000000000 ] - [ 0.0003308100000000, -0.0000006300000000, 0.0000000000000000 ] - [ 0.0010442900000000, 0.0036548000000000, 0.0000000000000000 ] - [ 0.0010406000000000, -0.0027341100000000, 0.0000000000000000 ] - [ 0.0010461800000000, -0.0027117500000000, 0.0000000000000000 ] - [ 0.0010450000000000, 0.0036796500000000, 0.0000000000000000 ] - [ 0.0000231400000000, 0.0003351700000000, 0.0000000000000000 ] - [ 0.0000183700000000, -0.0003036600000000, 0.0000000000000000 ] - [ 0.0000215400000000, -0.0003030300000000, 0.0000000000000000 ] - [ 0.0000202800000000, 0.0003358000000000, 0.0000000000000000 ] - [ -0.0011543800000000, -0.0065005400000000, -0.0089319200000000 ] - [ 0.0006471700000000, -0.0011358900000000, 0.0028942800000000 ] - [ -0.0032520000000000, -0.0024077100000000, -0.0000060100000000 ] - [ -0.0020745000000000, -0.0028727600000000, 0.0000805200000000 ] - [ -0.0011543800000000, -0.0065005400000000, 0.0089319200000000 ] - [ 0.0006471700000000, -0.0011358900000000, -0.0028942800000000 ] - [ -0.0032520000000000, -0.0024077100000000, 0.0000060100000000 ] - [ -0.0020745000000000, -0.0028727600000000, -0.0000805200000000 ] - [ -0.0017090800000000, 0.0021142800000000, -0.0051344400000000 ] - [ 0.0050243400000000, -0.0039238100000000, 0.0010768800000000 ] - [ 0.0020176600000000, -0.0035689800000000, -0.0005077600000000 ] - [ 0.0035047200000000, -0.0023033300000000, 0.0001571000000000 ] - [ -0.0017090800000000, 0.0021142800000000, 0.0051344400000000 ] - [ 0.0050243400000000, -0.0039238100000000, -0.0010768800000000 ] - [ 0.0020176600000000, -0.0035689800000000, 0.0005077600000000 ] - [ 0.0035047200000000, -0.0023033300000000, -0.0001571000000000 ] - [ -0.0069949100000000, 0.0073443100000000, 0.0051206600000000 ] - [ -0.0002168500000000, 0.0013318200000000, -0.0010687000000000 ] - [ -0.0032315100000000, 0.0016806700000000, 0.0004956300000000 ] - [ -0.0017327600000000, 0.0029373200000000, -0.0001574900000000 ] - [ -0.0069949100000000, 0.0073443100000000, -0.0051206600000000 ] - [ -0.0002168500000000, 0.0013318200000000, 0.0010687000000000 ] - [ -0.0032315100000000, 0.0016806700000000, -0.0004956300000000 ] - [ -0.0017327600000000, 0.0029373200000000, 0.0001574900000000 ] - [ 0.0040496700000000, -0.0012885000000000, 0.0089799200000000 ] - [ 0.0058912400000000, 0.0040887400000000, -0.0028791900000000 ] - [ 0.0019788600000000, 0.0028276900000000, 0.0000029900000000 ] - [ 0.0031697100000000, 0.0023659600000000, -0.0000831800000000 ] - [ 0.0040496700000000, -0.0012885000000000, -0.0089799200000000 ] - [ 0.0058912400000000, 0.0040887400000000, 0.0028791900000000 ] - [ 0.0019788600000000, 0.0028276900000000, -0.0000029900000000 ] - [ 0.0031697100000000, 0.0023659600000000, 0.0000831800000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0058046700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000250400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000250400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000038600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0061218200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000236700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000236700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000032600000000 ] - [ 0.0011144700000000, 0.0010966200000000, -0.0002069500000000 ] - [ -0.0010966200000000, 0.0011144700000000, -0.0002069500000000 ] - [ 0.0010966200000000, -0.0011144700000000, -0.0002069500000000 ] - [ -0.0011144700000000, -0.0010966200000000, -0.0002069500000000 ] - [ -0.0011066600000000, -0.0010949000000000, -0.0002109800000000 ] - [ 0.0010949000000000, -0.0011066600000000, -0.0002109800000000 ] - [ -0.0010949000000000, 0.0011066600000000, -0.0002109800000000 ] - [ 0.0011066600000000, 0.0010949000000000, -0.0002109800000000 ] - [ 0.0024766600000000, 0.0081051100000000, 0.0012352300000000 ] - [ 0.0035718400000000, 0.0034895600000000, -0.0003424400000000 ] - [ 0.0038232000000000, 0.0030267700000000, 0.0010278000000000 ] - [ 0.0033375500000000, 0.0032997200000000, -0.0004166800000000 ] - [ 0.0032051200000000, 0.0014512500000000, -0.0028109000000000 ] - [ 0.0029126100000000, 0.0029137600000000, -0.0011299200000000 ] - [ 0.0029806800000000, 0.0037348800000000, -0.0016886100000000 ] - [ 0.0030952000000000, 0.0031962200000000, -0.0009555600000000 ] - [ -0.0024766600000000, -0.0081051100000000, 0.0012352300000000 ] - [ -0.0035718400000000, -0.0034895600000000, -0.0003424400000000 ] - [ -0.0038232000000000, -0.0030267700000000, 0.0010278000000000 ] - [ -0.0033375500000000, -0.0032997200000000, -0.0004166800000000 ] - [ -0.0032051200000000, -0.0014512500000000, -0.0028109000000000 ] - [ -0.0029126100000000, -0.0029137600000000, -0.0011299200000000 ] - [ -0.0029806800000000, -0.0037348800000000, -0.0016886100000000 ] - [ -0.0030952000000000, -0.0031962200000000, -0.0009555600000000 ] - [ 0.0081051100000000, -0.0024766600000000, 0.0012352300000000 ] - [ 0.0030267700000000, -0.0038232000000000, 0.0010278000000000 ] - [ 0.0034895600000000, -0.0035718400000000, -0.0003424400000000 ] - [ 0.0032997200000000, -0.0033375500000000, -0.0004166800000000 ] - [ 