# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f2fb98e8-0d94-4b8e-a87d-0750ac65bd1e/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 BaNd2PdO5 / P4/mbm (127) / materials id 8514](https://mdr.nims.go.jp/datasets/d503ab61-2efe-4285-b7fc-f4797f4fe5af) ## 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: - [ 6.713881920000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.713881920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.880261460000000 ] # 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: [ 0.640546230000000, 0.140546230000000, 0.250416200000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.359453770000000, 0.859453770000000, 0.250416200000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.140546230000000, 0.359453770000000, 0.250416200000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.859453770000000, 0.640546230000000, 0.250416200000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.640546230000000, 0.140546230000000, 0.749583800000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.859453770000000, 0.640546230000000, 0.749583800000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.359453770000000, 0.859453770000000, 0.749583800000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.140546230000000, 0.359453770000000, 0.749583800000000 ] 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: Nd # 15 coordinates: [ 0.172663890000000, 0.672663890000000, 0.500000000000000 ] mass: 144.242000 - symbol: Nd # 16 coordinates: [ 0.327336110000000, 0.172663890000000, 0.500000000000000 ] mass: 144.242000 - symbol: Nd # 17 coordinates: [ 0.672663890000000, 0.827336110000000, 0.500000000000000 ] mass: 144.242000 - symbol: Nd # 18 coordinates: [ 0.827336110000000, 0.327336110000000, 0.500000000000000 ] mass: 144.242000 reciprocal_lattice: # without 2pi - [ 0.148945127709365, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.148945127709365, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.170060465304548 ] # c*unit_cell: lattice: - [ 6.713881920000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.713881920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.880261460000000 ] # 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: [ 0.640546230000000, 0.140546230000000, 0.250416200000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.359453770000000, 0.859453770000000, 0.250416200000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.140546230000000, 0.359453770000000, 0.250416200000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.859453770000000, 0.640546230000000, 0.250416200000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.640546230000000, 0.140546230000000, 0.749583800000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.859453770000000, 0.640546230000000, 0.749583800000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.359453770000000, 0.859453770000000, 0.749583800000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.140546230000000, 0.359453770000000, 0.749583800000000 ] 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: Nd # 15 coordinates: [ 0.172663890000000, 0.672663890000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 15 - symbol: Nd # 16 coordinates: [ 0.327336110000000, 0.172663890000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 16 - symbol: Nd # 17 coordinates: [ 0.672663890000000, 0.827336110000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 18 coordinates: [ 0.827336110000000, 0.327336110000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 18supercell: lattice: - [ 13.427763840000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.427763840000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.760522920000000 ] # 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: [ 0.320273115000000, 0.070273115000000, 0.125208100000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.820273115000000, 0.070273115000000, 0.125208100000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.320273115000000, 0.570273115000000, 0.125208100000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.820273115000000, 0.570273115000000, 0.125208100000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.320273115000000, 0.070273115000000, 0.625208100000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 22 coordinates: [ 0.820273115000000, 0.070273115000000, 0.625208100000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 23 coordinates: [ 0.320273115000000, 0.570273115000000, 0.625208100000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.820273115000000, 0.570273115000000, 0.625208100000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 25 coordinates: [ 0.179726885000000, 0.429726885000000, 0.125208100000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.679726885000000, 0.429726885000000, 0.125208100000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.179726885000000, 0.929726885000000, 0.125208100000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.679726885000000, 0.929726885000000, 0.125208100000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.179726885000000, 0.429726885000000, 0.625208100000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.679726885000000, 0.429726885000000, 0.625208100000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 31 coordinates: [ 0.179726885000000, 0.929726885000000, 0.625208100000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 32 coordinates: [ 0.679726885000000, 0.929726885000000, 0.625208100000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.070273115000000, 0.179726885000000, 0.125208100000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.570273115000000, 0.179726885000000, 0.125208100000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.070273115000000, 0.679726885000000, 0.125208100000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.570273115000000, 0.679726885000000, 0.125208100000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.070273115000000, 0.179726885000000, 0.625208100000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.570273115000000, 0.179726885000000, 0.625208100000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 39 coordinates: [ 0.070273115000000, 0.679726885000000, 0.625208100000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.570273115000000, 0.679726885000000, 0.625208100000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.429726885000000, 0.320273115000000, 0.125208100000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.929726885000000, 0.320273115000000, 0.125208100000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.429726885000000, 0.820273115000000, 0.125208100000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.929726885000000, 0.820273115000000, 0.125208100000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.429726885000000, 0.320273115000000, 0.625208100000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.929726885000000, 0.320273115000000, 0.625208100000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.429726885000000, 0.820273115000000, 0.625208100000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.929726885000000, 0.820273115000000, 0.625208100000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.320273115000000, 0.070273115000000, 0.374791900000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.820273115000000, 0.070273115000000, 0.374791900000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.320273115000000, 0.570273115000000, 0.374791900000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.820273115000000, 0.570273115000000, 0.374791900000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.320273115000000, 0.070273115000000, 0.874791900000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.820273115000000, 0.070273115000000, 0.874791900000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.320273115000000, 0.570273115000000, 0.874791900000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.820273115000000, 0.570273115000000, 0.874791900000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.429726885000000, 0.320273115000000, 0.374791900000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.929726885000000, 0.320273115000000, 0.374791900000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.429726885000000, 0.820273115000000, 0.374791900000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.929726885000000, 0.820273115000000, 0.374791900000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.429726885000000, 0.320273115000000, 0.874791900000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.929726885000000, 0.320273115000000, 0.874791900000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.429726885000000, 0.820273115000000, 0.874791900000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.929726885000000, 0.820273115000000, 0.874791900000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.179726885000000, 0.429726885000000, 0.374791900000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.679726885000000, 0.429726885000000, 0.374791900000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.179726885000000, 0.929726885000000, 0.374791900000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.679726885000000, 0.929726885000000, 0.374791900000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.179726885000000, 0.429726885000000, 0.874791900000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.679726885000000, 0.429726885000000, 0.874791900000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.179726885000000, 0.929726885000000, 0.874791900000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.679726885000000, 0.929726885000000, 0.874791900000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.070273115000000, 0.179726885000000, 0.374791900000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.570273115000000, 0.179726885000000, 0.374791900000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.070273115000000, 0.679726885000000, 0.374791900000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.570273115000000, 0.679726885000000, 0.374791900000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.070273115000000, 0.179726885000000, 0.874791900000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.570273115000000, 0.179726885000000, 0.874791900000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.070273115000000, 0.679726885000000, 0.874791900000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.570273115000000, 0.679726885000000, 0.874791900000000 ] 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: Nd # 113 coordinates: [ 0.086331945000000, 0.336331945000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 113 - symbol: Nd # 114 coordinates: [ 0.586331945000000, 0.336331945000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 113 - symbol: Nd # 115 coordinates: [ 0.086331945000000, 0.836331945000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 113 - symbol: Nd # 116 coordinates: [ 0.586331945000000, 0.836331945000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 113 - symbol: Nd # 117 coordinates: [ 0.086331945000000, 0.336331945000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 113 - symbol: Nd # 118 coordinates: [ 0.586331945000000, 0.336331945000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 113 - symbol: Nd # 119 coordinates: [ 0.086331945000000, 0.836331945000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 113 - symbol: Nd # 120 coordinates: [ 0.586331945000000, 0.836331945000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 113 - symbol: Nd # 121 coordinates: [ 0.163668055000000, 0.086331945000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 121 - symbol: Nd # 122 coordinates: [ 0.663668055000000, 0.086331945000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 121 - symbol: Nd # 123 coordinates: [ 0.163668055000000, 0.586331945000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 121 - symbol: Nd # 124 coordinates: [ 0.663668055000000, 0.586331945000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 121 - symbol: Nd # 125 coordinates: [ 0.163668055000000, 0.086331945000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 121 - symbol: Nd # 126 coordinates: [ 0.663668055000000, 0.086331945000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 121 - symbol: Nd # 127 coordinates: [ 0.163668055000000, 0.586331945000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 121 - symbol: Nd # 128 coordinates: [ 0.663668055000000, 0.586331945000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 121 - symbol: Nd # 129 coordinates: [ 0.336331945000000, 0.413668055000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 129 - symbol: Nd # 130 coordinates: [ 0.836331945000000, 0.413668055000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 129 - symbol: Nd # 131 coordinates: [ 0.336331945000000, 0.913668055000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 129 - symbol: Nd # 132 coordinates: [ 0.836331945000000, 0.913668055000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 129 - symbol: Nd # 133 coordinates: [ 0.336331945000000, 0.413668055000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 129 - symbol: Nd # 134 coordinates: [ 0.836331945000000, 0.413668055000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 129 - symbol: Nd # 135 coordinates: [ 0.336331945000000, 0.913668055000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 129 - symbol: Nd # 136 coordinates: [ 0.836331945000000, 0.913668055000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 129 - symbol: Nd # 137 coordinates: [ 0.413668055000000, 0.163668055000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 137 - symbol: Nd # 138 coordinates: [ 0.913668055000000, 0.163668055000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 137 - symbol: Nd # 139 coordinates: [ 0.413668055000000, 0.663668055000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 137 - symbol: Nd # 140 coordinates: [ 0.913668055000000, 0.663668055000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 137 - symbol: Nd # 141 coordinates: [ 0.413668055000000, 