0.0014512500000000, -0.0032051200000000, -0.0028109000000000 ] - [ 0.0037348800000000, -0.0029806800000000, -0.0016886100000000 ] - [ 0.0029137600000000, -0.0029126100000000, -0.0011299200000000 ] - [ 0.0031962200000000, -0.0030952000000000, -0.0009555600000000 ] - [ -0.0081051100000000, 0.0024766600000000, 0.0012352300000000 ] - [ -0.0030267700000000, 0.0038232000000000, 0.0010278000000000 ] - [ -0.0034895600000000, 0.0035718400000000, -0.0003424400000000 ] - [ -0.0032997200000000, 0.0033375500000000, -0.0004166800000000 ] - [ -0.0014512500000000, 0.0032051200000000, -0.0028109000000000 ] - [ -0.0037348800000000, 0.0029806800000000, -0.0016886100000000 ] - [ -0.0029137600000000, 0.0029126100000000, -0.0011299200000000 ] - [ -0.0031962200000000, 0.0030952000000000, -0.0009555600000000 ] - [ 0.0032923100000000, 0.0050590500000000, -0.0014405100000000 ] - [ 0.0035865500000000, 0.0035843200000000, 0.0002471200000000 ] - [ 0.0035175700000000, 0.0027565300000000, -0.0003126300000000 ] - [ 0.0034046500000000, 0.0033030600000000, 0.0004193900000000 ] - [ 0.0040434400000000, -0.0016745000000000, 0.0025281000000000 ] - [ 0.0029255900000000, 0.0030069400000000, 0.0010288500000000 ] - [ 0.0026796300000000, 0.0034694500000000, 0.0023925000000000 ] - [ 0.0031612300000000, 0.0031993200000000, 0.0009562700000000 ] - [ -0.0050590500000000, 0.0032923100000000, -0.0014405100000000 ] - [ -0.0027565300000000, 0.0035175700000000, -0.0003126300000000 ] - [ -0.0035843200000000, 0.0035865500000000, 0.0002471200000000 ] - [ -0.0033030600000000, 0.0034046500000000, 0.0004193900000000 ] - [ 0.0016745000000000, 0.0040434400000000, 0.0025281000000000 ] - [ -0.0034694500000000, 0.0026796300000000, 0.0023925000000000 ] - [ -0.0030069400000000, 0.0029255900000000, 0.0010288500000000 ] - [ -0.0031993200000000, 0.0031612300000000, 0.0009562700000000 ] - [ -0.0032923100000000, -0.0050590500000000, -0.0014405100000000 ] - [ -0.0035865500000000, -0.0035843200000000, 0.0002471200000000 ] - [ -0.0035175700000000, -0.0027565300000000, -0.0003126300000000 ] - [ -0.0034046500000000, -0.0033030600000000, 0.0004193900000000 ] - [ -0.0040434400000000, 0.0016745000000000, 0.0025281000000000 ] - [ -0.0029255900000000, -0.0030069400000000, 0.0010288500000000 ] - [ -0.0026796300000000, -0.0034694500000000, 0.0023925000000000 ] - [ -0.0031612300000000, -0.0031993200000000, 0.0009562700000000 ] - [ 0.0050590500000000, -0.0032923100000000, -0.0014405100000000 ] - [ 0.0027565300000000, -0.0035175700000000, -0.0003126300000000 ] - [ 0.0035843200000000, -0.0035865500000000, 0.0002471200000000 ] - [ 0.0033030600000000, -0.0034046500000000, 0.0004193900000000 ] - [ -0.0016745000000000, -0.0040434400000000, 0.0025281000000000 ] - [ 0.0034694500000000, -0.0026796300000000, 0.0023925000000000 ] - [ 0.0030069400000000, -0.0029255900000000, 0.0010288500000000 ] - [ 0.0031993200000000, -0.0031612300000000, 0.0009562700000000 ] - [ 0.0000082900000000, 0.0000276400000000, -0.0050275300000000 ] - [ 0.0000001700000000, -0.0000000100000000, -0.0003003000000000 ] - [ -0.0000082900000000, -0.0000276400000000, -0.0050275300000000 ] - [ -0.0000001700000000, 0.0000000100000000, -0.0003003000000000 ] - [ -0.0000018500000000, 0.0000006400000000, 0.0012827600000000 ] - [ -0.0000001100000000, -0.0000002100000000, 0.0003489000000000 ] - [ 0.0000018500000000, -0.0000006400000000, 0.0012827600000000 ] - [ 0.0000001100000000, 0.0000002100000000, 0.0003489000000000 ] - [ 0.0000276400000000, -0.0000082900000000, -0.0050275300000000 ] - [ -0.0000276400000000, 0.0000082900000000, -0.0050275300000000 ] - [ -0.0000000100000000, -0.0000001700000000, -0.0003003000000000 ] - [ 0.0000000100000000, 0.0000001700000000, -0.0003003000000000 ] - [ 0.0000006400000000, 0.0000018500000000, 0.0012827600000000 ] - [ -0.0000006400000000, -0.0000018500000000, 0.0012827600000000 ] - [ -0.0000002100000000, 0.0000001100000000, 0.0003489000000000 ] - [ 0.0000002100000000, -0.0000001100000000, 0.0003489000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0459188800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004639500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004639500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001640300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0054306200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005280400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005280400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001728400000000 ] - [ 0.0000026700000000, 0.0000045600000000, -0.0014908200000000 ] - [ -0.0000045600000000, 0.0000026700000000, -0.0014908200000000 ] - [ 0.0000045600000000, -0.0000026700000000, -0.0014908200000000 ] - [ -0.0000026700000000, -0.0000045600000000, -0.0014908200000000 ] - [ -0.0000017300000000, -0.0000015200000000, 0.0008455100000000 ] - [ 0.0000015200000000, -0.0000017300000000, 0.0008455100000000 ] - [ -0.0000015200000000, 0.0000017300000000, 0.0008455100000000 ] - [ 0.0000017300000000, 0.0000015200000000, 0.0008455100000000 ] - [ -0.0132978700000000, 0.0029910700000000, 0.0080289600000000 ] - [ -0.0007481900000000, -0.0023211000000000, 0.0005992400000000 ] - [ -0.0027608600000000, -0.0030274900000000, -0.0000771700000000 ] - [ -0.0023164000000000, -0.0029191200000000, -0.0000044900000000 ] - [ 0.0079482000000000, -0.0081650600000000, 0.0079827700000000 ] - [ -0.0044912500000000, -0.0029192700000000, 0.0006096500000000 ] - [ -0.0024796800000000, -0.0022154200000000, -0.0000715200000000 ] - [ -0.0029243000000000, -0.0023223500000000, -0.0000027600000000 ] - [ -0.0029910700000000, -0.0132978700000000, 0.0080289600000000 ] - [ 0.0030274900000000, -0.0027608600000000, -0.0000771700000000 ] - [ 0.0023211000000000, -0.0007481900000000, 0.0005992400000000 ] - [ 0.0029191200000000, -0.0023164000000000, -0.0000044900000000 ] - [ 0.0081650600000000, 0.0079482000000000, 0.0079827700000000 ] - [ 0.0022154200000000, -0.0024796800000000, -0.0000715200000000 ] - [ 0.0029192700000000, -0.0044912500000000, 0.0006096500000000 ] - [ 0.0023223500000000, -0.0029243000000000, -0.0000027600000000 ] - [ 0.0029910700000000, 0.0132978700000000, 0.0080289600000000 ] - [ -0.0030274900000000, 0.0027608600000000, -0.0000771700000000 ] - [ -0.0023211000000000, 0.0007481900000000, 0.0005992400000000 ] - [ -0.0029191200000000, 0.0023164000000000, -0.0000044900000000 ] - [ -0.0081650600000000, -0.0079482000000000, 0.0079827700000000 ] - [ -0.0022154200000000, 0.0024796800000000, -0.0000715200000000 ] - [ -0.0029192700000000, 0.0044912500000000, 0.0006096500000000 ] - [ -0.0023223500000000, 0.0029243000000000, -0.0000027600000000 ] - [ 0.0132978700000000, -0.0029910700000000, 0.0080289600000000 ] - [ 0.0007481900000000, 0.0023211000000000, 0.0005992400000000 ] - [ 0.0027608600000000, 0.0030274900000000, -0.0000771700000000 ] - [ 0.0023164000000000, 0.0029191200000000, -0.0000044900000000 ] - [ -0.0079482000000000, 0.0081650600000000, 0.0079827700000000 ] - [ 0.0044912500000000, 0.0029192700000000, 0.0006096500000000 ] - [ 0.0024796800000000, 0.0022154200000000, -0.0000715200000000 ] - [ 0.0029243000000000, 0.0023223500000000, -0.0000027600000000 ]- atom: 113 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0100429000000000, 0.0029356500000000, 0.0000000000000000 ] - [ -0.0058181100000000, -0.0018750700000000, 0.0000000000000000 ] - [ 0.0005628400000000, -0.0009918100000000, 0.0000000000000000 ] - [ -0.0015689900000000, 0.0004188600000000, 0.0000000000000000 ] - [ 0.0013687300000000, 0.0010587200000000, 0.0000000000000000 ] - [ -0.0012797400000000, -0.0002268000000000, 0.0000000000000000 ] - [ 0.0007048700000000, -0.0007872000000000, 0.0000000000000000 ] - [ -0.0004408800000000, -0.0000798800000000, 0.0000000000000000 ] - [ 0.0028702600000000, -0.0022054200000000, 0.0000000000000000 ] - [ -0.0017081500000000, 0.0012303400000000, 0.0000000000000000 ] - [ 0.0106757000000000, 0.0073697300000000, 0.0000000000000000 ] - [ -0.0043430200000000, -0.0010079100000000, 0.0000000000000000 ] - [ 0.0004226300000000, -0.0010244100000000, 0.0000000000000000 ] - [ -0.0006951000000000, 0.0001710500000000, 0.0000000000000000 ] - [ 0.0015358000000000, 0.0005382100000000, 0.0000000000000000 ] - [ -0.0016153700000000, 0.0002712100000000, 0.0000000000000000 ] - [ 0.0031983200000000, 0.0064967400000000, 0.0008484100000000 ] - [ 0.0011034900000000, 0.0006916500000000, -0.0022946200000000 ] - [ 0.0023996500000000, 0.0009422300000000, -0.0002157900000000 ] - [ 0.0016483000000000, 0.0049526400000000, -0.0020329800000000 ] - [ 0.0034939800000000, 0.0039179800000000, -0.0012553600000000 ] - [ 0.0026978800000000, 0.0026093200000000, -0.0005167100000000 ] - [ 0.0009948900000000, 0.0013612700000000, -0.0035379800000000 ] - [ 0.0034007800000000, 0.0037590400000000, -0.0004139000000000 ] - [ 0.0157583700000000, 0.0063439500000000, -0.0173953100000000 ] - [ -0.0062203400000000, -0.0030060700000000, -0.0012327700000000 ] - [ -0.0024867800000000, -0.0029532900000000, -0.0005474100000000 ] - [ -0.0040214200000000, -0.0035156800000000, -0.0004930500000000 ] - [ -0.0011130400000000, -0.0025037800000000, -0.0022519900000000 ] - [ -0.0045646900000000, -0.0034476300000000, -0.0001079800000000 ] - [ -0.0023522100000000, -0.0034987600000000, -0.0013658400000000 ] - [ -0.0040806100000000, -0.0036311600000000, -0.0000481800000000 ] - [ 0.0125406200000000, -0.0060745000000000, -0.0009581500000000 ] - [ 0.0009722900000000, -0.0030561600000000, -0.0007935800000000 ] - [ 0.0059348000000000, -0.0028854700000000, -0.0007350800000000 ] - [ 0.0020754800000000, -0.0032238100000000, -0.0007300300000000 ] - [ 0.0068989500000000, -0.0050620000000000, 0.0026457300000000 ] - [ 0.0017731600000000, -0.0026999600000000, -0.0014960300000000 ] - [ 0.0044505500000000, -0.0033998400000000, -0.0002983300000000 ] - [ 0.0022586800000000, -0.0032157800000000, -0.0007450700000000 ] - [ -0.0080073100000000, 0.0042444300000000, 0.0017748100000000 ] - [ 0.0031806800000000, -0.0004136800000000, -0.0044974000000000 ] - [ -0.0037583400000000, 0.0031162600000000, -0.0004329500000000 ] - [ -0.0027589700000000, 0.0032689300000000, -0.0012160700000000 ] - [ -0.0041939100000000, 0.0035764200000000, -0.0010093900000000 ] - [ -0.0033272500000000, 0.0036528800000000, 0.0006945900000000 ] - [ -0.0035646800000000, 0.0029235800000000, -0.0005583500000000 ] - [ -0.0030056800000000, 0.0029336700000000, -0.0007574100000000 ] - [ 0.0031983200000000, 0.0064967400000000, -0.0008484100000000 ] - [ 0.0011034900000000, 0.0006916500000000, 0.0022946200000000 ] - [ 0.0023996500000000, 0.0009422300000000, 0.0002157900000000 ] - [ 0.0016483000000000, 0.0049526400000000, 0.0020329800000000 ] - [ 0.0034939800000000, 0.0039179800000000, 0.0012553600000000 ] - [ 0.0026978800000000, 0.0026093200000000, 0.0005167100000000 ] - [ 0.0009948900000000, 0.0013612700000000, 0.0035379800000000 ] - [ 0.0034007800000000, 0.0037590400000000, 0.0004139000000000 ] - [ -0.0080073100000000, 0.0042444300000000, -0.0017748100000000 ] - [ 0.0031806800000000, -0.0004136800000000, 0.0044974000000000 ] - [ -0.0037583400000000, 0.0031162600000000, 0.0004329500000000 ] - [ -0.0027589700000000, 0.0032689300000000, 0.0012160700000000 ] - [ -0.0041939100000000, 0.0035764200000000, 0.0010093900000000 ] - [ -0.0033272500000000, 0.0036528800000000, -0.0006945900000000 ] - [ -0.0035646800000000, 0.0029235800000000, 0.0005583500000000 ] - [ -0.0030056800000000, 0.0029336700000000, 0.0007574100000000 ] - [ 0.0157583700000000, 0.0063439500000000, 0.0173953100000000 ] - [ -0.0062203400000000, -0.0030060700000000, 0.0012327700000000 ] - [ -0.0024867800000000, -0.0029532900000000, 0.0005474100000000 ] - [ -0.0040214200000000, -0.0035156800000000, 0.0004930500000000 ] - [ -0.0011130400000000, -0.0025037800000000, 0.0022519900000000 ] - [ -0.0045646900000000, -0.0034476300000000, 0.0001079800000000 ] - [ -0.0023522100000000, -0.0034987600000000, 0.0013658400000000 ] - [ -0.0040806100000000, -0.0036311600000000, 0.0000481800000000 ] - [ 0.0125406200000000, -0.0060745000000000, 0.0009581500000000 ] - [ 0.0009722900000000, -0.0030561600000000, 0.0007935800000000 ] - [ 0.0059348000000000, -0.0028854700000000, 0.0007350800000000 ] - [ 0.0020754800000000, -0.0032238100000000, 0.0007300300000000 ] - [ 0.0068989500000000, -0.0050620000000000, -0.0026457300000000 ] - [ 0.0017731600000000, -0.0026999600000000, 0.0014960300000000 ] - [ 0.0044505500000000, -0.0033998400000000, 0.0002983300000000 ] - [ 0.0022586800000000, -0.0032157800000000, 0.0007450700000000 ] - [ -0.0004646200000000, -0.0004454500000000, -0.0006763900000000 ] - [ 0.0004455200000000, 0.0005612100000000, 0.0005077700000000 ] - [ 0.0035840900000000, 0.0013553400000000, -0.0031552500000000 ] - [ -0.0002365300000000, 0.0006658700000000, 0.0006810700000000 ] - [ -0.0004646200000000, -0.0004454500000000, 0.0006763900000000 ] - [ 0.0004455200000000, 0.0005612100000000, -0.0005077700000000 ] - [ 0.0035840900000000, 0.0013553400000000, 0.0031552500000000 ] - [ -0.0002365300000000, 0.0006658700000000, -0.0006810700000000 ] - [ -0.0033952400000000, 0.0042436800000000, 0.0078382300000000 ] - [ 0.0004272300000000, -0.0010726900000000, -0.0009428200000000 ] - [ 0.0000966400000000, 0.0004294400000000, 0.0001242400000000 ] - [ -0.0000573100000000, -0.0003277700000000, -0.0000285300000000 ] - [ -0.0033952400000000, 0.0042436800000000, -0.0078382300000000 ] - [ 0.0004272300000000, -0.0010726900000000, 0.0009428200000000 ] - [ 0.0000966400000000, 0.0004294400000000, -0.0001242400000000 ] - [ -0.0000573100000000, -0.0003277700000000, 0.0000285300000000 ] - [ 0.0014364500000000, -0.0047375500000000, -0.0106563300000000 ] - [ 0.0032680600000000, 0.0009428800000000, 0.0018659000000000 ] - [ -0.0006383300000000, 0.0012943100000000, -0.0001408500000000 ] - [ 0.0005494200000000, -0.0003164600000000, 0.0003029100000000 ] - [ 0.0014364500000000, -0.0047375500000000, 0.0106563300000000 ] - [ 0.0032680600000000, 0.0009428800000000, -0.0018659000000000 ] - [ -0.0006383300000000, 0.0012943100000000, 0.0001408500000000 ] - [ 0.0005494200000000, -0.0003164600000000, -0.0003029100000000 ] - [ -0.0006028800000000, 0.0014810400000000, 0.0003047100000000 ] - [ 0.0008860600000000, -0.0002540700000000, -0.0002988000000000 ] - [ -0.0043390000000000, -0.0038944700000000, 0.0055821700000000 ] - [ 0.0024004600000000, 0.0002127300000000, -0.0004108300000000 ] - [ -0.0006028800000000, 0.0014810400000000, -0.0003047100000000 ] - [ 0.0008860600000000, -0.0002540700000000, 0.0002988000000000 ] - [ -0.0043390000000000, -0.0038944700000000, -0.0055821700000000 ] - [ 0.0024004600000000, 0.0002127300000000, 0.0004108300000000 ] - [ -0.1491903000000000, -0.0343284100000000, 0.0000000000000000 ] - [ 0.0033065000000000, -0.0025446200000000, 0.0000000000000000 ] - [ -0.0048265300000000, -0.0025463800000000, 0.0000000000000000 ] - [ -0.0007630800000000, -0.0024119100000000, 0.0000000000000000 ] - [ -0.0073071100000000, -0.0057757000000000, 0.0000000000000000 ] - [ -0.0000982000000000, -0.0022504800000000, 0.0000000000000000 ] - [ -0.0039348600000000, -0.0022554200000000, 0.0000000000000000 ] - [ -0.0012641700000000, -0.0020310900000000, 0.0000000000000000 ] - [ -0.0076853200000000, -0.0151145000000000, 0.0000000000000000 ] - [ 0.0062571900000000, -0.0018196500000000, 0.0000000000000000 ] - [ -0.0076379100000000, 0.0097080300000000, 0.0000000000000000 ] - [ 0.0062626200000000, -0.0034977800000000, 0.0000000000000000 ] - [ -0.0006411200000000, -0.0012954100000000, 0.0000000000000000 ] - [ 0.0044318000000000, -0.0028995800000000, 0.0000000000000000 ] - [ -0.0006340100000000, -0.0012535700000000, 0.0000000000000000 ] - [ 0.0044280300000000, -0.0032454100000000, 0.0000000000000000 ] - [ 0.0293938700000000, 0.0152555400000000, 0.0000000000000000 ] - [ 0.0289517800000000, -0.0096243100000000, 0.0000000000000000 ] - [ -0.0024540900000000, 0.0018090100000000, 0.0000000000000000 ] - [ -0.0024443400000000, 0.0034994800000000, 0.0000000000000000 ] - [ -0.0015996000000000, 0.0013045100000000, 0.0000000000000000 ] - [ -0.0015890400000000, 0.0012487900000000, 0.0000000000000000 ] - [ -0.0026437400000000, 0.0028947800000000, 0.0000000000000000 ] - [ -0.0026386600000000, 0.0032438600000000, 0.0000000000000000 ] - [ 0.0119803100000000, -0.0033341300000000, 0.0000000000000000 ] - [ 0.0192528900000000, 0.0325252800000000, 0.0000000000000000 ] - [ 0.0048900200000000, 0.0051610500000000, 0.0000000000000000 ] - [ 0.0046138700000000, -0.0033043600000000, 0.0000000000000000 ] - [ 0.0031490400000000, 0.0019841600000000, 0.0000000000000000 ] - [ 0.0038446800000000, 0.0039970900000000, 0.0000000000000000 ] - [ 0.0045302100000000, 0.0044354600000000, 0.0000000000000000 ] - [ 0.0019735700000000, 0.0019874400000000, 0.0000000000000000 ]- atom: 113 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0089686900000000, -0.0034553900000000, 0.0000000000000000 ] - [ 0.0058397000000000, 0.0018868300000000, 0.0000000000000000 ] - [ -0.0005565900000000, 0.0009950100000000, 0.0000000000000000 ] - [ 0.0015544200000000, -0.0004202300000000, 0.0000000000000000 ] - [ -0.0013659200000000, -0.0010646000000000, 0.0000000000000000 ] - [ 0.0012745900000000, 0.0002245800000000, 0.0000000000000000 ] - [ -0.0007058500000000, 0.0007936900000000, 0.0000000000000000 ] - [ 0.0004394600000000, 0.0000803400000000, 0.0000000000000000 ] - [ -0.0028851700000000, 0.0021991000000000, 0.0000000000000000 ] - [ 0.0017092800000000, -0.0012253600000000, 0.0000000000000000 ] - [ -0.0109209400000000, -0.0070166100000000, 0.0000000000000000 ] - [ 0.0043178000000000, 0.0009881700000000, 0.0000000000000000 ] - [ -0.0004212600000000, 0.0010272700000000, 0.0000000000000000 ] - [ 0.0006964000000000, -0.0001676300000000, 0.0000000000000000 ] - [ -0.0015390900000000, -0.0005368100000000, 0.0000000000000000 ] - [ 0.0016217700000000, -0.0002772700000000, 0.0000000000000000 ] - [ 0.0033043500000000, 0.0000262100000000, -0.0022160800000000 ] - [ 0.0054042900000000, 0.0058249700000000, 0.0009342600000000 ] - [ 0.0041073100000000, 0.0055430100000000, -0.0011425600000000 ] - [ 0.0048433300000000, 0.0015325300000000, 0.0006574300000000 ] - [ 0.0030053200000000, 0.0025863000000000, -0.0001196300000000 ] - [ 0.0037959800000000, 0.0038890900000000, -0.0008589600000000 ] - [ 0.0055336100000000, 0.0051534300000000, 0.0021982300000000 ] - [ 0.0030948700000000, 0.0027390300000000, -0.0009656000000000 ] - [ -0.0217741800000000, -0.0122761900000000, 0.0153632200000000 ] - [ -0.0002737900000000, -0.0034968100000000, -0.0001302400000000 ] - [ -0.0040072000000000, -0.0035461900000000, -0.0008282600000000 ] - [ -0.0024788300000000, -0.0029808500000000, -0.0008811800000000 ] - [ -0.0053920500000000, -0.0040066800000000, 0.0008807900000000 ] - [ -0.0019370300000000, -0.0030540700000000, -0.0012682700000000 ] - [ -0.0041429500000000, -0.0029960000000000, -0.0000108600000000 ] - [ -0.0024174300000000, -0.0028644300000000, -0.0013299100000000 ] - [ -0.0060652000000000, -0.0005618500000000, -0.0004987300000000 ] - [ 0.0055258300000000, -0.0034388900000000, -0.0005788800000000 ] - [ 0.0005629000000000, -0.0036061800000000, -0.0006453700000000 ] - [ 0.0044247700000000, -0.0032797900000000, -0.0006437500000000 ] - [ -0.0004081400000000, -0.0014246000000000, -0.0040366400000000 ] - [ 0.0047209400000000, -0.0037954300000000, 0.0001153100000000 ] - [ 0.0020466500000000, -0.0030994000000000, -0.0010768300000000 ] - [ 0.0042433700000000, -0.0032830600000000, -0.0006327800000000 ] - [ 0.0014768200000000, 0.0022565000000000, -0.0031272100000000 ] - [ -0.0103309500000000, 0.0069079200000000, 0.0027652500000000 ] - [ -0.0027391500000000, 0.0033839400000000, -0.0009409400000000 ] - [ -0.0037424400000000, 0.0032338800000000, -0.0001603500000000 ] - [ -0.0023011100000000, 0.0029153100000000, -0.0003705800000000 ] - [ -0.0031847300000000, 0.0028588900000000, -0.0020555600000000 ] - [ -0.0029320300000000, 0.0035797500000000, -0.0008184700000000 ] - [ -0.0034980000000000, 0.0035652900000000, -0.0006129600000000 ] - [ 0.0033043500000000, 0.0000262100000000, 0.0022160800000000 ] - [ 0.0054042900000000, 0.0058249700000000, -0.0009342600000000 ] - [ 0.0041073100000000, 0.0055430100000000, 0.0011425600000000 ] - [ 0.0048433300000000, 0.0015325300000000, -0.0006574300000000 ] - [ 0.0030053200000000, 0.0025863000000000, 0.0001196300000000 ] - [ 0.0037959800000000, 0.0038890900000000, 0.0008589600000000 ] - [ 0.0055336100000000, 0.0051534300000000, -0.0021982300000000 ] - [ 0.0030948700000000, 0.0027390300000000, 0.0009656000000000 ] - [ 0.0014768200000000, 0.0022565000000000, 