0.163668055000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 137 - symbol: Nd # 142 coordinates: [ 0.913668055000000, 0.163668055000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 137 - symbol: Nd # 143 coordinates: [ 0.413668055000000, 0.663668055000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 137 - symbol: Nd # 144 coordinates: [ 0.913668055000000, 0.663668055000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 137born_effective_charge:- # 1 (O) - [ -3.034643920000000, -0.356190570000000, 0.000000000000000 ] - [ 0.356190570000000, -3.034643920000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.178718570000000 ]- # 2 (O) - [ -3.034643920000000, 0.356190570000000, 0.000000000000000 ] - [ -0.356190570000000, -3.034643920000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.178718570000000 ]- # 3 (O) - [ -2.199988940000000, -0.328262720000000, -0.429137390000000 ] - [ -0.328262720000000, -2.199988940000000, -0.429137390000000 ] - [ -0.624834960000000, -0.624834960000000, -2.809098670000000 ]- # 4 (O) - [ -2.199988940000000, -0.328262720000000, 0.429137390000000 ] - [ -0.328262720000000, -2.199988940000000, 0.429137390000000 ] - [ 0.624834960000000, 0.624834960000000, -2.809098670000000 ]- # 5 (O) - [ -2.199988940000000, 0.328262720000000, -0.429137390000000 ] - [ 0.328262720000000, -2.199988940000000, 0.429137390000000 ] - [ -0.624834960000000, 0.624834960000000, -2.809098670000000 ]- # 6 (O) - [ -2.199988940000000, 0.328262720000000, 0.429137390000000 ] - [ 0.328262720000000, -2.199988940000000, -0.429137390000000 ] - [ 0.624834960000000, -0.624834960000000, -2.809098670000000 ]- # 7 (O) - [ -2.199988940000000, -0.328262720000000, 0.429137390000000 ] - [ -0.328262720000000, -2.199988940000000, 0.429137390000000 ] - [ 0.624834960000000, 0.624834960000000, -2.809098670000000 ]- # 8 (O) - [ -2.199988940000000, 0.328262720000000, -0.429137390000000 ] - [ 0.328262720000000, -2.199988940000000, 0.429137390000000 ] - [ -0.624834960000000, 0.624834960000000, -2.809098670000000 ]- # 9 (O) - [ -2.199988940000000, -0.328262720000000, -0.429137390000000 ] - [ -0.328262720000000, -2.199988940000000, -0.429137390000000 ] - [ -0.624834960000000, -0.624834960000000, -2.809098670000000 ]- # 10 (O) - [ -2.199988940000000, 0.328262720000000, 0.429137390000000 ] - [ 0.328262720000000, -2.199988940000000, -0.429137390000000 ] - [ 0.624834960000000, -0.624834960000000, -2.809098670000000 ]- # 11 (Pd) - [ 0.231371090000000, 1.006953270000000, 0.000000000000000 ] - [ 1.006953270000000, 0.231371090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.266649880000000 ]- # 12 (Pd) - [ 0.231371090000000, -1.006953270000000, 0.000000000000000 ] - [ -1.006953270000000, 0.231371090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.266649880000000 ]- # 13 (Ba) - [ 2.928308290000000, 0.087728110000000, 0.000000000000000 ] - [ -0.087728110000000, 2.928308290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.751315780000000 ]- # 14 (Ba) - [ 2.928308290000000, -0.087728110000000, 0.000000000000000 ] - [ 0.087728110000000, 2.928308290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.751315780000000 ]- # 15 (Nd) - [ 4.337460150000000, 0.544477790000000, 0.000000000000000 ] - [ 0.544477790000000, 4.337460150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.198573800000000 ]- # 16 (Nd) - [ 4.337460150000000, -0.544477790000000, 0.000000000000000 ] - [ -0.544477790000000, 4.337460150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.198573800000000 ]- # 17 (Nd) - [ 4.337460150000000, -0.544477790000000, 0.000000000000000 ] - [ -0.544477790000000, 4.337460150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.198573800000000 ]- # 18 (Nd) - [ 4.337460150000000, 0.544477790000000, 0.000000000000000 ] - [ 0.544477790000000, 4.337460150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.198573800000000 ]dielectric_constant: - [ 5.596860890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.596860890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.159874250000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0786580900000000, 0.0000059900000000, 0.0000000000000000 ] - [ 0.0030936300000000, 0.0003030800000000, 0.0000000000000000 ] - [ -0.0012966200000000, -0.0003029900000000, 0.0000000000000000 ] - [ 0.0014291300000000, 0.0000000400000000, 0.0000000000000000 ] - [ -0.0010375600000000, -0.0000001800000000, 0.0000000000000000 ] - [ 0.0012463800000000, 0.0003642400000000, 0.0000000000000000 ] - [ -0.0003069900000000, -0.0003639800000000, 0.0000000000000000 ] - [ 0.0004676500000000, 0.0000000800000000, 0.0000000000000000 ] - [ 0.0024447100000000, 0.0019525500000000, 0.0000000000000000 ] - [ 0.0024313800000000, -0.0076581900000000, 0.0000000000000000 ] - [ 0.0024131300000000, -0.0075589100000000, 0.0000000000000000 ] - [ 0.0023993700000000, 0.0019402700000000, 0.0000000000000000 ] - [ -0.0000618300000000, 0.0004029900000000, 0.0000000000000000 ] - [ -0.0000680000000000, -0.0004668800000000, 0.0000000000000000 ] - [ -0.0000616300000000, -0.0004673900000000, 0.0000000000000000 ] - [ -0.0000674500000000, 0.0004035600000000, 0.0000000000000000 ] - [ -0.0009702100000000, -0.0025677500000000, -0.0049158100000000 ] - [ 0.0052930800000000, 0.0042977700000000, -0.0006140800000000 ] - [ 0.0023185400000000, 0.0053307200000000, -0.0026794300000000 ] - [ 0.0045530700000000, 0.0034484800000000, -0.0005809100000000 ] - [ 0.0029415600000000, 0.0034502800000000, -0.0010040700000000 ] - [ 0.0044117000000000, 0.0039204000000000, -0.0009652700000000 ] - [ 0.0027080600000000, 0.0032551400000000, -0.0018145300000000 ] - [ 0.0040942000000000, 0.0035383100000000, -0.0007684200000000 ] - [ -0.0081293300000000, -0.0098307200000000, 0.0029553600000000 ] - [ -0.0019368400000000, -0.0029253200000000, -0.0013433200000000 ] - [ -0.0049091300000000, -0.0018958200000000, 0.0007186400000000 ] - [ -0.0026726500000000, -0.0037828100000000, -0.0013776800000000 ] - [ -0.0042831000000000, -0.0037870300000000, -0.0009545000000000 ] - [ -0.0028190100000000, -0.0033082800000000, -0.0009893000000000 ] - [ -0.0045172100000000, -0.0039724100000000, -0.0001418600000000 ] - [ -0.0031367700000000, -0.0036919000000000, -0.0011864400000000 ] - [ 0.0132815100000000, 0.0004353800000000, 0.0063959300000000 ] - [ 0.0070846500000000, -0.0032020000000000, -0.0030000400000000 ] - [ 0.0034815700000000, -0.0042285700000000, -0.0006330100000000 ] - [ 0.0038608200000000, -0.0034778500000000, -0.0011623600000000 ] - [ 0.0026232200000000, -0.0030028400000000, -0.0018654100000000 ] - [ 0.0047327000000000, -0.0046771200000000, 0.0005965100000000 ] - [ 0.0034271000000000, -0.0038244400000000, -0.0011554900000000 ] - [ 0.0038457600000000, -0.0035525900000000, -0.0006913900000000 ] - [ 0.0061151200000000, 0.0077212400000000, -0.0084345700000000 ] - [ -0.0001698900000000, 0.0040154000000000, 0.0010169400000000 ] - [ -0.0037519500000000, 0.0029977900000000, -0.0013240400000000 ] - [ -0.0033650600000000, 0.0037533400000000, -0.0007941900000000 ] - [ -0.0046204500000000, 0.0042268500000000, -0.0000872000000000 ] - [ -0.0024938700000000, 0.0025562700000000, -0.0025467300000000 ] - [ -0.0038049100000000, 0.0034054900000000, -0.0007995800000000 ] - [ -0.0033815200000000, 0.0036750700000000, -0.0012641400000000 ] - [ -0.0009702100000000, -0.0025677500000000, 0.0049158100000000 ] - [ 0.0052930800000000, 0.0042977700000000, 0.0006140800000000 ] - [ 0.0023185400000000, 0.0053307200000000, 0.0026794300000000 ] - [ 0.0045530700000000, 0.0034484800000000, 0.0005809100000000 ] - [ 0.0029415600000000, 0.0034502800000000, 0.0010040700000000 ] - [ 0.0044117000000000, 0.0039204000000000, 0.0009652700000000 ] - [ 0.0027080600000000, 0.0032551400000000, 0.0018145300000000 ] - [ 0.0040942000000000, 0.0035383100000000, 0.0007684200000000 ] - [ 0.0061151200000000, 0.0077212400000000, 0.0084345700000000 ] - [ -0.0001698900000000, 0.0040154000000000, -0.0010169400000000 ] - [ -0.0037519500000000, 0.0029977900000000, 0.0013240400000000 ] - [ -0.0033650600000000, 0.0037533400000000, 0.0007941900000000 ] - [ -0.0046204500000000, 0.0042268500000000, 0.0000872000000000 ] - [ -0.0024938700000000, 0.0025562700000000, 0.0025467300000000 ] - [ -0.0038049100000000, 0.0034054900000000, 0.0007995800000000 ] - [ -0.0033815200000000, 0.0036750700000000, 0.0012641400000000 ] - [ -0.0081293300000000, -0.0098307200000000, -0.0029553600000000 ] - [ -0.0019368400000000, -0.0029253200000000, 0.0013433200000000 ] - [ -0.0049091300000000, -0.0018958200000000, -0.0007186400000000 ] - [ -0.0026726500000000, -0.0037828100000000, 0.0013776800000000 ] - [ -0.0042831000000000, -0.0037870300000000, 0.0009545000000000 ] - [ -0.0028190100000000, -0.0033082800000000, 0.0009893000000000 ] - [ -0.0045172100000000, -0.0039724100000000, 0.0001418600000000 ] - [ -0.0031367700000000, -0.0036919000000000, 0.0011864400000000 ] - [ 0.0132815100000000, 0.0004353800000000, -0.0063959300000000 ] - [ 0.0070846500000000, -0.0032020000000000, 0.0030000400000000 ] - [ 0.0034815700000000, -0.0042285700000000, 0.0006330100000000 ] - [ 0.0038608200000000, -0.0034778500000000, 0.0011623600000000 ] - [ 0.0026232200000000, -0.0030028400000000, 0.0018654100000000 ] - [ 0.0047327000000000, -0.0046771200000000, -0.0005965100000000 ] - [ 0.0034271000000000, -0.0038244400000000, 0.0011554900000000 ] - [ 0.0038457600000000, -0.0035525900000000, 0.0006913900000000 ] - [ 0.0005759200000000, 0.0008595700000000, 0.0008317600000000 ] - [ -0.0000980700000000, -0.0004156700000000, -0.0000830700000000 ] - [ 0.0005843500000000, 0.0008610300000000, -0.0008308600000000 ] - [ -0.0000992100000000, -0.0004156000000000, 0.0000840600000000 ] - [ 0.0005759200000000, 0.0008595700000000, -0.0008317600000000 ] - [ -0.0000980700000000, -0.0004156700000000, 0.0000830700000000 ] - [ 0.0005843500000000, 0.0008610300000000, 0.0008308600000000 ] - [ -0.0000992100000000, -0.0004156000000000, -0.0000840600000000 ] - [ -0.0000421900000000, 0.0013434800000000, -0.0023046700000000 ] - [ -0.0000363700000000, 0.0013495400000000, 0.0023146600000000 ] - [ -0.0000506400000000, 0.0000268000000000, -0.0002326100000000 ] - [ -0.0000512400000000, 0.0000256500000000, 0.0002329300000000 ] - [ -0.0000421900000000, 0.0013434800000000, 0.0023046700000000 ] - [ -0.0000363700000000, 0.0013495400000000, -0.0023146600000000 ] - [ -0.0000506400000000, 0.0000268000000000, 0.0002326100000000 ] - [ -0.0000512400000000, 0.0000256500000000, -0.0002329300000000 ] - [ 0.0055519800000000, -0.0001575400000000, -0.0000449900000000 ] - [ -0.0022607600000000, -0.0002759200000000, 0.0000043200000000 ] - [ 0.0005710500000000, 0.0000722300000000, -0.0000013000000000 ] - [ -0.0005232500000000, 0.0001148300000000, 0.0000006200000000 ] - [ 0.0055519800000000, -0.0001575400000000, 0.0000449900000000 ] - [ -0.0022607600000000, -0.0002759200000000, -0.0000043200000000 ] - [ 0.0005710500000000, 0.0000722300000000, 0.0000013000000000 ] - [ -0.0005232500000000, 0.0001148300000000, -0.0000006200000000 ] - [ -0.0003237700000000, -0.0012535400000000, -0.0011213800000000 ] - [ -0.0002088900000000, 0.0009806200000000, 0.0011198500000000 ] - [ -0.0002169600000000, 0.0009770100000000, -0.0011114600000000 ] - [ -0.0003198700000000, -0.0012570100000000, 0.0011214800000000 ] - [ -0.0003237700000000, -0.0012535400000000, 0.0011213800000000 ] - [ -0.0002088900000000, 0.0009806200000000, -0.0011198500000000 ] - [ -0.0002169600000000, 0.0009770100000000, 0.0011114600000000 ] - [ -0.0003198700000000, -0.0012570100000000, -0.0011214800000000 ] - [ 0.0058820300000000, 0.0051985000000000, 0.0000000000000000 ] - [ -0.0086368500000000, -0.0049127100000000, 0.0000000000000000 ] - [ -0.0020941000000000, -0.0036746300000000, 0.0000000000000000 ] - [ -0.0042807800000000, -0.0014437000000000, 0.0000000000000000 ] - [ -0.0013159800000000, -0.0021518800000000, 0.0000000000000000 ] - [ -0.0039791800000000, -0.0037336800000000, 0.0000000000000000 ] - [ -0.0019691100000000, -0.0024026200000000, 0.0000000000000000 ] - [ -0.0031423300000000, -0.0025244100000000, 0.0000000000000000 ] - [ 0.0135285200000000, -0.0064751700000000, 0.0000000000000000 ] - [ -0.0016643400000000, -0.0016863200000000, 0.0000000000000000 ] - [ 0.0055433100000000, -0.0007661200000000, 0.0000000000000000 ] - [ 0.0009670900000000, -0.0031311600000000, 0.0000000000000000 ] - [ 0.0042474500000000, -0.0037790300000000, 0.0000000000000000 ] - [ 0.0010393900000000, -0.0018807100000000, 0.0000000000000000 ] - [ 0.0031124700000000, -0.0024546500000000, 0.0000000000000000 ] - [ 0.0019904900000000, -0.0026113700000000, 0.0000000000000000 ] - [ 0.0083845100000000, -0.0007150900000000, 0.0000000000000000 ] - [ -0.0070207300000000, 0.0036852500000000, 0.0000000000000000 ] - [ 0.0001821100000000, 0.0046114600000000, 0.0000000000000000 ] - [ -0.0044254000000000, 0.0022505400000000, 0.0000000000000000 ] - [ -0.0011233800000000, 0.0016131800000000, 0.0000000000000000 ] - [ -0.0043439700000000, 0.0035010800000000, 0.0000000000000000 ] - [ -0.0022668700000000, 0.0029230700000000, 0.0000000000000000 ] - [ -0.0033953500000000, 0.0027734100000000, 0.0000000000000000 ] - [ 0.0123866800000000, 0.0100963500000000, 0.0000000000000000 ] - [ -0.0032399400000000, 0.0005013900000000, 0.0000000000000000 ] - [ 0.0032924200000000, 0.0017153700000000, 0.0000000000000000 ] - [ 0.0011062800000000, 0.0039283900000000, 0.0000000000000000 ] - [ 0.0040878400000000, 0.0032288900000000, 0.0000000000000000 ] - [ 0.0013990700000000, 0.0016499100000000, 0.0000000000000000 ] - [ 0.0034178500000000, 0.0029829900000000, 0.0000000000000000 ] - [ 0.0022379000000000, 0.0028573100000000, 0.0000000000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0421588800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001271700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001271700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000845400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0061030700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003058900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003058900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000916500000000 ] - [ 0.0000152700000000, 0.0000047100000000, -0.0003923100000000 ] - [ -0.0000047100000000, 0.0000152700000000, -0.0003923100000000 ] - [ 0.0000047100000000, -0.0000152700000000, -0.0003923100000000 ] - [ -0.0000152700000000, -0.0000047100000000, -0.0003923100000000 ] - [ -0.0000019100000000, -0.0000024000000000, 0.0004872500000000 ] - [ 0.0000024000000000, -0.0000019100000000, 0.0004872500000000 ] - [ -0.0000024000000000, 0.0000019100000000, 0.0004872500000000 ] - [ 0.0000019100000000, 0.0000024000000000, 0.0004872500000000 ] - [ 0.0009630900000000, 0.0113966300000000, -0.0000353100000000 ] - [ 0.0037812700000000, 0.0036169000000000, -0.0013261600000000 ] - [ 0.0031313600000000, 0.0038212100000000, -0.0018538500000000 ] - [ 0.0036649900000000, 0.0035896200000000, -0.0011053700000000 ] - [ 0.0040662600000000, 0.0028752000000000, 0.0003260500000000 ] - [ 0.0035046000000000, 0.0035566800000000, -0.0007061900000000 ] - [ 0.0041789600000000, 0.0040248700000000, 0.0000993500000000 ] - [ 0.0035321400000000, 0.0036421000000000, -0.0008237200000000 ] - [ -0.0009630900000000, -0.0113966300000000, -0.0000353100000000 ] - [ -0.0037812700000000, -0.0036169000000000, -0.0013261600000000 ] - [ -0.0031313600000000, -0.0038212100000000, -0.0018538500000000 ] - [ -0.0036649900000000, -0.0035896200000000, -0.0011053700000000 ] - [ -0.0040662600000000, -0.0028752000000000, 0.0003260500000000 ] - [ -0.0035046000000000, -0.0035566800000000, -0.0007061900000000 ] - [ -0.0041789600000000, -0.0040248700000000, 0.0000993500000000 ] - [ -0.0035321400000000, -0.0036421000000000, -0.0008237200000000 ] - [ 0.0113966300000000, -0.0009630900000000, -0.0000353100000000 ] - [ 0.0038212100000000, -0.0031313600000000, -0.0018538500000000 ] - [ 0.0036169000000000, -0.0037812700000000, -0.0013261600000000 ] - [ 0.0035896200000000, -0.0036649900000000, -0.0011053700000000 ] - [ 0.0028752000000000, -0.0040662600000000, 0.0003260500000000 ] - [ 0.0040248700000000, -0.0041789600000000, 0.0000993500000000 ] - [ 0.0035566800000000, -0.0035046000000000, -0.0007061900000000 ] - [ 0.0036421000000000, -0.0035321400000000, -0.0008237200000000 ] - [ -0.0113966300000000, 0.0009630900000000, -0.0000353100000000 ] - [ -0.0038212100000000, 0.0031313600000000, -0.0018538500000000 ] - [ -0.0036169000000000, 0.0037812700000000, -0.0013261600000000 ] - [ -0.0035896200000000, 0.0036649900000000, -0.0011053700000000 ] - [ -0.0028752000000000, 0.0040662600000000, 0.0003260500000000 ] - [ -0.0040248700000000, 0.0041789600000000, 0.0000993500000000 ] - [ -0.0035566800000000, 0.0035046000000000, -0.0007061900000000 ] - [ -0.0036421000000000, 0.0035321400000000, -0.0008237200000000 ] - [ 0.0062857200000000, -0.0041974800000000, 0.0018898900000000 ] - [ 0.0034469900000000, 0.0036101700000000, 0.0006279800000000 ] - [ 0.0041032900000000, 0.0033996900000000, 0.0000890000000000 ] - [ 0.0035654600000000, 0.0036405800000000, 0.0008477200000000 ] - [ 0.0031684400000000, 0.0043338700000000, 0.0022810000000000 ] - [ 0.0037227700000000, 0.0036706300000000, 0.0012522900000000 ] - [ 0.0030485500000000, 0.0032049100000000, 0.0020593800000000 ] - [ 0.0036953900000000, 0.0035864900000000, 0.0011331900000000 ] - [ 0.0041974800000000, 0.0062857200000000, 0.0018898900000000 ] - [ -0.0033996900000000, 0.0041032900000000, 0.0000890000000000 ] - [ -0.0036101700000000, 0.0034469900000000, 0.0006279800000000 ] - [ -0.0036405800000000, 0.0035654600000000, 0.0008477200000000 ] - [ -0.0043338700000000, 0.0031684400000000, 0.0022810000000000 ] - [ -0.0032049100000000, 0.0030485500000000, 0.0020593800000000 ] - [ -0.0036706300000000, 0.0037227700000000, 0.0012522900000000 ] - [ -0.0035864900000000, 0.0036953900000000, 0.0011331900000000 ] - [ -0.0062857200000000, 0.0041974800000000, 0.0018898900000000 ] - [ -0.0034469900000000, -0.0036101700000000, 0.0006279800000000 ] - [ -0.0041032900000000, -0.0033996900000000, 0.0000890000000000 ] - [ -0.0035654600000000, -0.0036405800000000, 0.0008477200000000 ] - [ -0.0031684400000000, -0.0043338700000000, 0.0022810000000000 ] - [ -0.0037227700000000, -0.0036706300000000, 0.0012522900000000 ] - [ -0.0030485500000000, -0.0032049100000000, 0.0020593800000000 ] - [ -0.0036953900000000, -0.0035864900000000, 0.0011331900000000 ] - [ -0.0041974800000000, -0.0062857200000000, 0.0018898900000000 ] - [ 0.0033996900000000, -0.0041032900000000, 0.0000890000000000 ] - [ 0.0036101700000000, -0.0034469900000000, 0.0006279800000000 ] - [ 0.0036405800000000, -0.0035654600000000, 0.0008477200000000 ] - [ 0.0043338700000000, -0.0031684400000000, 0.0022810000000000 ] - [ 0.0032049100000000, -0.0030485500000000, 0.0020593800000000 ] - [ 0.0036706300000000, -0.0037227700000000, 0.0012522900000000 ] - [ 0.0035864900000000, -0.0036953900000000, 0.0011331900000000 ] - [ -0.0009713100000000, -0.0001358500000000, -0.0008359300000000 ] - [ -0.0000086200000000, -0.0000158700000000, 0.0000111900000000 ] - [ 0.0009713100000000, 0.0001358500000000, -0.0008359300000000 ] - [ 0.0000086200000000, 0.0000158700000000, 0.0000111900000000 ] - [ 0.0009726800000000, 0.0001378500000000, -0.0008289600000000 ] - [ 0.0000095300000000, 0.0000167800000000, 0.0000135700000000 ] - [ -0.0009726800000000, -0.0001378500000000, -0.0008289600000000 ] - [ -0.0000095300000000, -0.0000167800000000, 0.0000135700000000 ] - [ -0.0001358500000000, 0.0009713100000000, -0.0008359300000000 ] - [ 0.0001358500000000, -0.0009713100000000, -0.0008359300000000 ] - [ -0.0000158700000000, 0.0000086200000000, 0.0000111900000000 ] - [ 0.0000158700000000, -0.0000086200000000, 0.0000111900000000 ] - [ 0.0001378500000000, -0.0009726800000000, -0.0008289600000000 ] - [ -0.0001378500000000, 0.0009726800000000, -0.0008289600000000 ] - [ 0.0000167800000000, -0.0000095300000000, 0.0000135700000000 ] - [ -0.0000167800000000, 0.0000095300000000, 0.0000135700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0058747600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000223800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000223800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000031400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0055642700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000256100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000256100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000048300000000 ] - [ -0.0004692300000000, -0.0007196300000000, -0.0002224700000000 ] - [ 0.0007196300000000, -0.0004692300000000, -0.0002224700000000 ] - [ -0.0007196300000000, 0.0004692300000000, -0.0002224700000000 ] - [ 0.0004692300000000, 0.0007196300000000, -0.0002224700000000 ] - [ 0.0004701300000000, 0.0007226400000000, -0.0002161500000000 ] - [ -0.0007226400000000, 0.0004701300000000, -0.0002161500000000 ] - [ 0.0007226400000000, -0.0004701300000000, -0.0002161500000000 ] - [ -0.0004701300000000, -0.0007226400000000, -0.0002161500000000 ] - [ -0.0027005200000000, -0.0026718200000000, 0.0105475400000000 ] - [ -0.0026901100000000, -0.0026926700000000, 0.0022481900000000 ] - [ -0.0026910800000000, -0.0026932100000000, 0.0005130200000000 ] - [ -0.0026900200000000, -0.0026924000000000, 0.0002878000000000 ] - [ -0.0026769200000000, -0.0026981000000000, -0.0023433300000000 ] - [ -0.0026958900000000, -0.0026924000000000, -0.0012244900000000 ] - [ -0.0026902700000000, -0.0026906900000000, -0.0007782100000000 ] - [ -0.0026934400000000, -0.0026904400000000, -0.0002653700000000 ] - [ 0.0026718200000000, -0.0027005200000000, 0.0105475400000000 ] - [ 0.0026932100000000, -0.0026910800000000, 0.0005130200000000 ] - [ 0.0026926700000000, -0.0026901100000000, 0.0022481900000000 ] - [ 0.0026924000000000, -0.0026900200000000, 0.0002878000000000 ] - [ 0.0026981000000000, -0.0026769200000000, -0.0023433300000000 ] - [ 0.0026906900000000, -0.0026902700000000, -0.0007782100000000 ] - [ 0.0026924000000000, -0.0026958900000000, -0.0012244900000000 ] - [ 0.0026904400000000, -0.0026934400000000, -0.0002653700000000 ] - [ -0.0026718200000000, 0.0027005200000000, 0.0105475400000000 ] - [ -0.0026932100000000, 0.0026910800000000, 0.0005130200000000 ] - [ -0.0026926700000000, 0.0026901100000000, 0.0022481900000000 ] - [ -0.0026924000000000, 0.0026900200000000, 0.0002878000000000 ] - [ -0.0026981000000000, 0.0026769200000000, -0.0023433300000000 ] - [ -0.0026906900000000, 0.0026902700000000, -0.0007782100000000 ] - [ -0.0026924000000000, 0.0026958900000000, -0.0012244900000000 ] - [ -0.0026904400000000, 0.0026934400000000, -0.0002653700000000 ] - [ 0.0027005200000000, 0.0026718200000000, 0.0105475400000000 ] - [ 0.0026901100000000, 0.0026926700000000, 0.0022481900000000 ] - [ 0.0026910800000000, 0.0026932100000000, 0.0005130200000000 ] - [ 0.0026900200000000, 0.0026924000000000, 0.0002878000000000 ] - [ 0.0026769200000000, 0.0026981000000000, -0.0023433300000000 ] - [ 0.0026958900000000, 0.0026924000000000, -0.0012244900000000 ] - [ 0.0026902700000000, 0.0026906900000000, -0.0007782100000000 ] - [ 0.0026934400000000, 0.0026904400000000, -0.0002653700000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0045236400000000, -0.0041098300000000, -0.0026835300000000 ] - [ 0.0016794500000000, 0.0006175400000000, 0.0001681400000000 ] - [ -0.0012883200000000, -0.0003967700000000, -0.0004835100000000 ] - [ 0.0009404800000000, -0.0001386800000000, 0.0000499200000000 ] - [ -0.0006706300000000, -0.0006143000000000, 0.0004500600000000 ] - [ 0.0007961500000000, 0.0002094800000000, -0.0001088500000000 ] - [ -0.0009054000000000, 0.0010625900000000, 0.0005656400000000 ] - [ 0.0004788700000000, -0.0000619700000000, -0.0000823500000000 ] - [ 0.0034513600000000, 0.0017109200000000, 0.0002069300000000 ] - [ 0.0097313100000000, -0.0062319900000000, 0.0078351700000000 ] - [ 0.0002496900000000, -0.0001666800000000, -0.0000258500000000 ] - [ -0.0001369900000000, 0.0006882000000000, 0.0000032600000000 ] - [ 0.0011242500000000, -0.0003606100000000, 0.0004116800000000 ] - [ -0.0010029000000000, -0.0001680700000000, -0.0007341000000000 ] - [ 0.0002338400000000, -0.0000757900000000, 0.0000277300000000 ] - [ -0.0001898100000000, 0.0003072200000000, -0.0000568100000000 ] - [ -0.0838935500000000, -0.0460027600000000, -0.0601421700000000 ] - [ 0.0050129300000000, 0.0037481600000000, -0.0008126600000000 ] - [ 0.0031110500000000, 0.0037497000000000, -0.0012870900000000 ] - [ 0.0039887800000000, 0.0036817200000000, -0.0009108100000000 ] - [ 0.0028628500000000, 0.0033529500000000, -0.0007845800000000 ] - [ 0.0043428100000000, 0.0038333600000000, -0.0006970700000000 ] - [ 0.0032713200000000, 0.0038341200000000, -0.0009712300000000 ] - [ 0.0039849100000000, 0.0036865000000000, -0.0007785400000000 ] - [ -0.0040163300000000, -0.0040622100000000, -0.0010387000000000 ] - [ -0.0029618200000000, -0.0030923400000000, -0.0011114700000000 ] - [ 0.0010656600000000, 0.0057397600000000, 0.0018715500000000 ] - [ -0.0021169900000000, -0.0040634900000000, -0.0011221100000000 ] - [ -0.0039739900000000, -0.0037758200000000, -0.0008142600000000 ] - [ -0.0032475300000000, -0.0034266400000000, -0.0010074100000000 ] - [ -0.0042765200000000, -0.0041845900000000, 0.0008040400000000 ] - [ -0.0033474100000000, -0.0037764500000000, -0.0010380400000000 ] - [ 0.0064513000000000, -0.0059921500000000, -0.0004006800000000 ] - [ 0.0064788300000000, -0.0020530200000000, -0.0015952500000000 ] - [ 0.0036435000000000, -0.0032860700000000, -0.0011061100000000 ] - [ 0.0036418400000000, -0.0038114800000000, -0.0012045200000000 ] - [ 0.0036393200000000, -0.0037193200000000, -0.0009034000000000 ] - [ 0.0036334900000000, -0.0037476400000000, -0.0004903600000000 ] - [ 0.0036121900000000, -0.0031001400000000, -0.0006812200000000 ] - [ 0.0036094300000000, -0.0035565200000000, -0.0009458700000000 ] - [ -0.0045311400000000, 0.0060096800000000, -0.0015707800000000 ] - [ -0.0029496500000000, 0.0032879700000000, -0.0011113700000000 ] - [ -0.0045357400000000, 0.0020639300000000, -0.0013381000000000 ] - [ -0.0029494400000000, 0.0038097200000000, -0.0010224000000000 ] - [ -0.0042888100000000, 0.0037156100000000, -0.0003067700000000 ] - [ -0.0026716000000000, 0.0031058100000000, -0.0019950300000000 ] - [ -0.0042888700000000, 0.0037476800000000, -0.0005615800000000 ] - [ -0.0026663600000000, 0.0035577100000000, -0.0007415700000000 ] - [ -0.0017622100000000, 0.0009618200000000, 0.0034786500000000 ] - [ 0.0048660400000000, 0.0037291500000000, 0.0008975100000000 ] - [ 0.0031809900000000, 0.0037325300000000, 0.0011697700000000 ] - [ 0.0039516100000000, 0.0036649600000000, 0.0009183400000000 ] - [ -0.0020408500000000, -0.0003907300000000, 0.0009500500000000 ] - [ 0.0044916100000000, 0.0038498100000000, 0.0006790500000000 ] - [ 0.0031715400000000, 0.0038497700000000, 0.0010924300000000 ] - [ 0.0040020300000000, 0.0036895200000000, 0.0007664400000000 ] - [ -0.0042037400000000, 0.0079258600000000, 0.0034496100000000 ] - [ -0.0029458200000000, 0.0032719100000000, 0.0012521800000000 ] - [ -0.0042180400000000, 0.0032262700000000, 0.0009190800000000 ] - [ -0.0029446800000000, 0.0037358100000000, 0.0008946900000000 ] - [ -0.0048952500000000, 0.0039892100000000, 0.0000121100000000 ] - [ -0.0029330700000000, 0.0032569300000000, 0.0015010700000000 ] - [ -0.0048945100000000, 0.0035293300000000, 0.0005620200000000 ] - [ -0.0029303100000000, 0.0036997500000000, 0.0009886900000000 ] - [ -0.0041090000000000, -0.0041076100000000, 0.0007867100000000 ] - [ -0.0030198500000000, -0.0031711500000000, 0.0012826300000000 ] - [ -0.0045791700000000, -0.0023441500000000, -0.0001063600000000 ] - [ -0.0020288000000000, -0.0041068700000000, 0.0018550300000000 ] - [ -0.0037936200000000, -0.0041402800000000, 0.0011533500000000 ] - [ -0.0031162300000000, -0.0032700900000000, 0.0007774000000000 ] - [ -0.0046959300000000, 0.0017529900000000, 0.0118269000000000 ] - [ -0.0020516700000000, -0.0041427300000000, 0.0000653700000000 ] - [ 0.0067611600000000, -0.0078745900000000, -0.0035612600000000 ] - [ 0.0067833400000000, -0.0032185100000000, 0.0034795500000000 ] - [ 0.0035752700000000, -0.0032692200000000, 0.0009244900000000 ] - [ 0.0035729400000000, -0.0037370800000000, 0.0013365700000000 ] - [ 0.0039890500000000, -0.0039919400000000, 0.0013602700000000 ] - [ 0.0039842000000000, -0.0035294100000000, -0.0001230900000000 ] - [ 0.0037672600000000, -0.0032547300000000, 0.0009400700000000 ] - [ 0.0037654800000000, -0.0036999100000000, 0.0006274500000000 ] - [ 0.0438550500000000, 0.0318973800000000, 0.0273164700000000 ] - [ -0.0001624700000000, -0.0006963000000000, 0.0000457600000000 ] - [ 0.0000738800000000, 0.0001747900000000, 0.0000986200000000 ] - [ -0.0001049100000000, -0.0002050100000000, 0.0001166900000000 ] - [ 0.0003591900000000, 0.0009290800000000, -0.0005167600000000 ] - [ -0.0000570400000000, -0.0004448500000000, -0.0002588000000000 ] - [ 0.0000195400000000, 0.0002043800000000, -0.0000357200000000 ] - [ -0.0000782400000000, -0.0001872200000000, -0.0001108600000000 ] - [ -0.0002918300000000, 0.0003954600000000, -0.0005804200000000 ] - [ 0.0015447000000000, 0.0008467000000000, 0.0005227500000000 ] - [ 0.0001784100000000, 0.0002205400000000, 0.0000593800000000 ] - [ -0.0002878200000000, -0.0001967800000000, 0.0004960200000000 ] - [ -0.0006809500000000, 0.0001761400000000, 0.0013035400000000 ] - [ 0.0002124100000000, 0.0000635200000000, -0.0013862000000000 ] - [ 0.0000666000000000, 0.0000688200000000, -0.0000817200000000 ] - [ 0.0000572600000000, -0.0001662900000000, -0.0002248900000000 ] - [ 0.0033164200000000, 0.0013349100000000, -0.0007428600000000 ] - [ -0.0015104500000000, -0.0002656400000000, 0.0003342000000000 ] - [ 0.0010315400000000, -0.0019910600000000, 0.0005629400000000 ] - [ -0.0006177300000000, 0.0002924100000000, 0.0000891400000000 ] - [ 0.0013720500000000, 0.0001742500000000, -0.0000342900000000 ] - [ -0.0010433100000000, -0.0002321200000000, -0.0003450600000000 ] - [ 0.0005115500000000, -0.0002043100000000, -0.0002620800000000 ] - [ -0.0004554800000000, 0.0001324900000000, -0.0001585300000000 ] - [ -0.0023542800000000, 0.0001014000000000, -0.0002233400000000 ] - [ -0.0002437000000000, 0.0021505700000000, 0.0047596700000000 ] - [ -0.0002001400000000, 0.0000773600000000, 0.0000493800000000 ] - [ 0.0001528400000000, -0.0007185600000000, 0.0002458500000000 ] - [ -0.0006339300000000, -0.0002897800000000, 0.0004861400000000 ] - [ 0.0003962600000000, 0.0005408000000000, -0.0018410000000000 ] - [ -0.0001147200000000, 0.0001509200000000, -0.0000525900000000 ] - [ -0.0000011700000000, -0.0005058400000000, -0.0003407100000000 ] - [ -0.0027602000000000, -0.0009695800000000, 0.0001836700000000 ] - [ -0.0048344000000000, -0.0052752600000000, -0.0003796900000000 ] - [ -0.0036030700000000, -0.0050290300000000, 0.0012745100000000 ] - [ -0.0043232900000000, 0.0006385000000000, -0.0002628600000000 ] - [ -0.0024541300000000, -0.0021803900000000, -0.0001771300000000 ] - [ -0.0032403600000000, -0.0033374000000000, 0.0005833900000000 ] - [ -0.0050222900000000, -0.0046308700000000, -0.0025736300000000 ] - [ -0.0025296900000000, -0.0020177300000000, 0.0005425400000000 ] - [ 0.0088522100000000, 0.0002452200000000, 0.0010816600000000 ] - [ -0.0021365100000000, -0.0030911600000000, -0.0005580300000000 ] - [ 0.0031784000000000, -0.0028855600000000, 0.0001204600000000 ] - [ 0.0021793000000000, -0.0027218500000000, -0.0000959600000000 ] - [ 0.0025890400000000, -0.0008459000000000, -0.0019767800000000 ] - [ 0.0017454300000000, -0.0025447500000000, 0.0006509400000000 ] - [ 0.0029304500000000, -0.0032402400000000, -0.0001354900000000 ] - [ 0.0023767500000000, -0.0027255000000000, 0.0001131800000000 ] - [ 0.0000458100000000, 0.0017083600000000, 0.0001042900000000 ] - [ -0.0038875700000000, 0.0028223000000000, -0.0000422400000000 ] - [ 0.0069623700000000, 0.0063176500000000, 0.0008286600000000 ] - [ -0.0050126100000000, 0.0026797000000000, -0.0000245600000000 ] - [ -0.0014687800000000, 0.0023520700000000, 0.0000363700000000 ] - [ -0.0036986400000000, 0.0030241900000000, 0.0001115500000000 ] - [ 0.0009956900000000, 0.0022651300000000, -0.0020510200000000 ] - [ -0.0041899900000000, 0.0030110100000000, 0.0002152000000000 ] - [ 0.0219157700000000, 0.0123695800000000, 0.0114192400000000 ] - [ -0.0003106800000000, 0.0029781900000000, 0.0000090300000000 ] - [ 0.0034820100000000, 0.0029422700000000, -0.0000699000000000 ] - [ 0.0019001100000000, 0.0024197600000000, 0.0000748900000000 ] - [ 0.0048919300000000, 0.0034861600000000, -0.0001745700000000 ] - [ 0.0013568600000000, 0.0024367100000000, 0.0000030100000000 ] - [ 0.0036059900000000, 0.0024971800000000, 0.0000396300000000 ] - [ 0.0018526100000000, 0.0023115000000000, -0.0000458600000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0045756500000000, 0.0040463800000000, 0.0026388200000000 ] - [ -0.0016768100000000, -0.0006131700000000, -0.0001666400000000 ] - [ 0.0013022600000000, 0.0004167100000000, 0.0004876400000000 ] - [ -0.0009397600000000, 0.0001367200000000, -0.0000490100000000 ] - [ 0.0006708000000000, 0.0006096900000000, -0.0004471100000000 ] - [ -0.0007966100000000, -0.0002095800000000, 0.0001088400000000 ] - [ 0.0009036800000000, -0.0010583800000000, -0.0005649300000000 ] - [ -0.0004785300000000, 0.0000605800000000, 0.0000814200000000 ] - [ -0.0034630200000000, -0.0017239100000000, -0.0002153300000000 ] - [ -0.0096654200000000, 0.0061667500000000, -0.0077589400000000 ] - [ -0.0002461400000000, 0.0001677400000000, 0.0000256200000000 ] - [ 0.0001333200000000, -0.0006841900000000, -0.0000038900000000 ] - [ -0.0011147700000000, 0.0003565100000000, -0.0004083900000000 ] - [ 0.0009941900000000, 0.0001684700000000, 0.0007249600000000 ] - [ -0.0002302300000000, 0.0000779900000000, -0.0000273400000000 ] - [ 0.0001879200000000, -0.0003048500000000, 0.0000566800000000 ] - [ 0.0914567900000000, 0.0537255400000000, 0.0583076200000000 ] - [ 0.0022177700000000, 0.0034798800000000, -0.0011443800000000 ] - [ 0.0041172600000000, 0.0034815300000000, -0.0006666600000000 ] - [ 0.0032410000000000, 0.0035483300000000, -0.0010445300000000 ] - [ 0.0043642000000000, 0.0038769800000000, -0.0011697700000000 ] - [ 0.0028874300000000, 0.0033950100000000, -0.0012576800000000 ] - [ 0.0039565600000000, 0.0033957000000000, -0.0009843900000000 ] - [ 0.0032450800000000, 0.0035444400000000, -0.0011767700000000 ] - [ -0.0032103700000000, -0.0031686700000000, -0.0009177200000000 ] - [ -0.0042666100000000, -0.0041337800000000, -0.0008459100000000 ] - [ -0.0083601400000000, -0.0131589300000000, -0.0038871800000000 ] - [ -0.0051078300000000, -0.0031700600000000, -0.0008288600000000 ] - [ -0.0032542500000000, -0.0034536400000000, -0.0011415500000000 ] - [ -0.0039822400000000, -0.0038009400000000, -0.0009483600000000 ] - [ -0.0029430600000000, -0.0030362300000000, -0.0027671400000000 ] - [ -0.0038828500000000, -0.0034543100000000, -0.0009182300000000 ] - [ 0.0007445000000000, -0.0012099400000000, -0.0015628900000000 ] - [ 0.0007722900000000, -0.0051608600000000, -0.0003571000000000 ] - [ 0.0035874600000000, -0.0039416300000000, -0.0008481600000000 ] - [ 0.0035859500000000, -0.0034190900000000, -0.0007502800000000 ] - [ 0.0035985100000000, -0.0035167400000000, -0.0010451500000000 ] - [ 0.0035929000000000, -0.0034814900000000, -0.0014640900000000 ] - [ 0.0036185200000000, -0.0041247600000000, -0.0012733400000000 ] - [ 0.0036158100000000, -0.0036684400000000, -0.0010165600000000 ] - [ -0.0027074100000000, 0.0012278700000000, -0.0003897900000000 ] - [ -0.0042771700000000, 0.0039437300000000, -0.0008462100000000 ] - [ -0.0027120300000000, 0.0051717000000000, -0.0006054100000000 ] - [ -0.0042769300000000, 0.0034173300000000, -0.0009350500000000 ] - [ -0.0029433600000000, 0.0035133600000000, -0.0016456500000000 ] - [ -0.0045641900000000, 0.0041306400000000, 0.0000542100000000 ] - [ -0.0029432600000000, 0.0034815200000000, -0.0013953400000000 ] - [ -0.0045586900000000, 0.0036695900000000, -0.0012154300000000 ] - [ 0.0090033500000000, 0.0062704200000000, -0.0016217000000000 ] - [ 0.0023619900000000, 0.0034968900000000, 0.0010614900000000 ] - [ 0.0040478200000000, 0.0035001800000000, 0.0007850900000000 ] - [ 0.0032781700000000, 0.0035654100000000, 0.0010373900000000 ] - [ 0.0092808000000000, 0.0076614500000000, 0.0010262400000000 ] - [ 0.0027404700000000, 0.0033795800000000, 0.0012754800000000 ] - [ 0.0040568300000000, 0.0033796200000000, 0.0008627600000000 ] - [ 0.0032277100000000, 0.0035411200000000, 0.0011892000000000 ] - [ -0.0030312800000000, -0.0006545600000000, -0.0014690200000000 ] - [ -0.0042825700000000, 0.0039609600000000, 0.0007014800000000 ] - [ -0.0030455400000000, 0.0040257800000000, 0.0010038100000000 ] - [ -0.0042814400000000, 0.0034898500000000, 0.0010631300000000 ] - [ -0.0023392000000000, 0.0032410900000000, 0.0019395100000000 ] - [ -0.0042969900000000, 0.0039749600000000, 0.0004506800000000 ] - [ -0.0023385300000000, 0.0036931500000000, 0.0013887000000000 ] - [ -0.0042939300000000, 0.0035283700000000, 0.0009671400000000 ] - [ -0.0031163400000000, -0.0031267500000000, 0.0011654700000000 ] - [ -0.0042084900000000, -0.0040551400000000, 0.0006743300000000 ] - [ -0.0026310000000000, -0.0048995100000000, 0.0020664800000000 ] - [ -0.0051971400000000, -0.0031259700000000, 0.0001044100000000 ] - [ -0.0034343400000000, -0.0030908200000000, 0.0008049100000000 ] - [ -0.0041135500000000, -0.0039572600000000, 0.0011784100000000 ] - [ -0.0025067400000000, -0.0090228500000000, -0.0099713500000000 ] - [ -0.0051628700000000, -0.0030931200000000, 0.0018793500000000 ] - [ 0.0004318600000000, 0.0007060600000000, 0.0055704100000000 ] - [ 0.0004546600000000, -0.0040178200000000, -0.0015172100000000 ] - [ 0.0036560800000000, -0.0039583600000000, 0.0010301200000000 ] - [ 0.0036537300000000, -0.0034911600000000, 0.0006207600000000 ] - [ 0.0032484000000000, -0.0032438700000000, 0.0005957700000000 ] - [ 0.0032435100000000, -0.0036931500000000, 0.0020751600000000 ] - [ 0.0034639200000000, -0.0039725500000000, 0.0010152600000000 ] - [ 0.0034620900000000, -0.0035285900000000, 0.0013290000000000 ] - [ -0.0441475600000000, -0.0326994800000000, -0.0282435100000000 ] - [ 0.0001615800000000, 0.0006931000000000, -0.0000451900000000 ] - [ -0.0000731400000000, -0.0001748600000000, -0.0000991600000000 ] - [ 0.0001039700000000, 0.0002046400000000, -0.0001162700000000 ] - [ -0.0003795900000000, -0.0009519200000000, 0.0005012600000000 ] - [ 0.0000579200000000, 0.0004447100000000, 0.0002567700000000 ] - [ -0.0000197600000000, -0.0002045000000000, 0.0000367000000000 ] - [ 0.0000775300000000, 0.0001871300000000, 0.0001107200000000 ] - [ 0.0002953900000000, -0.0003959600000000, 0.0005881000000000 ] - [ -0.0015439000000000, -0.0008534100000000, -0.0005179700000000 ] - [ -0.0001785300000000, -0.0002194500000000, -0.0000590800000000 ] - [ 0.0002850600000000, 0.0001959700000000, -0.0005002100000000 ] - [ 0.0006835700000000, -0.0001730400000000, -0.0013236600000000 ] - [ -0.0002129700000000, -0.0000621100000000, 0.0013780200000000 ] - [ -0.0000673500000000, -0.0000676400000000, 0.0000815500000000 ] - [ -0.0000580600000000, 0.0001613300000000, 0.0002346800000000 ] - [ -0.0033491800000000, -0.0012890700000000, 0.0007205000000000 ] - [ 0.0015080600000000, 0.0002630300000000, -0.0003304600000000 ] - [ -0.0010293800000000, 0.0019866600000000, -0.0005672900000000 ] - [ 0.0006161300000000, -0.0002895100000000, -0.0000882700000000 ] - [ -0.0013752300000000, -0.0001697200000000, 0.0000389100000000 ] - [ 0.0010446800000000, 0.0002317500000000, 0.0003424500000000 ] - [ -0.0005130500000000, 0.0002007100000000, 0.0002662900000000 ] - [ 0.0004559100000000, -0.0001319500000000, 0.0001575900000000 ] - [ 0.0023378800000000, -0.0000975400000000, 0.0002322200000000 ] - [ 0.0004164700000000, -0.0022107300000000, -0.0048563100000000 ] - [ 0.0001977700000000, -0.0000796200000000, -0.0000490200000000 ] - [ -0.0001511300000000, 0.0007169600000000, -0.0002456200000000 ] - [ 0.0006332000000000, 0.0002976200000000, -0.0004955300000000 ] - [ -0.0003863800000000, -0.0005372000000000, 0.0018396800000000 ] - [ 0.0001123700000000, -0.0001555300000000, 0.0000526000000000 ] - [ 0.0000021200000000, 0.0005021200000000, 0.0003396100000000 ] - [ -0.0026446100000000, -0.0044236000000000, -0.0001839900000000 ] - [ -0.0005581400000000, -0.0001276200000000, 0.0003802200000000 ] - [ -0.0017930200000000, -0.0003475900000000, -0.0012720300000000 ] - [ -0.0010534700000000, -0.0060072900000000, 0.0002580100000000 ] - [ -0.0029369700000000, -0.0032050000000000, 0.0001734200000000 ] - [ -0.0021421000000000, -0.0020483300000000, -0.0005824600000000 ] - [ -0.0003697700000000, -0.0007644300000000, 0.0025691800000000 ] - [ -0.0028511800000000, -0.0033560300000000, -0.0005335900000000 ] - [ -0.0041416400000000, -0.0056404000000000, -0.0006565700000000 ] - [ 0.0075071000000000, -0.0022900000000000, 0.0005511200000000 ] - [ 0.0022002900000000, -0.0025028900000000, -0.0001202700000000 ] - [ 0.0032061700000000, -0.0026636800000000, 0.0000950500000000 ] - [ 0.0027813700000000, -0.0045227900000000, 0.0019608700000000 ] - [ 0.0036351000000000, -0.0028417200000000, -0.0006450900000000 ] - [ 0.0024524700000000, -0.0021440100000000, 0.0001356400000000 ] - [ 0.0030090400000000, -0.0026603400000000, -0.0001114100000000 ] - [ -0.0054097800000000, 0.0036791200000000, -0.0001009200000000 ] - [ -0.0014961000000000, 0.0025551400000000, 0.0000432000000000 ] - [ -0.0123134600000000, -0.0010022100000000, -0.0007947700000000 ] - [ -0.0003726600000000, 0.0027117800000000, 0.0000232700000000 ] - [ -0.0039107600000000, 0.0030301700000000, -0.0000365500000000 ] - [ -0.0016823800000000, 0.0023543100000000, -0.0001134700000000 ] - [ -0.0063674100000000, 0.0031094800000000, 0.0020570900000000 ] - [ -0.0012005000000000, 0.0023758500000000, -0.0002126500000000 ] - [ -0.0160811000000000, -0.0063973400000000, -0.0107609400000000 ] - [ 0.0057047900000000, 0.0024026300000000, -0.0000072100000000 ] - [ 0.0019074500000000, 0.0024316700000000, 0.0000671700000000 ] - [ 0.0034796400000000, 0.0029619400000000, -0.0000747700000000 ] - [ 0.0005082100000000, 0.0019041400000000, 0.0001706400000000 ] - [ 0.0040229200000000, 0.0029498500000000, -0.0000051600000000 ] - [ 0.0017783500000000, 0.0028860700000000, -0.0000366000000000 ] - [ 0.0035281200000000, 0.0030701200000000, 