0.0031272100000000 ] - [ -0.0103309500000000, 0.0069079200000000, -0.0027652500000000 ] - [ -0.0027391500000000, 0.0033839400000000, 0.0009409400000000 ] - [ -0.0037424400000000, 0.0032338800000000, 0.0001603500000000 ] - [ -0.0023011100000000, 0.0029153100000000, 0.0003705800000000 ] - [ -0.0031847300000000, 0.0028588900000000, 0.0020555600000000 ] - [ -0.0029320300000000, 0.0035797500000000, 0.0008184700000000 ] - [ -0.0034980000000000, 0.0035652900000000, 0.0006129600000000 ] - [ -0.0217741800000000, -0.0122761900000000, -0.0153632200000000 ] - [ -0.0002737900000000, -0.0034968100000000, 0.0001302400000000 ] - [ -0.0040072000000000, -0.0035461900000000, 0.0008282600000000 ] - [ -0.0024788300000000, -0.0029808500000000, 0.0008811800000000 ] - [ -0.0053920500000000, -0.0040066800000000, -0.0008807900000000 ] - [ -0.0019370300000000, -0.0030540700000000, 0.0012682700000000 ] - [ -0.0041429500000000, -0.0029960000000000, 0.0000108600000000 ] - [ -0.0024174300000000, -0.0028644300000000, 0.0013299100000000 ] - [ -0.0060652000000000, -0.0005618500000000, 0.0004987300000000 ] - [ 0.0055258300000000, -0.0034388900000000, 0.0005788800000000 ] - [ 0.0005629000000000, -0.0036061800000000, 0.0006453700000000 ] - [ 0.0044247700000000, -0.0032797900000000, 0.0006437500000000 ] - [ -0.0004081400000000, -0.0014246000000000, 0.0040366400000000 ] - [ 0.0047209400000000, -0.0037954300000000, -0.0001153100000000 ] - [ 0.0020466500000000, -0.0030994000000000, 0.0010768300000000 ] - [ 0.0042433700000000, -0.0032830600000000, 0.0006327800000000 ] - [ 0.0004605300000000, 0.0004415400000000, 0.0006746900000000 ] - [ -0.0004478100000000, -0.0005625800000000, -0.0005108800000000 ] - [ -0.0036290100000000, -0.0013547200000000, 0.0031855700000000 ] - [ 0.0002415600000000, -0.0006653500000000, -0.0006826300000000 ] - [ 0.0004605300000000, 0.0004415400000000, -0.0006746900000000 ] - [ -0.0004478100000000, -0.0005625800000000, 0.0005108800000000 ] - [ -0.0036290100000000, -0.0013547200000000, -0.0031855700000000 ] - [ 0.0002415600000000, -0.0006653500000000, 0.0006826300000000 ] - [ 0.0034553400000000, -0.0042926000000000, -0.0078370600000000 ] - [ -0.0004247600000000, 0.0010698000000000, 0.0009333600000000 ] - [ -0.0000947900000000, -0.0004312600000000, -0.0001213800000000 ] - [ 0.0000578600000000, 0.0003278800000000, 0.0000267600000000 ] - [ 0.0034553400000000, -0.0042926000000000, 0.0078370600000000 ] - [ -0.0004247600000000, 0.0010698000000000, -0.0009333600000000 ] - [ -0.0000947900000000, -0.0004312600000000, 0.0001213800000000 ] - [ 0.0000578600000000, 0.0003278800000000, -0.0000267600000000 ] - [ -0.0014620900000000, 0.0047219000000000, 0.0105878100000000 ] - [ -0.0032690800000000, -0.0009444500000000, -0.0018775800000000 ] - [ 0.0006363300000000, -0.0013002900000000, 0.0001394300000000 ] - [ -0.0005463200000000, 0.0003171600000000, -0.0003027100000000 ] - [ -0.0014620900000000, 0.0047219000000000, -0.0105878100000000 ] - [ -0.0032690800000000, -0.0009444500000000, 0.0018775800000000 ] - [ 0.0006363300000000, -0.0013002900000000, -0.0001394300000000 ] - [ -0.0005463200000000, 0.0003171600000000, 0.0003027100000000 ] - [ 0.0006106000000000, -0.0014701800000000, -0.0002935400000000 ] - [ -0.0008867600000000, 0.0002490700000000, 0.0002971600000000 ] - [ 0.0043687900000000, 0.0038949600000000, -0.0055727800000000 ] - [ -0.0024062200000000, -0.0002054100000000, 0.0004013600000000 ] - [ 0.0006106000000000, -0.0014701800000000, 0.0002935400000000 ] - [ -0.0008867600000000, 0.0002490700000000, -0.0002971600000000 ] - [ 0.0043687900000000, 0.0038949600000000, 0.0055727800000000 ] - [ -0.0024062200000000, -0.0002054100000000, -0.0004013600000000 ] - [ 0.1436554100000000, 0.0283525600000000, 0.0000000000000000 ] - [ -0.0085429300000000, -0.0026962400000000, 0.0000000000000000 ] - [ -0.0004200400000000, -0.0026990000000000, 0.0000000000000000 ] - [ -0.0044771200000000, -0.0028337200000000, 0.0000000000000000 ] - [ 0.0020631500000000, 0.0005477900000000, 0.0000000000000000 ] - [ -0.0051411400000000, -0.0029837500000000, 0.0000000000000000 ] - [ -0.0013082800000000, -0.0029898700000000, 0.0000000000000000 ] - [ -0.0039811400000000, -0.0032145100000000, 0.0000000000000000 ] - [ 0.0127596600000000, 0.0099060200000000, 0.0000000000000000 ] - [ -0.0010216600000000, -0.0034354100000000, 0.0000000000000000 ] - [ 0.0128051400000000, -0.0149905000000000, 0.0000000000000000 ] - [ -0.0010162900000000, -0.0017282000000000, 0.0000000000000000 ] - [ 0.0058795600000000, -0.0039517200000000, 0.0000000000000000 ] - [ 0.0008147600000000, -0.0023444600000000, 0.0000000000000000 ] - [ 0.0058855900000000, -0.0039909300000000, 0.0000000000000000 ] - [ 0.0008103500000000, -0.0019959000000000, 0.0000000000000000 ] - [ -0.0341873000000000, -0.0097669200000000, 0.0000000000000000 ] - [ -0.0346293600000000, 0.0150762800000000, 0.0000000000000000 ] - [ -0.0027942600000000, 0.0034249200000000, 0.0000000000000000 ] - [ -0.0027843300000000, 0.0017288900000000, 0.0000000000000000 ] - [ -0.0036522800000000, 0.0039602300000000, 0.0000000000000000 ] - [ -0.0036415900000000, 0.0039884600000000, 0.0000000000000000 ] - [ -0.0026005200000000, 0.0023388100000000, 0.0000000000000000 ] - [ -0.0025935600000000, 0.0019943100000000, 0.0000000000000000 ] - [ -0.0066571200000000, 0.0085177700000000, 0.0000000000000000 ] - [ -0.0140271400000000, -0.0275971700000000, 0.0000000000000000 ] - [ 0.0003409300000000, 0.0000868500000000, 0.0000000000000000 ] - [ 0.0006533900000000, 0.0085471600000000, 0.0000000000000000 ] - [ 0.0020888600000000, 0.0032543300000000, 0.0000000000000000 ] - [ 0.0013984300000000, 0.0012493500000000, 0.0000000000000000 ] - [ 0.0006967200000000, 0.0007951500000000, 0.0000000000000000 ] - [ 0.0032755100000000, 0.0032561700000000, 0.0000000000000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000116800000000, -0.0000186500000000, 0.0102670900000000 ] - [ -0.0000083800000000, -0.0000062100000000, 0.0021568800000000 ] - [ 0.0000003900000000, 0.0000008800000000, 0.0004791500000000 ] - [ -0.0000028600000000, 0.0000023900000000, 0.0002744700000000 ] - [ -0.0000057200000000, 0.0000001000000000, -0.0023134300000000 ] - [ 0.0000059200000000, 0.0000010600000000, -0.0011910800000000 ] - [ -0.0000015800000000, -0.0000022200000000, -0.0007497300000000 ] - [ 0.0000031800000000, 0.0000006700000000, -0.0002516600000000 ] - [ -0.0000062100000000, -0.0000083800000000, 0.0021568800000000 ] - [ 0.0000023900000000, -0.0000028600000000, 0.0002744700000000 ] - [ -0.0000186500000000, 0.0000116800000000, 0.0102670900000000 ] - [ 0.0000008800000000, 0.0000003900000000, 0.0004791500000000 ] - [ 0.0000010600000000, 0.0000059200000000, -0.0011910800000000 ] - [ 0.0000006700000000, 0.0000031800000000, -0.0002516600000000 ] - [ 0.0000001000000000, -0.0000057200000000, -0.0023134300000000 ] - [ -0.0000022200000000, -0.0000015800000000, -0.0007497300000000 ] - [ 0.0034292800000000, 0.0029797600000000, 0.0002276600000000 ] - [ 0.0028873300000000, 0.0028873300000000, 0.0007212200000000 ] - [ 0.0044683500000000, 0.0044683500000000, 0.0008758000000000 ] - [ 0.0029797600000000, 0.0034292800000000, 0.0002276600000000 ] - [ 0.0030773700000000, 0.0037876100000000, -0.0015722100000000 ] - [ 0.0038287700000000, 0.0038287700000000, -0.0017708200000000 ] - [ 0.0007081300000000, 0.0007081300000000, -0.0051592800000000 ] - [ 0.0037876100000000, 0.0030773700000000, -0.0015722100000000 ] - [ -0.0138042600000000, -0.0138042600000000, 0.0252631400000000 ] - [ -0.0032557000000000, -0.0031893500000000, 0.0000469000000000 ] - [ -0.0031893500000000, -0.0032557000000000, 0.0000469000000000 ] - [ -0.0033226800000000, -0.0033226800000000, -0.0004626500000000 ] - [ -0.0031160000000000, -0.0031160000000000, -0.0042544000000000 ] - [ -0.0032583000000000, -0.0032914100000000, -0.0012998300000000 ] - [ -0.0032914100000000, -0.0032583000000000, -0.0012998300000000 ] - [ -0.0032144400000000, -0.0032144400000000, -0.0008455500000000 ] - [ 0.0040153100000000, -0.0039248100000000, 0.0064776800000000 ] - [ 0.0032258500000000, -0.0033679300000000, -0.0003143000000000 ] - [ 0.0033680100000000, -0.0027067300000000, 0.0008718800000000 ] - [ 0.0032051600000000, -0.0031554300000000, -0.0003998000000000 ] - [ 0.0011988200000000, -0.0012939600000000, -0.0055834900000000 ] - [ 0.0034637000000000, -0.0031226500000000, -0.0010705600000000 ] - [ 0.0032842000000000, -0.0038949000000000, -0.0016558500000000 ] - [ 0.0033609600000000, -0.0033577700000000, -0.0010149300000000 ] - [ -0.0027067300000000, 0.0033680100000000, 0.0008718800000000 ] - [ -0.0039248100000000, 0.0040153100000000, 0.0064776800000000 ] - [ -0.0031554300000000, 0.0032051600000000, -0.0003998000000000 ] - [ -0.0033679300000000, 0.0032258500000000, -0.0003143000000000 ] - [ -0.0038949000000000, 0.0032842000000000, -0.0016558500000000 ] - [ -0.0012939600000000, 0.0011988200000000, -0.0055834900000000 ] - [ -0.0033577700000000, 0.0033609600000000, -0.0010149300000000 ] - [ -0.0031226500000000, 0.0034637000000000, -0.0010705600000000 ] - [ 0.0030765200000000, 0.0035138700000000, 0.0016021600000000 ] - [ 0.0036175900000000, 0.0036175900000000, 0.0020846100000000 ] - [ 0.0020365100000000, 0.0020365100000000, 0.0022416200000000 ] - [ 0.0035138700000000, 0.0030765200000000, 0.0016021600000000 ] - [ 0.0034241600000000, 0.0027247600000000, -0.0002146600000000 ] - [ 0.0026888600000000, 0.0026888600000000, -0.0004160300000000 ] - [ 0.0058044800000000, 0.0058044800000000, -0.0038256400000000 ] - [ 0.0027247600000000, 0.0034241600000000, -0.0002146600000000 ] - [ -0.0037913900000000, 0.0031350200000000, 0.0022438200000000 ] - [ -0.0029236500000000, 0.0024259800000000, 0.0081046000000000 ] - [ -0.0033381500000000, 0.0032883800000000, 0.0009774900000000 ] - [ -0.0031360900000000, 0.0032814600000000, 0.0010501900000000 ] - [ -0.0026182400000000, 0.0032232900000000, -0.0003009400000000 ] - [ -0.0051906300000000, 0.0052868400000000, -0.0042016000000000 ] - [ -0.0031377600000000, 0.0031346700000000, 0.0003600400000000 ] - [ -0.0033850000000000, 0.0030433700000000, 0.0002814800000000 ] - [ 0.0080110100000000, 0.0080110100000000, 0.0272568000000000 ] - [ -0.0032544800000000, -0.0033138400000000, 0.0014109500000000 ] - [ -0.0033138400000000, -0.0032544800000000, 0.0014109500000000 ] - [ -0.0031837800000000, -0.0031837800000000, 0.0008945400000000 ] - [ -0.0034066800000000, -0.0034066800000000, -0.0028963900000000 ] - [ -0.0032435100000000, -0.0032167400000000, 0.0000545300000000 ] - [ -0.0032167400000000, -0.0032435100000000, 0.0000545300000000 ] - [ -0.0032946900000000, -0.0032946900000000, 0.0005056700000000 ] - [ 0.0024259800000000, -0.0029236500000000, 0.0081046000000000 ] - [ 0.0032814600000000, -0.0031360900000000, 0.0010501900000000 ] - [ 0.0031350200000000, -0.0037913900000000, 0.0022438200000000 ] - [ 0.0032883800000000, -0.0033381500000000, 0.0009774900000000 ] - [ 0.0052868400000000, -0.0051906300000000, -0.0042016000000000 ] - [ 0.0030433700000000, -0.0033850000000000, 0.0002814800000000 ] - [ 0.0032232900000000, -0.0026182400000000, -0.0003009400000000 ] - [ 0.0031346700000000, -0.0031377600000000, 0.0003600400000000 ] - [ 0.0002783100000000, -0.0002007800000000, -0.0000481300000000 ] - [ 0.0001082300000000, 0.0001082300000000, -0.0000833500000000 ] - [ -0.0035378800000000, -0.0035378800000000, 0.0042891800000000 ] - [ -0.0002007800000000, 0.0002783100000000, -0.0000481300000000 ] - [ -0.0002795000000000, 0.0002011300000000, -0.0000560200000000 ] - [ -0.0001089700000000, -0.0001089700000000, -0.0000882400000000 ] - [ 0.0035940800000000, 0.0035940800000000, 0.0042758400000000 ] - [ 0.0002011300000000, -0.0002795000000000, -0.0000560200000000 ] - [ 0.0002795700000000, 0.0002795700000000, 0.0120977100000000 ] - [ 0.0000729300000000, 0.0001647200000000, -0.0001197900000000 ] - [ 0.0001647200000000, 0.0000729300000000, -0.0001197900000000 ] - [ 0.0000568200000000, 0.0000568200000000, 0.0000180200000000 ] - [ -0.0003195200000000, -0.0003195200000000, 0.0122233500000000 ] - [ -0.0000736200000000, -0.0001647100000000, -0.0001231900000000 ] - [ -0.0001647100000000, -0.0000736200000000, -0.0001231900000000 ] - [ -0.0000566700000000, -0.0000566700000000, 0.0000151900000000 ] - [ -0.0089117200000000, 0.0050993500000000, 0.0079839600000000 ] - [ 0.0028797200000000, 0.0005036800000000, 0.0006109700000000 ] - [ -0.0000038100000000, -0.0010728000000000, -0.0000735800000000 ] - [ 0.0000836300000000, -0.0001571600000000, -0.0000008700000000 ] - [ 0.0090018200000000, -0.0051491500000000, 0.0080278400000000 ] - [ -0.0028915300000000, -0.0005014200000000, 0.0005967000000000 ] - [ 0.0000026500000000, 0.0010713700000000, -0.0000776900000000 ] - [ -0.0000813900000000, 0.0001580200000000, -0.0000067300000000 ] - [ 0.0005036800000000, 0.0028797200000000, 0.0006109700000000 ] - [ -0.0001571600000000, 0.0000836300000000, -0.0000008700000000 ] - [ 0.0050993500000000, -0.0089117200000000, 0.0079839600000000 ] - [ -0.0010728000000000, -0.0000038100000000, -0.0000735800000000 ] - [ -0.0005014200000000, -0.0028915300000000, 0.0005967000000000 ] - [ 0.0001580200000000, -0.0000813900000000, -0.0000067300000000 ] - [ -0.0051491500000000, 0.0090018200000000, 0.0080278400000000 ] - [ 0.0010713700000000, 0.0000026500000000, -0.0000776900000000 ] - [ -0.0030070100000000, -0.0030070100000000, -0.1055776800000000 ] - [ -0.0026186000000000, -0.0026208900000000, -0.0009746000000000 ] - [ -0.0026208900000000, -0.0026186000000000, -0.0009746000000000 ] - [ -0.0026172000000000, -0.0026172000000000, -0.0004028300000000 ] - [ -0.0026098800000000, -0.0026098800000000, 0.0074551100000000 ] - [ -0.0026212500000000, -0.0026186300000000, 0.0009870400000000 ] - [ -0.0026186300000000, -0.0026212500000000, 0.0009870400000000 ] - [ -0.0026180700000000, -0.0026180700000000, 0.0003706300000000 ] - [ 0.0026115200000000, -0.0025604300000000, -0.0117626000000000 ] - [ 0.0026184200000000, -0.0026177500000000, -0.0007902000000000 ] - [ 0.0025941500000000, -0.0026558200000000, -0.0117573500000000 ] - [ 0.0026271900000000, -0.0026244400000000, -0.0007908800000000 ] - [ 0.0026306700000000, -0.0026320600000000, 0.0040716400000000 ] - [ 0.0026180700000000, -0.0026210000000000, 0.0008283600000000 ] - [ 0.0026223600000000, -0.0026165100000000, 0.0040639000000000 ] - [ 0.0026208000000000, -0.0026241700000000, 0.0008279200000000 ] - [ -0.0026558200000000, 0.0025941500000000, -0.0117573500000000 ] - [ -0.0025604300000000, 0.0026115200000000, -0.0117626000000000 ] - [ -0.0026244400000000, 0.0026271900000000, -0.0007908800000000 ] - [ -0.0026177500000000, 0.0026184200000000, -0.0007902000000000 ] - [ -0.0026165100000000, 0.0026223600000000, 0.0040639000000000 ] - [ -0.0026320600000000, 0.0026306700000000, 0.0040716400000000 ] - [ -0.0026241700000000, 0.0026208000000000, 0.0008279200000000 ] - [ -0.0026210000000000, 0.0026180700000000, 0.0008283600000000 ] - [ 0.0026043600000000, 0.0026279700000000, -0.0009773700000000 ] - [ 0.0027033900000000, 0.0027033900000000, -0.0146792400000000 ] - [ 0.0026149300000000, 0.0026149300000000, -0.0020284700000000 ] - [ 0.0026279700000000, 0.0026043600000000, -0.0009773700000000 ] - [ 0.0026232600000000, 0.0026207000000000, 0.0012112400000000 ] - [ 0.0026073600000000, 0.0026073600000000, 0.0066146400000000 ] - [ 0.0026180600000000, 0.0026180600000000, 0.0024805000000000 ] - [ 0.0026207000000000, 0.0026232600000000, 0.0012112400000000 ]