0.0000462400000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0039427500000000, 0.0074231400000000, 0.0009059700000000 ] - [ 0.0003643300000000, 0.0003452900000000, -0.0003502200000000 ] - [ -0.0017037800000000, -0.0020131900000000, -0.0008840900000000 ] - [ 0.0003979500000000, -0.0001839100000000, -0.0001288900000000 ] - [ -0.0000243100000000, -0.0008884800000000, 0.0013062800000000 ] - [ 0.0000116500000000, -0.0001778600000000, 0.0002737100000000 ] - [ -0.0008339300000000, 0.0015690200000000, 0.0010785700000000 ] - [ 0.0002085500000000, 0.0002861500000000, 0.0001547600000000 ] - [ -0.0020131900000000, -0.0017037800000000, -0.0008840900000000 ] - [ 0.0074231400000000, -0.0039427500000000, 0.0009059700000000 ] - [ -0.0001839100000000, 0.0003979500000000, -0.0001288900000000 ] - [ 0.0003452900000000, 0.0003643300000000, -0.0003502200000000 ] - [ 0.0015690200000000, -0.0008339300000000, 0.0010785700000000 ] - [ -0.0008884800000000, -0.0000243100000000, 0.0013062800000000 ] - [ 0.0002861500000000, 0.0002085500000000, 0.0001547600000000 ] - [ -0.0001778600000000, 0.0000116500000000, 0.0002737100000000 ] - [ -0.0549699200000000, -0.0549699200000000, -0.1398365000000000 ] - [ 0.0037802800000000, 0.0033046500000000, -0.0017277600000000 ] - [ 0.0033046500000000, 0.0037802800000000, -0.0017277600000000 ] - [ 0.0036806800000000, 0.0036806800000000, -0.0011857800000000 ] - [ 0.0038089700000000, 0.0038089700000000, 0.0013581600000000 ] - [ 0.0038937500000000, 0.0036210100000000, -0.0003658400000000 ] - [ 0.0036210100000000, 0.0038937500000000, -0.0003658400000000 ] - [ 0.0038134700000000, 0.0038134700000000, -0.0007252700000000 ] - [ -0.0035535600000000, -0.0034683500000000, -0.0020578700000000 ] - [ -0.0034815500000000, -0.0034815500000000, -0.0014748900000000 ] - [ -0.0064511400000000, -0.0064511400000000, -0.0106693400000000 ] - [ -0.0034683500000000, -0.0035535600000000, -0.0020578700000000 ] - [ -0.0037781900000000, -0.0035545200000000, -0.0003381300000000 ] - [ -0.0035852000000000, -0.0035852000000000, -0.0006740600000000 ] - [ -0.0054050600000000, -0.0054050600000000, 0.0028291900000000 ] - [ -0.0035545200000000, -0.0037781900000000, -0.0003381300000000 ] - [ 0.0030014700000000, -0.0030236500000000, -0.0037445000000000 ] - [ 0.0041936700000000, -0.0032528000000000, -0.0037432200000000 ] - [ 0.0033874000000000, -0.0034821900000000, -0.0015882100000000 ] - [ 0.0034849500000000, -0.0035703100000000, -0.0015894700000000 ] - [ 0.0041011000000000, -0.0042832400000000, 0.0003048300000000 ] - [ 0.0036851700000000, -0.0040312800000000, 0.0003055600000000 ] - [ 0.0036487500000000, -0.0025909500000000, -0.0001359100000000 ] - [ 0.0039118600000000, -0.0038525100000000, -0.0001327300000000 ] - [ -0.0032528000000000, 0.0041936700000000, -0.0037432200000000 ] - [ -0.0035703100000000, 0.0034849500000000, -0.0015894700000000 ] - [ -0.0030236500000000, 0.0030014700000000, -0.0037445000000000 ] - [ -0.0034821900000000, 0.0033874000000000, -0.0015882100000000 ] - [ -0.0040312800000000, 0.0036851700000000, 0.0003055600000000 ] - [ -0.0038525100000000, 0.0039118600000000, -0.0001327300000000 ] - [ -0.0042832400000000, 0.0041011000000000, 0.0003048300000000 ] - [ -0.0025909500000000, 0.0036487500000000, -0.0001359100000000 ] - [ 0.0010519600000000, 0.0010519600000000, 0.0154878800000000 ] - [ 0.0036968000000000, 0.0034225700000000, 0.0010666100000000 ] - [ 0.0034225700000000, 0.0036968000000000, 0.0010666100000000 ] - [ 0.0036739800000000, 0.0036739800000000, 0.0009854900000000 ] - [ 0.0036303000000000, 0.0036303000000000, 0.0061799800000000 ] - [ 0.0039122500000000, 0.0035002300000000, 0.0009774200000000 ] - [ 0.0035002300000000, 0.0039122500000000, 0.0009774200000000 ] - [ 0.0038255000000000, 0.0038255000000000, 0.0009186300000000 ] - [ -0.0036646700000000, 0.0081940300000000, 0.0036349400000000 ] - [ -0.0036991600000000, 0.0036678200000000, 0.0011357300000000 ] - [ -0.0011550000000000, 0.0011178100000000, 0.0036210200000000 ] - [ -0.0033383200000000, 0.0032561100000000, 0.0011371100000000 ] - [ -0.0040272400000000, 0.0032326400000000, 0.0013437800000000 ] - [ -0.0036029800000000, 0.0036512000000000, 0.0008208900000000 ] - [ -0.0045773900000000, 0.0047146200000000, 0.0013442500000000 ] - [ -0.0030912600000000, 0.0039646400000000, 0.0008205500000000 ] - [ -0.0038034500000000, -0.0027398100000000, 0.0013134000000000 ] - [ -0.0033097600000000, -0.0033097600000000, 0.0009873300000000 ] - [ -0.0047032700000000, -0.0047032700000000, 0.0012400400000000 ] - [ -0.0027398100000000, -0.0038034500000000, 0.0013134000000000 ] - [ -0.0034404900000000, -0.0045202700000000, 0.0015044900000000 ] - [ -0.0038153100000000, -0.0038153100000000, 0.0011885200000000 ] - [ 0.0071964600000000, 0.0071964600000000, 0.0120195100000000 ] - [ -0.0045202700000000, -0.0034404900000000, 0.0015044900000000 ] - [ 0.0011178100000000, -0.0011550000000000, 0.0036210200000000 ] - [ 0.0081940300000000, -0.0036646700000000, 0.0036349400000000 ] - [ 0.0032561100000000, -0.0033383200000000, 0.0011371100000000 ] - [ 0.0036678200000000, -0.0036991600000000, 0.0011357300000000 ] - [ 0.0047146200000000, -0.0045773900000000, 0.0013442500000000 ] - [ 0.0032326400000000, -0.0040272400000000, 0.0013437800000000 ] - [ 0.0039646400000000, -0.0030912600000000, 0.0008205500000000 ] - [ 0.0036512000000000, -0.0036029800000000, 0.0008208900000000 ] - [ 0.0299763900000000, 0.0299763900000000, 0.0742086500000000 ] - [ 0.0000415900000000, 0.0000903000000000, 0.0004397900000000 ] - [ 0.0000903000000000, 0.0000415900000000, 0.0004397900000000 ] - [ -0.0000248000000000, -0.0000248000000000, 0.0001582100000000 ] - [ 0.0020477100000000, 0.0020477100000000, -0.0015093000000000 ] - [ 0.0000717900000000, -0.0001652700000000, -0.0004035100000000 ] - [ -0.0001652700000000, 0.0000717900000000, -0.0004035100000000 ] - [ -0.0000650200000000, -0.0000650200000000, -0.0001582500000000 ] - [ 0.0000307300000000, 0.0000755000000000, 0.0007057100000000 ] - [ -0.0007672200000000, -0.0007672200000000, 0.0011650900000000 ] - [ 0.0001418600000000, 0.0001418600000000, 0.0004085300000000 ] - [ 0.0000755000000000, 0.0000307300000000, 0.0007057100000000 ] - [ 0.0004028800000000, -0.0000751500000000, -0.0011186400000000 ] - [ 0.0001279200000000, 0.0001279200000000, -0.0018697500000000 ] - [ -0.0000311800000000, -0.0000311800000000, -0.0004933200000000 ] - [ -0.0000751500000000, 0.0004028800000000, -0.0011186400000000 ] - [ -0.0012293100000000, 0.0024461800000000, 0.0019207800000000 ] - [ 0.0002874800000000, 0.0000138500000000, 0.0003474700000000 ] - [ 0.0005530900000000, -0.0025856300000000, 0.0017440200000000 ] - [ -0.0001660700000000, -0.0001592200000000, 0.0002757800000000 ] - [ 0.0006990900000000, -0.0009852600000000, -0.0021816500000000 ] - [ -0.0004601200000000, -0.0001539400000000, -0.0004505700000000 ] - [ 0.0004173300000000, 0.0005319600000000, -0.0010091300000000 ] - [ -0.0003463100000000, 0.0000248800000000, -0.0002742200000000 ] - [ -0.0025856300000000, 0.0005530900000000, 0.0017440200000000 ] - [ 0.0024461800000000, -0.0012293100000000, 0.0019207800000000 ] - [ -0.0001592200000000, -0.0001660700000000, 0.0002757800000000 ] - [ 0.0000138500000000, 0.0002874800000000, 0.0003474700000000 ] - [ 0.0005319600000000, 0.0004173300000000, -0.0010091300000000 ] - [ -0.0009852600000000, 0.0006990900000000, -0.0021816500000000 ] - [ 0.0000248800000000, -0.0003463100000000, -0.0002742200000000 ] - [ -0.0001539400000000, -0.0004601200000000, -0.0004505700000000 ] - [ -0.0010997400000000, -0.0040565900000000, 0.0009446900000000 ] - [ -0.0043034300000000, -0.0043034300000000, 0.0014429400000000 ] - [ -0.0022209900000000, -0.0022209900000000, 0.0015594900000000 ] - [ -0.0040565900000000, -0.0010997400000000, 0.0009446900000000 ] - [ -0.0032593600000000, -0.0024159500000000, -0.0009147900000000 ] - [ -0.0025210600000000, -0.0025210600000000, -0.0011216800000000 ] - [ -0.0056415800000000, -0.0056415800000000, -0.0045945700000000 ] - [ -0.0024159500000000, -0.0032593600000000, -0.0009147900000000 ] - [ 0.0066659700000000, -0.0030121000000000, 0.0073585700000000 ] - [ 0.0001948800000000, -0.0027793800000000, 0.0016094700000000 ] - [ 0.0032189100000000, -0.0027959600000000, 0.0003826500000000 ] - [ 0.0024379700000000, -0.0027340600000000, 0.0002997400000000 ] - [ 0.0013224900000000, 0.0006878400000000, -0.0049622900000000 ] - [ 0.0030099500000000, -0.0023008000000000, -0.0010044100000000 ] - [ 0.0027554100000000, -0.0034934200000000, -0.0004116900000000 ] - [ 0.0025608700000000, -0.0027444900000000, -0.0003412100000000 ] - [ -0.0027793800000000, 0.0001948800000000, 0.0016094700000000 ] - [ -0.0027340600000000, 0.0024379700000000, 0.0002997400000000 ] - [ -0.0030121000000000, 0.0066659700000000, 0.0073585700000000 ] - [ -0.0027959600000000, 0.0032189100000000, 0.0003826500000000 ] - [ -0.0023008000000000, 0.0030099500000000, -0.0010044100000000 ] - [ -0.0027444900000000, 0.0025608700000000, -0.0003412100000000 ] - [ 0.0006878400000000, 0.0013224900000000, -0.0049622900000000 ] - [ -0.0034934200000000, 0.0027554100000000, -0.0004116900000000 ] - [ 0.0196285300000000, 0.0196285300000000, 0.0270700600000000 ] - [ 0.0032378800000000, 0.0025535900000000, 0.0007503600000000 ] - [ 0.0025535900000000, 0.0032378800000000, 0.0007503600000000 ] - [ 0.0025063700000000, 0.0025063700000000, 0.0002251100000000 ] - [ 0.0042517100000000, 0.0042517100000000, -0.0035977700000000 ] - [ 0.0021072800000000, 0.0033732000000000, -0.0006417300000000 ] - [ 0.0033732000000000, 0.0021072800000000, -0.0006417300000000 ] - [ 0.0020588600000000, 0.0020588600000000, -0.0001786800000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0039287300000000, -0.0074067900000000, -0.0009482100000000 ] - [ -0.0003649400000000, -0.0003455300000000, 0.0003483800000000 ] - [ 0.0016946300000000, 0.0020036000000000, 0.0008805600000000 ] - [ -0.0003989900000000, 0.0001840800000000, 0.0001286900000000 ] - [ 0.0000258400000000, 0.0008898300000000, -0.0013009900000000 ] - [ -0.0000124400000000, 0.0001778800000000, -0.0002725000000000 ] - [ 0.0008387900000000, -0.0015742700000000, -0.0010797100000000 ] - [ -0.0002097400000000, -0.0002863900000000, -0.0001545800000000 ] - [ 0.0020036000000000, 0.0016946300000000, 0.0008805600000000 ] - [ -0.0074067900000000, 0.0039287300000000, -0.0009482100000000 ] - [ 0.0001840800000000, -0.0003989900000000, 0.0001286900000000 ] - [ -0.0003455300000000, -0.0003649400000000, 0.0003483800000000 ] - [ -0.0015742700000000, 0.0008387900000000, -0.0010797100000000 ] - [ 0.0008898300000000, 0.0000258400000000, -0.0013009900000000 ] - [ -0.0002863900000000, -0.0002097400000000, -0.0001545800000000 ] - [ 0.0001778800000000, -0.0000124400000000, -0.0002725000000000 ] - [ 0.0635046500000000, 0.0635046500000000, 0.1395432300000000 ] - [ 0.0034484500000000, 0.0039254300000000, -0.0002285500000000 ] - [ 0.0039254300000000, 0.0034484500000000, -0.0002285500000000 ] - [ 0.0035474100000000, 0.0035474100000000, -0.0007704400000000 ] - [ 0.0034235200000000, 0.0034235200000000, -0.0033058600000000 ] - [ 0.0033333500000000, 0.0036083600000000, -0.0015895800000000 ] - [ 0.0036083600000000, 0.0033333500000000, -0.0015895800000000 ] - [ 0.0034152600000000, 0.0034152600000000, -0.0012308500000000 ] - [ -0.0036747500000000, -0.0037618000000000, 0.0001019500000000 ] - [ -0.0037475300000000, -0.0037475300000000, -0.0004832500000000 ] - [ -0.0006925300000000, -0.0006925300000000, 0.0088076000000000 ] - [ -0.0037618000000000, -0.0036747500000000, 0.0001019500000000 ] - [ -0.0034509400000000, -0.0036743100000000, -0.0016172300000000 ] - [ -0.0036442700000000, -0.0036442700000000, -0.0012809300000000 ] - [ -0.0018337600000000, -0.0018337600000000, -0.0047719700000000 ] - [ -0.0036743100000000, -0.0034509400000000, -0.0016172300000000 ] - [ 0.0042403100000000, -0.0042054700000000, 0.0017740700000000 ] - [ 0.0030309600000000, -0.0039854300000000, 0.0017751900000000 ] - [ 0.0038419400000000, -0.0037475500000000, -0.0003669300000000 ] - [ 0.0037432300000000, -0.0036581500000000, -0.0003675600000000 ] - [ 0.0031270900000000, -0.0029440800000000, -0.0022589300000000 ] - [ 0.0035434700000000, -0.0031976200000000, -0.0022582300000000 ] - [ 0.0035784400000000, -0.0046404800000000, -0.0018238200000000 ] - [ 0.0033195300000000, -0.0033784400000000, -0.0018206900000000 ] - [ -0.0039854300000000, 0.0030309600000000, 0.0017751900000000 ] - [ -0.0036581500000000, 0.0037432300000000, -0.0003675600000000 ] - [ -0.0042054700000000, 0.0042403100000000, 0.0017740700000000 ] - [ -0.0037475500000000, 0.0038419400000000, -0.0003669300000000 ] - [ -0.0031976200000000, 0.0035434700000000, -0.0022582300000000 ] - [ -0.0033784400000000, 0.0033195300000000, -0.0018206900000000 ] - [ -0.0029440800000000, 0.0031270900000000, -0.0022589300000000 ] - [ -0.0046404800000000, 0.0035784400000000, -0.0018238200000000 ] - [ 0.0061536000000000, 0.0061536000000000, -0.0132775900000000 ] - [ 0.0035328500000000, 0.0038073900000000, 0.0008880800000000 ] - [ 0.0038073900000000, 0.0035328500000000, 0.0008880800000000 ] - [ 0.0035546800000000, 0.0035546800000000, 0.0009706300000000 ] - [ 0.0035530700000000, 0.0035530700000000, -0.0043212600000000 ] - [ 0.0033157400000000, 0.0037298900000000, 0.0009796000000000 ] - [ 0.0037298900000000, 0.0033157400000000, 0.0009796000000000 ] - [ 0.0034028200000000, 0.0034028200000000, 0.0010380000000000 ] - [ -0.0035796900000000, -0.0009371400000000, -0.0016505200000000 ] - [ -0.0035305400000000, 0.0035619800000000, 0.0008173200000000 ] - [ -0.0060732300000000, 0.0061145200000000, -0.0016648400000000 ] - [ -0.0038893400000000, 0.0039721100000000, 0.0008187000000000 ] - [ -0.0032003600000000, 0.0039966800000000, 0.0006162300000000 ] - [ -0.0036250100000000, 0.0035766100000000, 0.0011373400000000 ] - [ -0.0026499900000000, 0.0025162400000000, 0.0006168900000000 ] - [ -0.0041416900000000, 0.0032632300000000, 0.0011369800000000 ] - [ -0.0034250400000000, -0.0044908100000000, 0.0006406900000000 ] - [ -0.0039182100000000, -0.0039182100000000, 0.0009681100000000 ] - [ -0.0025303600000000, -0.0025303600000000, 0.0007036100000000 ] - [ -0.0044908100000000, -0.0034250400000000, 0.0006406900000000 ] - [ -0.0037888800000000, -0.0027063000000000, 0.0004494900000000 ] - [ -0.0034145700000000, -0.0034145700000000, 0.0007685900000000 ] - [ -0.0146027700000000, -0.0146027700000000, -0.0101606900000000 ] - [ -0.0027063000000000, -0.0037888800000000, 0.0004494900000000 ] - [ 0.0061145200000000, -0.0060732300000000, -0.0016648400000000 ] - [ -0.0009371400000000, -0.0035796900000000, -0.0016505200000000 ] - [ 0.0039721100000000, -0.0038893400000000, 0.0008187000000000 ] - [ 0.0035619800000000, -0.0035305400000000, 0.0008173200000000 ] - [ 0.0025162400000000, -0.0026499900000000, 0.0006168900000000 ] - [ 0.0039966800000000, -0.0032003600000000, 0.0006162300000000 ] - [ 0.0032632300000000, -0.0041416900000000, 0.0011369800000000 ] - [ 0.0035766100000000, -0.0036250100000000, 0.0011373400000000 ] - [ -0.0317735800000000, -0.0317735800000000, -0.0769014100000000 ] - [ -0.0000438900000000, -0.0000897500000000, -0.0004399800000000 ] - [ -0.0000897500000000, -0.0000438900000000, -0.0004399800000000 ] - [ 0.0000248400000000, 0.0000248400000000, -0.0001576100000000 ] - [ -0.0020187600000000, -0.0020187600000000, 0.0015247800000000 ] - [ -0.0000717800000000, 0.0001656400000000, 0.0004036800000000 ] - [ 0.0001656400000000, -0.0000717800000000, 0.0004036800000000 ] - [ 0.0000650400000000, 0.0000650400000000, 0.0001576600000000 ] - [ -0.0000303300000000, -0.0000749500000000, -0.0007073200000000 ] - [ 0.0007551600000000, 0.0007551600000000, -0.0011618900000000 ] - [ -0.0001409100000000, -0.0001409100000000, -0.0004108200000000 ] - [ -0.0000749500000000, -0.0000303300000000, -0.0007073200000000 ] - [ -0.0004001400000000, 0.0000727700000000, 0.0011215300000000 ] - [ -0.0001305900000000, -0.0001305900000000, 0.0018566800000000 ] - [ 0.0000303900000000, 0.0000303900000000, 0.0004955900000000 ] - [ 0.0000727700000000, -0.0004001400000000, 0.0011215300000000 ] - [ 0.0011804000000000, -0.0023139000000000, -0.0020117400000000 ] - [ -0.0002850700000000, -0.0000137000000000, -0.0003475300000000 ] - [ -0.0005577300000000, 0.0025870600000000, -0.0017526600000000 ] - [ 0.0001679200000000, 0.0001595900000000, -0.0002759700000000 ] - [ -0.0006950100000000, 0.0009748100000000, 0.0021786800000000 ] - [ 0.0004597700000000, 0.0001533400000000, 0.0004495000000000 ] - [ -0.0004173000000000, -0.0005266800000000, 0.0010103900000000 ] - [ 0.0003459800000000, -0.0000247700000000, 0.0002745100000000 ] - [ 0.0025870600000000, -0.0005577300000000, -0.0017526600000000 ] - [ -0.0023139000000000, 0.0011804000000000, -0.0020117400000000 ] - [ 0.0001595900000000, 0.0001679200000000, -0.0002759700000000 ] - [ -0.0000137000000000, -0.0002850700000000, -0.0003475300000000 ] - [ -0.0005266800000000, -0.0004173000000000, 0.0010103900000000 ] - [ 0.0009748100000000, -0.0006950100000000, 0.0021786800000000 ] - [ -0.0000247700000000, 0.0003459800000000, 0.0002745100000000 ] - [ 0.0001533400000000, 0.0004597700000000, 0.0004495000000000 ] - [ -0.0042878400000000, -0.0013222800000000, -0.0009407400000000 ] - [ -0.0011005100000000, -0.0011005100000000, -0.0014342000000000 ] - [ -0.0031617200000000, -0.0031617200000000, -0.0015498900000000 ] - [ -0.0013222800000000, -0.0042878400000000, -0.0009407400000000 ] - [ -0.0021217300000000, -0.0029682900000000, 0.0009123500000000 ] - [ -0.0028619300000000, -0.0028619300000000, 0.0011162800000000 ] - [ 0.0002684100000000, 0.0002684100000000, 0.0046021400000000 ] - [ -0.0029682900000000, -0.0021217300000000, 0.0009123500000000 ] - [ -0.0015998300000000, -0.0023281700000000, -0.0071211600000000 ] - [ 0.0051911300000000, -0.0025992400000000, -0.0015999600000000 ] - [ 0.0021651600000000, -0.0025861100000000, -0.0003828100000000 ] - [ 0.0029459900000000, -0.0026486000000000, -0.0002975100000000 ] - [ 0.0040612800000000, -0.0060856500000000, 0.0049541700000000 ] - [ 0.0023729600000000, -0.0030859400000000, 0.0010018600000000 ] - [ 0.0026299000000000, -0.0018843500000000, 0.0004119500000000 ] - [ 0.0028235900000000, -0.0026379100000000, 0.0003386800000000 ] - [ -0.0025992400000000, 0.0051911300000000, -0.0015999600000000 ] - [ -0.0026486000000000, 0.0029459900000000, -0.0002975100000000 ] - [ -0.0023281700000000, -0.0015998300000000, -0.0071211600000000 ] - [ -0.0025861100000000, 0.0021651600000000, -0.0003828100000000 ] - [ -0.0030859400000000, 0.0023729600000000, 0.0010018600000000 ] - [ -0.0026379100000000, 0.0028235900000000, 0.0003386800000000 ] - [ -0.0060856500000000, 0.0040612800000000, 0.0049541700000000 ] - [ -0.0018843500000000, 0.0026299000000000, 0.0004119500000000 ] - [ -0.0133905200000000, -0.0133905200000000, -0.0264384400000000 ] - [ 0.0021457000000000, 0.0028267500000000, -0.0007463300000000 ] - [ 0.0028267500000000, 0.0021457000000000, -0.0007463300000000 ] - [ 0.0028782100000000, 0.0028782100000000, -0.0002250100000000 ] - [ 0.0011289000000000, 0.0011289000000000, 0.0035907400000000 ] - [ 0.0032793500000000, 0.0020055400000000, 0.0006388300000000 ] - [ 0.0020055400000000, 0.0032793500000000, 0.0006388300000000 ] - [ 0.0033277900000000, 0.0033277900000000, 0.0001790300000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005804900000000, -0.0013541800000000, -0.0009752700000000 ] - [ -0.0000974400000000, -0.0000278400000000, -0.0000077500000000 ] - [ 0.0005832200000000, -0.0013397500000000, 0.0009679500000000 ] - [ -0.0001022400000000, -0.0000249100000000, 0.0000100100000000 ] - [ 0.0005804900000000, -0.0013541800000000, 0.0009752700000000 ] - [ -0.0000974400000000, -0.0000278400000000, 0.0000077500000000 ] - [ 0.0005832200000000, -0.0013397500000000, -0.0009679500000000 ] - [ -0.0001022400000000, -0.0000249100000000, -0.0000100100000000 ] - [ -0.0000264700000000, 0.0008624300000000, 0.0001307000000000 ] - [ -0.0000504000000000, 0.0008606800000000, -0.0001436000000000 ] - [ -0.0000494400000000, -0.0004183900000000, 0.0000156700000000 ] - [ -0.0000552800000000, -0.0004131100000000, -0.0000164200000000 ] - [ -0.0000264700000000, 0.0008624300000000, -0.0001307000000000 ] - [ -0.0000504000000000, 0.0008606800000000, 0.0001436000000000 ] - [ -0.0000494400000000, -0.0004183900000000, -0.0000156700000000 ] - [ -0.0000552800000000, -0.0004131100000000, 0.0000164200000000 ] - [ 0.0477876800000000, 0.0364061000000000, 0.0304643700000000 ] - [ 0.0034497800000000, 0.0037903200000000, -0.0009371700000000 ] - [ 0.0036909900000000, 0.0029226000000000, -0.0008896200000000 ] - [ 0.0035022200000000, 0.0034016400000000, -0.0010231500000000 ] - [ 0.0039863900000000, 0.0045597300000000, 0.0010581100000000 ] - [ 0.0035631900000000, 0.0038229400000000, -0.0009025100000000 ] - [ 0.0036389900000000, 0.0031756500000000, -0.0011430000000000 ] - [ 0.0035312300000000, 0.0034213800000000, -0.0010597800000000 ] - [ -0.0035412200000000, -0.0043101900000000, -0.0010709400000000 ] - [ -0.0037096700000000, -0.0038091400000000, -0.0009746400000000 ] - [ 0.0402148300000000, 0.0281915000000000, -0.0312679400000000 ] - [ -0.0037770900000000, -0.0034435500000000, -0.0010215100000000 ] - [ -0.0035942800000000, -0.0040611600000000, -0.0008128900000000 ] - [ -0.0036849800000000, -0.0037944700000000, -0.0009302300000000 ] - [ -0.0032449500000000, -0.0026756400000000, -0.0030113400000000 ] - [ -0.0036814800000000, -0.0034176600000000, -0.0010431600000000 ] - [ 0.0051548200000000, -0.0044534700000000, -0.0017478800000000 ] - [ 0.0033197500000000, -0.0034160100000000, -0.0009543900000000 ] - [ 0.0033209900000000, -0.0040024100000000, -0.0009264200000000 ] - [ 0.0037941500000000, -0.0038362600000000, -0.0008421400000000 ] - [ 0.0038269300000000, -0.0036765800000000, -0.0008560600000000 ] - [ 0.0029374700000000, -0.0034530300000000, -0.0005842700000000 ] - [ 0.0036652300000000, -0.0037853200000000, -0.0010766000000000 ] - [ 0.0036731800000000, -0.0036742500000000, -0.0010284700000000 ] - [ -0.0039024400000000, 0.0032204800000000, -0.0010596700000000 ] - [ -0.0034299300000000, 0.0033895200000000, -0.0011330700000000 ] - [ -0.0020695300000000, 0.0027576600000000, -0.0002196300000000 ] - [ -0.0038975700000000, 0.0037984300000000, -0.0010300800000000 ] - [ -0.0035590900000000, 0.0034457900000000, -0.0009130200000000 ] - [ -0.0035443600000000, 0.0035435000000000, -0.0009561600000000 ] - [ -0.0033924500000000, 0.0035426500000000, -0.0011263100000000 ] - [ -0.0042929700000000, 0.0037718100000000, -0.0014035700000000 ] - [ 0.0039863900000000, 0.0045597300000000, -0.0010581100000000 ] - [ 0.0035631900000000, 0.0038229400000000, 0.0009025100000000 ] - [ 0.0036389900000000, 0.0031756500000000, 0.0011430000000000 ] - [ 0.0035312300000000, 0.0034213800000000, 0.0010597800000000 ] - [ 0.0477876800000000, 0.0364061000000000, -0.0304643700000000 ] - [ 0.0034497800000000, 0.0037903200000000, 0.0009371700000000 ] - [ 0.0036909900000000, 0.0029226000000000, 0.0008896200000000 ] - [ 0.0035022200000000, 0.0034016400000000, 0.0010231500000000 ] - [ -0.0035590900000000, 0.0034457900000000, 0.0009130200000000 ] - [ -0.0035443600000000, 0.0035435000000000, 0.0009561600000000 ] - [ -0.0033924500000000, 0.0035426500000000, 0.0011263100000000 ] - [ -0.0042929700000000, 0.0037718100000000, 0.0014035700000000 ] - [ -0.0039024400000000, 0.0032204800000000, 0.0010596700000000 ] - [ -0.0034299300000000, 0.0033895200000000, 0.0011330700000000 ] - [ -0.0020695300000000, 0.0027576600000000, 0.0002196300000000 ] - [ -0.0038975700000000, 0.0037984300000000, 0.0010300800000000 ] - [ -0.0035942800000000, -0.0040611600000000, 0.0008128900000000 ] - [ -0.0036849800000000, -0.0037944700000000, 0.0009302300000000 ] - [ -0.0032449500000000, -0.0026756400000000, 0.0030113400000000 ] - [ -0.0036814800000000, -0.0034176600000000, 0.0010431600000000 ] - [ -0.0035412200000000, -0.0043101900000000, 0.0010709400000000 ] - [ -0.0037096700000000, -0.0038091400000000, 0.0009746400000000 ] - [ 0.0402148300000000, 0.0281915000000000, 0.0312679400000000 ] - [ -0.0037770900000000, -0.0034435500000000, 0.0010215100000000 ] - [ 0.0038269300000000, -0.0036765800000000, 0.0008560600000000 ] - [ 0.0029374700000000, -0.0034530300000000, 0.0005842700000000 ] - [ 0.0036652300000000, -0.0037853200000000, 0.0010766000000000 ] - [ 0.0036731800000000, -0.0036742500000000, 0.0010284700000000 ] - [ 0.0051548200000000, -0.0044534700000000, 0.0017478800000000 ] - [ 0.0033197500000000, -0.0034160100000000, 0.0009543900000000 ] - [ 0.0033209900000000, -0.0040024100000000, 0.0009264200000000 ] - [ 0.0037941500000000, -0.0038362600000000, 0.0008421400000000 ] - [ -0.2022694500000000, -0.1206855000000000, 0.0000000000000000 ] - [ 0.0001842700000000, 0.0000333800000000, 0.0000000000000000 ] - [ 0.0003718100000000, 0.0000373300000000, 0.0000000000000000 ] - [ 0.0000812900000000, 0.0000389600000000, 0.0000000000000000 ] - [ -0.0010389400000000, -0.0007245800000000, 0.0000000000000000 ] - [ -0.0001020500000000, 0.0000474200000000, 0.0000000000000000 ] - [ 0.0002250300000000, 0.0000561100000000, 0.0000000000000000 ] - [ 0.0000799100000000, 0.0000363500000000, 0.0000000000000000 ] - [ -0.0002567700000000, 0.0004957600000000, 0.0000000000000000 ] - [ -0.0002669500000000, -0.0005024700000000, 0.0000000000000000 ] - [ -0.0002583600000000, -0.0004983700000000, 0.0000000000000000 ] - [ -0.0002641600000000, 0.0005017300000000, 0.0000000000000000 ] - [ -0.0001253200000000, -0.0000391100000000, 0.0000000000000000 ] - [ -0.0001248600000000, 0.0000373000000000, 0.0000000000000000 ] - [ -0.0001261200000000, 0.0000398900000000, 0.0000000000000000 ] - [ -0.0001214000000000, -0.0000410600000000, 0.0000000000000000 ] - [ -0.0013482300000000, 0.0044732100000000, 0.0000000000000000 ] - [ 0.0001079100000000, -0.0000147100000000, 0.0000000000000000 ] - [ -0.0013378600000000, 0.0044856300000000, 0.0000000000000000 ] - [ 0.0001060900000000, -0.0000101800000000, 0.0000000000000000 ] - [ -0.0001452300000000, 0.0001659300000000, 0.0000000000000000 ] - [ 0.0001508100000000, 0.0000402200000000, 0.0000000000000000 ] - [ -0.0001465500000000, 0.0001612300000000, 0.0000000000000000 ] - [ 0.0001525100000000, 0.0000430800000000, 0.0000000000000000 ] - [ 0.0116106700000000, -0.0015868600000000, 0.0000000000000000 ] - [ 0.0119461400000000, -0.0015772500000000, 0.0000000000000000 ] - [ -0.0000141600000000, 0.0004875400000000, 0.0000000000000000 ] - [ -0.0000142300000000, 0.0004899500000000, 0.0000000000000000 ] - [ 0.0000973000000000, -0.0004328900000000, 0.0000000000000000 ] - [ 0.0001029800000000, -0.0004319600000000, 0.0000000000000000 ] - [ -0.0000039100000000, 0.0002610100000000, 0.0000000000000000 ] - [ -0.0000056200000000, 0.0002593500000000, 0.0000000000000000 ] - [ -0.0031579000000000, -0.0020298400000000, 0.0002787400000000 ] - [ -0.0022655500000000, -0.0021529800000000, 0.0001203900000000 ] - [ 0.0009621300000000, -0.0013732900000000, -0.0034846500000000 ] - [ -0.0029246000000000, -0.0031365400000000, -0.0002018800000000 ] - [ -0.0031579000000000, -0.0020298400000000, -0.0002787400000000 ] - [ -0.0022655500000000, -0.0021529800000000, -0.0001203900000000 ] - [ 0.0009621300000000, -0.0013732900000000, 0.0034846500000000 ] - [ -0.0029246000000000, -0.0031365400000000, 0.0002018800000000 ] - [ -0.0007570500000000, -0.0069168100000000, -0.0002724100000000 ] - [ 0.0031100100000000, -0.0031200500000000, -0.0000694800000000 ] - [ 0.0028063800000000, -0.0016288900000000, -0.0001663900000000 ] - [ 0.0026358600000000, -0.0023650800000000, -0.0000591100000000 ] - [ -0.0007570500000000, -0.0069168100000000, 0.0002724100000000 ] - [ 0.0031100100000000, -0.0031200500000000, 0.0000694800000000 ] - [ 0.0028063800000000, -0.0016288900000000, 0.0001663900000000 ] - [ 0.0026358600000000, -0.0023650800000000, 0.0000591100000000 ] - [ -0.0025885600000000, 0.0037655400000000, 0.0001673200000000 ] - [ -0.0027485800000000, 0.0030204700000000, 0.0000591700000000 ] - [ -0.0061277300000000, -0.0015548500000000, 0.0003112900000000 ] - [ -0.0022863300000000, 0.0022748200000000, 0.0000658000000000 ] - [ -0.0025885600000000, 0.0037655400000000, -0.0001673200000000 ] - [ -0.0027485800000000, 0.0030204700000000, -0.0000591700000000 ] - [ -0.0061277300000000, -0.0015548500000000, -0.0003112900000000 ] - [ -0.0022863300000000, 0.0022748200000000, -0.0000658000000000 ] - [ 0.0063877100000000, 0.0040567700000000, 0.0035369700000000 ] - [ 0.0024608800000000, 0.0022487300000000, 0.0001987200000000 ] - [ 0.0022228600000000, 0.0033513700000000, -0.0002740200000000 ] - [ 0.0031289200000000, 0.0032399500000000, -0.0001193700000000 ] - [ 0.0063877100000000, 0.0040567700000000, -0.0035369700000000 ] - [ 0.0024608800000000, 0.0022487300000000, -0.0001987200000000 ] - [ 0.0022228600000000, 0.0033513700000000, 0.0002740200000000 ] - [ 0.0031289200000000, 0.0032399500000000, 0.0001193700000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0008269600000000, -0.0023083000000000, -0.0008358600000000 ] - [ -0.0000824300000000, -0.0002330000000000, 0.0000133700000000 ] - [ -0.0008269600000000, 0.0023083000000000, -0.0008358600000000 ] - [ 0.0000824300000000, 0.0002330000000000, 0.0000133700000000 ] - [ -0.0008358300000000, 0.0023120500000000, -0.0008294500000000 ] - [ 0.0000867900000000, 0.0002317900000000, 0.0000123800000000 ] - [ 0.0008358300000000, -0.0023120500000000, -0.0008294500000000 ] - [ -0.0000867900000000, -0.0002317900000000, 0.0000123800000000 ] - [ 0.0023083000000000, -0.0008269600000000, -0.0008358600000000 ] - [ -0.0023083000000000, 0.0008269600000000, -0.0008358600000000 ] - [ 0.0002330000000000, 0.0000824300000000, 0.0000133700000000 ] - [ -0.0002330000000000, -0.0000824300000000, 0.0000133700000000 ] - [ -0.0023120500000000, 0.0008358300000000, -0.0008294500000000 ] - [ 0.0023120500000000, -0.0008358300000000, -0.0008294500000000 ] - [ -0.0002317900000000, -0.0000867900000000, 0.0000123800000000 ] - [ 0.0002317900000000, 0.0000867900000000, 0.0000123800000000 ] - [ 0.0323954800000000, 0.0323954800000000, 0.0759962300000000 ] - [ 0.0036659100000000, 0.0037191000000000, -0.0005305200000000 ] - [ 0.0037191000000000, 0.0036659100000000, -0.0005305200000000 ] - [ 0.0037330000000000, 0.0037330000000000, -0.0008160100000000 ] - [ 0.0031126300000000, 0.0031126300000000, -0.0024982100000000 ] - [ 0.0033599900000000, 0.0035834000000000, -0.0013724100000000 ] - [ 0.0035834000000000, 0.0033599900000000, -0.0013724100000000 ] - [ 0.0035043000000000, 0.0035043000000000, -0.0011324300000000 ] - [ -0.0037191000000000, -0.0036659100000000, -0.0005305200000000 ] - [ -0.0037330000000000, -0.0037330000000000, -0.0008160100000000 ] - [ -0.0323954800000000, -0.0323954800000000, 0.0759962300000000 ] - [ -0.0036659100000000, -0.0037191000000000, -0.0005305200000000 ] - [ -0.0035834000000000, -0.0033599900000000, -0.0013724100000000 ] - [ -0.0035043000000000, -0.0035043000000000, -0.0011324300000000 ] - [ -0.0031126300000000, -0.0031126300000000, -0.0024982100000000 ] - [ -0.0033599900000000, -0.0035834000000000, -0.0013724100000000 ] - [ 0.0041356500000000, -0.0041356500000000, 0.0001823800000000 ] - [ 0.0030288000000000, -0.0041099500000000, -0.0002791700000000 ] - [ 0.0041099500000000, -0.0030288000000000, -0.0002791700000000 ] - [ 0.0036707100000000, -0.0036707100000000, -0.0005709300000000 ] - [ 0.0022372300000000, -0.0022372300000000, -0.0028243900000000 ] - [ 0.0049376100000000, -0.0033913400000000, -0.0020921300000000 ] - [ 0.0033913400000000, -0.0049376100000000, -0.0020921300000000 ] - [ 0.0035346400000000, -0.0035346400000000, -0.0014660000000000 ] - [ -0.0041099500000000, 0.0030288000000000, -0.0002791700000000 ] - [ -0.0036707100000000, 0.0036707100000000, -0.0005709300000000 ] - [ -0.0041356500000000, 0.0041356500000000, 0.0001823800000000 ] - [ -0.0030288000000000, 0.0041099500000000, -0.0002791700000000 ] - [ -0.0033913400000000, 0.0049376100000000, -0.0020921300000000 ] - [ -0.0035346400000000, 0.0035346400000000, -0.0014660000000000 ] - [ -0.0022372300000000, 0.0022372300000000, -0.0028243900000000 ] - [ -0.0049376100000000, 0.0033913400000000, -0.0020921300000000 ] - [ 0.0041309500000000, 0.0041309500000000, -0.0005353100000000 ] - [ 0.0038764000000000, 0.0036551600000000, 0.0005662300000000 ] - [ 0.0036551600000000, 0.0038764000000000, 0.0005662300000000 ] - [ 0.0037254500000000, 0.0037254500000000, 0.0008174700000000 ] - [ -0.0231871300000000, -0.0231871300000000, 0.0751125400000000 ] - [ 0.0035730300000000, 0.0035209900000000, 0.0014114100000000 ] - [ 0.0035209900000000, 0.0035730300000000, 0.0014114100000000 ] - [ 0.0034987600000000, 0.0034987600000000, 0.0011350200000000 ] - [ -0.0038513800000000, 0.0023105100000000, -0.0001472800000000 ] - [ -0.0036996900000000, 0.0036996900000000, 0.0004775900000000 ] - [ -0.0050033300000000, 0.0050033300000000, -0.0009035400000000 ] - [ -0.0023105100000000, 0.0038513800000000, -0.0001472800000000 ] - [ -0.0031142200000000, 0.0041986600000000, 0.0016906300000000 ] - [ -0.0035549800000000, 0.0035549800000000, 0.0013877500000000 ] - [ -0.0030888600000000, 0.0030888600000000, 0.0021492400000000 ] - [ -0.0041986600000000, 0.0031142200000000, 0.0016906300000000 ] - [ -0.0036551600000000, -0.0038764000000000, 0.0005662300000000 ] - [ -0.0037254500000000, -0.0037254500000000, 0.0008174700000000 ] - [ -0.0041309500000000, -0.0041309500000000, -0.0005353100000000 ] - [ -0.0038764000000000, -0.0036551600000000, 0.0005662300000000 ] - [ -0.0035209900000000, -0.0035730300000000, 0.0014114100000000 ] - [ -0.0034987600000000, -0.0034987600000000, 0.0011350200000000 ] - [ 0.0231871300000000, 0.0231871300000000, 0.0751125400000000 ] - [ -0.0035730300000000, -0.0035209900000000, 0.0014114100000000 ] - [ 0.0050033300000000, -0.0050033300000000, -0.0009035400000000 ] - [ 0.0023105100000000, -0.0038513800000000, -0.0001472800000000 ] - [ 0.0038513800000000, -0.0023105100000000, -0.0001472800000000 ] - [ 0.0036996900000000, -0.0036996900000000, 0.0004775900000000 ] - [ 0.0030888600000000, -0.0030888600000000, 0.0021492400000000 ] - [ 0.0041986600000000, -0.0031142200000000, 0.0016906300000000 ] - [ 0.0031142200000000, -0.0041986600000000, 0.0016906300000000 ] - [ 0.0035549800000000, -0.0035549800000000, 0.0013877500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3376078900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003055900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003055900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001549100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021976500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004333200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004333200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001663100000000 ] - [ -0.0000007600000000, 0.0000007600000000, -0.0007791500000000 ] - [ -0.0000042600000000, -0.0000042600000000, -0.0007784700000000 ] - [ 0.0000042600000000, 0.0000042600000000, -0.0007784700000000 ] - [ 0.0000007600000000, -0.0000007600000000, -0.0007791500000000 ] - [ -0.0000027700000000, 0.0000027700000000, 0.0012033800000000 ] - [ 0.0000005800000000, 0.0000005800000000, 0.0012033300000000 ] - [ -0.0000005800000000, -0.0000005800000000, 0.0012033300000000 ] - [ 0.0000027700000000, -0.0000027700000000, 0.0012033800000000 ] - [ -0.0000079900000000, 0.0000373300000000, -0.0052942800000000 ] - [ -0.0000002200000000, 0.0000003900000000, -0.0003135600000000 ] - [ 0.0000079900000000, -0.0000373300000000, -0.0052942800000000 ] - [ 0.0000002200000000, -0.0000003900000000, -0.0003135600000000 ] - [ 0.0000035400000000, -0.0000051200000000, 0.0013345200000000 ] - [ -0.0000021800000000, -0.0000014400000000, 0.0003655200000000 ] - [ -0.0000035400000000, 0.0000051200000000, 0.0013345200000000 ] - [ 0.0000021800000000, 0.0000014400000000, 0.0003655200000000 ] - [ -0.0000373300000000, 0.0000079900000000, -0.0052942800000000 ] - [ 0.0000373300000000, -0.0000079900000000, -0.0052942800000000 ] - [ -0.0000003900000000, 0.0000002200000000, -0.0003135600000000 ] - [ 0.0000003900000000, -0.0000002200000000, -0.0003135600000000 ] - [ 0.0000051200000000, -0.0000035400000000, 0.0013345200000000 ] - [ -0.0000051200000000, 0.0000035400000000, 0.0013345200000000 ] - [ 0.0000014400000000, 0.0000021800000000, 0.0003655200000000 ] - [ -0.0000014400000000, -0.0000021800000000, 0.0003655200000000 ] - [ -0.0033932700000000, -0.0019770200000000, -0.0000491600000000 ] - [ -0.0021692400000000, -0.0021692400000000, -0.0000834400000000 ] - [ -0.0059912600000000, -0.0059912600000000, 0.0044851500000000 ] - [ -0.0019770200000000, -0.0033932700000000, -0.0000491600000000 ] - [ -0.0019858600000000, -0.0034044800000000, -0.0000558400000000 ] - [ -0.0032262000000000, -0.0032262000000000, -0.0000935300000000 ] - [ 0.0006276300000000, 0.0006276300000000, 0.0044786700000000 ] - [ -0.0034044800000000, -0.0019858600000000, -0.0000558400000000 ] - [ -0.0053316700000000, 0.0053316700000000, 0.0124510600000000 ] - [ 0.0036680500000000, -0.0025624200000000, -0.0001180100000000 ] - [ 0.0025624200000000, -0.0036680500000000, -0.0001180100000000 ] - [ 0.0027195000000000, -0.0027195000000000, 0.0000166700000000 ] - [ 0.0106557300000000, -0.0106557300000000, 0.0122532300000000 ] - [ 0.0017168500000000, -0.0028255800000000, -0.0001285000000000 ] - [ 0.0028255800000000, -0.0017168500000000, -0.0001285000000000 ] - [ 0.0026664400000000, -0.0026664400000000, 0.0000075800000000 ] - [ -0.0025624200000000, 0.0036680500000000, -0.0001180100000000 ] - [ -0.0027195000000000, 0.0027195000000000, 0.0000166700000000 ] - [ 0.0053316700000000, -0.0053316700000000, 0.0124510600000000 ] - [ -0.0036680500000000, 0.0025624200000000, -0.0001180100000000 ] - [ -0.0028255800000000, 0.0017168500000000, -0.0001285000000000 ] - [ -0.0026664400000000, 0.0026664400000000, 0.0000075800000000 ] - [ -0.0106557300000000, 0.0106557300000000, 0.0122532300000000 ] - [ -0.0017168500000000, 0.0028255800000000, -0.0001285000000000 ] - [ 0.0059912600000000, 0.0059912600000000, 0.0044851500000000 ] - [ 0.0019770200000000, 0.0033932700000000, -0.0000491600000000 ] - [ 0.0033932700000000, 0.0019770200000000, -0.0000491600000000 ] - [ 0.0021692400000000, 0.0021692400000000, -0.0000834400000000 ] - [ -0.0006276300000000, -0.0006276300000000, 0.0044786700000000 ] - [ 0.0034044800000000, 0.0019858600000000, -0.0000558400000000 ] - [ 0.0019858600000000, 0.0034044800000000, -0.0000558400000000 ] - [ 0.0032262000000000, 0.0032262000000000, -0.0000935300000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0055536100000000, 0.0001561700000000, 0.0000140400000000 ] - [ -0.0022600000000000, -0.0000739000000000, -0.0000030800000000 ] - [ 0.0005699800000000, 0.0002770400000000, 0.0000006300000000 ] - [ -0.0005256200000000, -0.0001118300000000, 0.0000001200000000 ] - [ 0.0055536100000000, 0.0001561700000000, -0.0000140400000000 ] - [ -0.0022600000000000, -0.0000739000000000, 0.0000030800000000 ] - [ 0.0005699800000000, 0.0002770400000000, -0.0000006300000000 ] - [ -0.0005256200000000, -0.0001118300000000, -0.0000001200000000 ] - [ -0.0002145900000000, -0.0012538000000000, 0.0007210600000000 ] - [ -0.0003168300000000, 0.0009821700000000, -0.0004697400000000 ] - [ -0.0003256200000000, 0.0009753900000000, 0.0004696100000000 ] - [ -0.0002122100000000, -0.0012562300000000, -0.0007214600000000 ] - [ -0.0002145900000000, -0.0012538000000000, -0.0007210600000000 ] - [ -0.0003168300000000, 0.0009821700000000, 0.0004697400000000 ] - [ -0.0003256200000000, 0.0009753900000000, -0.0004696100000000 ] - [ -0.0002122100000000, -0.0012562300000000, 0.0007214600000000 ] - [ 0.0069683000000000, 0.0057732300000000, -0.0021698800000000 ] - [ 0.0021049200000000, 0.0028992000000000, -0.0006984400000000 ] - [ 0.0046474100000000, 0.0037130700000000, -0.0004294200000000 ] - [ 0.0029842500000000, 0.0036793900000000, -0.0011703400000000 ] - [ 0.0049945000000000, 0.0041571400000000, -0.0002800000000000 ] - [ 0.0025743100000000, 0.0031169900000000, -0.0014318100000000 ] - [ 0.0041300400000000, 0.0033218600000000, -0.0005654700000000 ] - [ 0.0031529000000000, 0.0037615300000000, -0.0013391000000000 ] - [ -0.0002968600000000, -0.0014046200000000, 0.0002284000000000 ] - [ -0.0051121800000000, -0.0043221600000000, -0.0012925600000000 ] - [ -0.0025909300000000, -0.0035184300000000, -0.0015293700000000 ] - [ -0.0042327000000000, -0.0035366800000000, -0.0008147600000000 ] - [ -0.0022427100000000, -0.0030743000000000, -0.0016809600000000 ] - [ -0.0046526200000000, -0.0041150900000000, -0.0005321200000000 ] - [ -0.0031069600000000, -0.0039106800000000, -0.0013962000000000 ] - [ -0.0040777300000000, -0.0034681100000000, -0.0006242500000000 ] - [ 0.0031774200000000, -0.0049550100000000, 0.0014397500000000 ] - [ 0.0012617500000000, -0.0016193300000000, -0.0035846700000000 ] - [ 0.0037598900000000, -0.0033445100000000, -0.0009784300000000 ] - [ 0.0034142300000000, -0.0039042000000000, -0.0011508000000000 ] - [ 0.0039974400000000, -0.0037820600000000, -0.0019697300000000 ] - [ 0.0029799600000000, -0.0034100100000000, -0.0004541900000000 ] - [ 0.0036007700000000, -0.0033712400000000, -0.0011544000000000 ] - [ 0.0034911900000000, -0.0037351400000000, -0.0009791100000000 ] - [ -0.0038412700000000, 0.0023361300000000, -0.0033112000000000 ] - [ -0.0059500800000000, 0.0055918800000000, 0.0015798900000000 ] - [ -0.0034573000000000, 0.0038758800000000, -0.0010047000000000 ] - [ -0.0038089500000000, 0.0033188600000000, -0.0008345200000000 ] - [ -0.0032163000000000, 0.0034393500000000, -0.0000069500000000 ] - [ -0.0042460400000000, 0.0038126000000000, -0.0015183900000000 ] - [ -0.0036016600000000, 0.0038343000000000, -0.0008514900000000 ] - [ -0.0037198200000000, 0.0034732100000000, -0.0010231600000000 ] - [ 0.0049945000000000, 0.0041571400000000, 0.0002800000000000 ] - [ 0.0025743100000000, 0.0031169900000000, 0.0014318100000000 ] - [ 0.0041300400000000, 0.0033218600000000, 0.0005654700000000 ] - [ 0.0031529000000000, 0.0037615300000000, 0.0013391000000000 ] - [ 0.0069683000000000, 0.0057732300000000, 0.0021698800000000 ] - [ 0.0021049200000000, 0.0028992000000000, 0.0006984400000000 ] - [ 0.0046474100000000, 0.0037130700000000, 0.0004294200000000 ] - [ 0.0029842500000000, 0.0036793900000000, 0.0011703400000000 ] - [ -0.0032163000000000, 0.0034393500000000, 0.0000069500000000 ] - [ -0.0042460400000000, 0.0038126000000000, 0.0015183900000000 ] - [ -0.0036016600000000, 0.0038343000000000, 0.0008514900000000 ] - [ -0.0037198200000000, 0.0034732100000000, 0.0010231600000000 ] - [ -0.0038412700000000, 0.0023361300000000, 0.0033112000000000 ] - [ -0.0059500800000000, 0.0055918800000000, -0.0015798900000000 ] - [ -0.0034573000000000, 0.0038758800000000, 0.0010047000000000 ] - [ -0.0038089500000000, 0.0033188600000000, 0.0008345200000000 ] - [ -0.0022427100000000, -0.0030743000000000, 0.0016809600000000 ] - [ -0.0046526200000000, -0.0041150900000000, 0.0005321200000000 ] - [ -0.0031069600000000, -0.0039106800000000, 0.0013962000000000 ] - [ -0.0040777300000000, -0.0034681100000000, 0.0006242500000000 ] - [ -0.0002968600000000, -0.0014046200000000, -0.0002284000000000 ] - [ -0.0051121800000000, -0.0043221600000000, 0.0012925600000000 ] - [ -0.0025909300000000, -0.0035184300000000, 0.0015293700000000 ] - [ -0.0042327000000000, -0.0035366800000000, 0.0008147600000000 ] - [ 0.0039974400000000, -0.0037820600000000, 0.0019697300000000 ] - [ 0.0029799600000000, -0.0034100100000000, 0.0004541900000000 ] - [ 0.0036007700000000, -0.0033712400000000, 0.0011544000000000 ] - [ 0.0034911900000000, -0.0037351400000000, 0.0009791100000000 ] - [ 0.0031774200000000, -0.0049550100000000, -0.0014397500000000 ] - [ 0.0012617500000000, -0.0016193300000000, 0.0035846700000000 ] - [ 0.0037598900000000, -0.0033445100000000, 0.0009784300000000 ] - [ 0.0034142300000000, -0.0039042000000000, 0.0011508000000000 ] - [ -0.0013372500000000, -0.0015595800000000, 0.0000000000000000 ] - [ 0.0001017000000000, 0.0004857500000000, 0.0000000000000000 ] - [ -0.0013487100000000, -0.0016021400000000, 0.0000000000000000 ] - [ 0.0001086600000000, 0.0004903800000000, 0.0000000000000000 ] - [ -0.0001454300000000, -0.0004329100000000, 0.0000000000000000 ] - [ 0.0001465900000000, 0.0002573500000000, 0.0000000000000000 ] - [ -0.0001412100000000, -0.0004285200000000, 0.0000000000000000 ] - [ 0.0001509400000000, 0.0002615800000000, 0.0000000000000000 ] - [ 0.0116176200000000, -0.0044677600000000, 0.0000000000000000 ] - [ 0.0119385700000000, -0.0044897100000000, 0.0000000000000000 ] - [ -0.0000100600000000, 0.0000068700000000, 0.0000000000000000 ] - [ -0.0000147000000000, 0.0000128400000000, 0.0000000000000000 ] - [ 0.0000994100000000, -0.0001628600000000, 0.0000000000000000 ] - [ 0.0001001400000000, -0.0001628900000000, 0.0000000000000000 ] - [ -0.0000060000000000, -0.0000414400000000, 0.0000000000000000 ] - [ -0.0000040700000000, -0.0000415600000000, 0.0000000000000000 ] - [ -0.0454679600000000, -0.0000010300000000, 0.0000000000000000 ] - [ 0.0051730000000000, 0.0000415100000000, 0.0000000000000000 ] - [ -0.0003318400000000, -0.0000422600000000, 0.0000000000000000 ] - [ 0.0004187100000000, 0.0000005600000000, 0.0000000000000000 ] - [ -0.0009723000000000, 0.0000006900000000, 0.0000000000000000 ] - [ 0.0009770600000000, 0.0000338100000000, 0.0000000000000000 ] - [ -0.0003565200000000, -0.0000360100000000, 0.0000000000000000 ] - [ 0.0003368700000000, 0.0000016500000000, 0.0000000000000000 ] - [ 0.0010911900000000, 0.0037680600000000, 0.0000000000000000 ] - [ 0.0010886800000000, -0.0028590600000000, 0.0000000000000000 ] - [ 0.0010961700000000, -0.0028335200000000, 0.0000000000000000 ] - [ 0.0010916100000000, 0.0037921600000000, 0.0000000000000000 ] - [ 0.0000195300000000, 0.0003382200000000, 0.0000000000000000 ] - [ 0.0000195300000000, -0.0003056600000000, 0.0000000000000000 ] - [ 0.0000226200000000, -0.0003055900000000, 0.0000000000000000 ] - [ 0.0000173000000000, 0.0003378800000000, 0.0000000000000000 ] - [ -0.0012767400000000, -0.0066019900000000, -0.0090211400000000 ] - [ 0.0006236100000000, -0.0011809800000000, 0.0029585800000000 ] - [ -0.0033415000000000, -0.0024858100000000, -0.0000066400000000 ] - [ -0.0021336500000000, -0.0029464200000000, 0.0000870800000000 ] - [ -0.0012767400000000, -0.0066019900000000, 0.0090211400000000 ] - [ 0.0006236100000000, -0.0011809800000000, -0.0029585800000000 ] - [ -0.0033415000000000, -0.0024858100000000, 0.0000066400000000 ] - [ -0.0021336500000000, -0.0029464200000000, -0.0000870800000000 ] - [ -0.0016973100000000, 0.0020718800000000, -0.0051593800000000 ] - [ 0.0051485800000000, -0.0040361300000000, 0.0011058400000000 ] - [ 0.0021007500000000, -0.0036690900000000, -0.0005242800000000 ] - [ 0.0035901500000000, -0.0023667400000000, 0.0001619200000000 ] - [ -0.0016973100000000, 0.0020718800000000, 0.0051593800000000 ] - [ 0.0051485800000000, -0.0040361300000000, -0.0011058400000000 ] - [ 0.0021007500000000, -0.0036690900000000, 0.0005242800000000 ] - [ 0.0035901500000000, -0.0023667400000000, -0.0001619200000000 ] - [ -0.0071363400000000, 0.0074500600000000, 0.0051445000000000 ] - [ -0.0002408000000000, 0.0013703000000000, -0.0010900500000000 ] - [ -0.0033028800000000, 0.0017302200000000, 0.0005109700000000 ] - [ -0.0018003300000000, 0.0030197800000000, -0.0001595300000000 ] - [ -0.0071363400000000, 0.0074500600000000, -0.0051445000000000 ] - [ -0.0002408000000000, 0.0013703000000000, 0.0010900500000000 ] - [ -0.0033028800000000, 0.0017302200000000, -0.0005109700000000 ] - [ -0.0018003300000000, 0.0030197800000000, 0.0001595300000000 ] - [ 0.0040659700000000, -0.0012435800000000, 0.0090717800000000 ] - [ 0.0060189800000000, 0.0041962300000000, -0.0029374200000000 ] - [ 0.0020282700000000, 0.0028946500000000, 0.0000031000000000 ] - [ 0.0032594300000000, 0.0024411800000000, -0.0000868400000000 ] - [ 0.0040659700000000, -0.0012435800000000, -0.0090717800000000 ] - [ 0.0060189800000000, 0.0041962300000000, 0.0029374200000000 ] - [ 0.0020282700000000, 0.0028946500000000, -0.0000031000000000 ] - [ 0.0032594300000000, 0.0024411800000000, 0.0000868400000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0055545800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000248800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000248800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000041500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0058835300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000233600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000233600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000035900000000 ] - [ 0.0011201400000000, 0.0011225900000000, -0.0002172600000000 ] - [ -0.0011225900000000, 0.0011201400000000, -0.0002172600000000 ] - [ 0.0011225900000000, -0.0011201400000000, -0.0002172600000000 ] - [ -0.0011201400000000, -0.0011225900000000, -0.0002172600000000 ] - [ -0.0011120500000000, -0.0011206300000000, -0.0002214100000000 ] - [ 0.0011206300000000, -0.0011120500000000, -0.0002214100000000 ] - [ -0.0011206300000000, 0.0011120500000000, -0.0002214100000000 ] - [ 0.0011120500000000, 0.0011206300000000, -0.0002214100000000 ] - [ 0.0028942300000000, 0.0083876800000000, 0.0010303400000000 ] - [ 0.0039459500000000, 0.0038589100000000, -0.0006284200000000 ] - [ 0.0041818400000000, 0.0033855700000000, 0.0007750100000000 ] - [ 0.0037033200000000, 0.0036639100000000, -0.0007010600000000 ] - [ 0.0035771300000000, 0.0017801500000000, -0.0031559000000000 ] - [ 0.0032706800000000, 0.0032736000000000, -0.0014296700000000 ] - [ 0.0033498900000000, 0.0041013400000000, -0.0019884400000000 ] - [ 0.0034565600000000, 0.0035615600000000, -0.0012524900000000 ] - [ -0.0028942300000000, -0.0083876800000000, 0.0010303400000000 ] - [ -0.0039459500000000, -0.0038589100000000, -0.0006284200000000 ] - [ -0.0041818400000000, -0.0033855700000000, 0.0007750100000000 ] - [ -0.0037033200000000, -0.0036639100000000, -0.0007010600000000 ] - [ -0.0035771300000000, -0.0017801500000000, -0.0031559000000000 ] - [ -0.0032706800000000, -0.0032736000000000, -0.0014296700000000 ] - [ -0.0033498900000000, -0.0041013400000000, -0.0019884400000000 ] - [ -0.0034565600000000, -0.0035615600000000, -0.0012524900000000 ] - [ 0.0083876800000000, -0.0028942300000000, 0.0010303400000000 ] - [ 0.0033855700000000, -0.0041818400000000, 0.0007750100000000 ] - [ 0.0038589100000000, -0.0039459500000000, -0.0006284200000000 ] - [ 0.0036639100000000, -0.0037033200000000, -0.0007010600000000 ] - [ 0.0017801500000000, -0.0035771300000000, -0.0031559000000000 ] - [ 0.0041013400000000, -0.0033498900000000, -0.0019884400000000 ] - [ 0.0032736000000000, -0.0032706800000000, -0.0014296700000000 ] - [ 0.0035615600000000, -0.0034565600000000, -0.0012524900000000 ] - [ -0.0083876800000000, 0.0028942300000000, 0.0010303400000000 ] - [ -0.0033855700000000, 0.0041818400000000, 0.0007750100000000 ] - [ -0.0038589100000000, 0.0039459500000000, -0.0006284200000000 ] - [ -0.0036639100000000, 0.0037033200000000, -0.0007010600000000 ] - [ -0.0017801500000000, 0.0035771300000000, -0.0031559000000000 ] - [ -0.0041013400000000, 0.0033498900000000, -0.0019884400000000 ] - [ -0.0032736000000000, 0.0032706800000000, -0.0014296700000000 ] - [ -0.0035615600000000, 0.0034565600000000, -0.0012524900000000 ] - [ 0.0036504700000000, 0.0054608500000000, -0.0012047000000000 ] - [ 0.0039582400000000, 0.0039541300000000, 0.0005291600000000 ] - [ 0.0038786500000000, 0.0031202800000000, -0.0000313400000000 ] - [ 0.0037729500000000, 0.0036672300000000, 0.0007036100000000 ] - [ 0.0043570500000000, -0.0012286800000000, 0.0029025800000000 ] - [ 0.0032814000000000, 0.0033673400000000, 0.0013244100000000 ] - [ 0.0030515700000000, 0.0038409000000000, 0.0027214400000000 ] - [ 0.0035255100000000, 0.0035650500000000, 0.0012534500000000 ] - [ -0.0054608500000000, 0.0036504700000000, -0.0012047000000000 ] - [ -0.0031202800000000, 0.0038786500000000, -0.0000313400000000 ] - [ -0.0039541300000000, 0.0039582400000000, 0.0005291600000000 ] - [ -0.0036672300000000, 0.0037729500000000, 0.0007036100000000 ] - [ 0.0012286800000000, 0.0043570500000000, 0.0029025800000000 ] - [ -0.0038409000000000, 0.0030515700000000, 0.0027214400000000 ] - [ -0.0033673400000000, 0.0032814000000000, 0.0013244100000000 ] - [ -0.0035650500000000, 0.0035255100000000, 0.0012534500000000 ] - [ -0.0036504700000000, -0.0054608500000000, -0.0012047000000000 ] - [ -0.0039582400000000, -0.0039541300000000, 0.0005291600000000 ] - [ -0.0038786500000000, -0.0031202800000000, -0.0000313400000000 ] - [ -0.0037729500000000, -0.0036672300000000, 0.0007036100000000 ] - [ -0.0043570500000000, 0.0012286800000000, 0.0029025800000000 ] - [ -0.0032814000000000, -0.0033673400000000, 0.0013244100000000 ] - [ -0.0030515700000000, -0.0038409000000000, 0.0027214400000000 ] - [ -0.0035255100000000, -0.0035650500000000, 0.0012534500000000 ] - [ 0.0054608500000000, -0.0036504700000000, -0.0012047000000000 ] - [ 0.0031202800000000, -0.0038786500000000, -0.0000313400000000 ] - [ 0.0039541300000000, -0.0039582400000000, 0.0005291600000000 ] - [ 0.0036672300000000, -0.0037729500000000, 0.0007036100000000 ] - [ -0.0012286800000000, -0.0043570500000000, 0.0029025800000000 ] - [ 0.0038409000000000, -0.0030515700000000, 0.0027214400000000 ] - [ 0.0033673400000000, -0.0032814000000000, 0.0013244100000000 ] - [ 0.0035650500000000, -0.0035255100000000, 0.0012534500000000 ] - [ 0.0000086200000000, 0.0000293800000000, -0.0052932200000000 ] - [ 0.0000002700000000, 0.0000001200000000, -0.0003148200000000 ] - [ -0.0000086200000000, -0.0000293800000000, -0.0052932200000000 ] - [ -0.0000002700000000, -0.0000001200000000, -0.0003148200000000 ] - [ -0.0000018800000000, 0.0000006900000000, 0.0013341400000000 ] - [ 0.0000001800000000, 0.0000001300000000, 0.0003656200000000 ] - [ 0.0000018800000000, -0.0000006900000000, 0.0013341400000000 ] - [ -0.0000001800000000, -0.0000001300000000, 0.0003656200000000 ] - [ 0.0000293800000000, -0.0000086200000000, -0.0052932200000000 ] - [ -0.0000293800000000, 0.0000086200000000, -0.0052932200000000 ] - [ 0.0000001200000000, -0.0000002700000000, -0.0003148200000000 ] - [ -0.0000001200000000, 0.0000002700000000, -0.0003148200000000 ] - [ 0.0000006900000000, 0.0000018800000000, 0.0013341400000000 ] - [ -0.0000006900000000, -0.0000018800000000, 0.0013341400000000 ] - [ 0.0000001300000000, -0.0000001800000000, 0.0003656200000000 ] - [ -0.0000001300000000, 0.0000001800000000, 0.0003656200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0471113800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004750300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004750300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001667500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0055054200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005344900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005344900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001761700000000 ] - [ 0.0000029700000000, 0.0000047900000000, -0.0015389200000000 ] - [ -0.0000047900000000, 0.0000029700000000, -0.0015389200000000 ] - [ 0.0000047900000000, -0.0000029700000000, -0.0015389200000000 ] - [ -0.0000029700000000, -0.0000047900000000, -0.0015389200000000 ] - [ -0.0000014700000000, -0.0000014600000000, 0.0008605100000000 ] - [ 0.0000014600000000, -0.0000014700000000, 0.0008605100000000 ] - [ -0.0000014600000000, 0.0000014700000000, 0.0008605100000000 ] - [ 0.0000014700000000, 0.0000014600000000, 0.0008605100000000 ] - [ -0.0134567700000000, 0.0029768700000000, 0.0081573500000000 ] - [ -0.0007677700000000, -0.0023833000000000, 0.0006284000000000 ] - [ -0.0028263000000000, -0.0030986600000000, -0.0000767100000000 ] - [ -0.0023801700000000, -0.0029967700000000, -0.0000047300000000 ] - [ 0.0079636900000000, -0.0082925600000000, 0.0081092900000000 ] - [ -0.0046136100000000, -0.0030002700000000, 0.0006395400000000 ] - [ -0.0025557200000000, -0.0022866400000000, -0.0000707400000000 ] - [ -0.0030024300000000, -0.0023869800000000, -0.0000021400000000 ] - [ -0.0029768700000000, -0.0134567700000000, 0.0081573500000000 ] - [ 0.0030986600000000, -0.0028263000000000, -0.0000767100000000 ] - [ 0.0023833000000000, -0.0007677700000000, 0.0006284000000000 ] - [ 0.0029967700000000, -0.0023801700000000, -0.0000047300000000 ] - [ 0.0082925600000000, 0.0079636900000000, 0.0081092900000000 ] - [ 0.0022866400000000, -0.0025557200000000, -0.0000707400000000 ] - [ 0.0030002700000000, -0.0046136100000000, 0.0006395400000000 ] - [ 0.0023869800000000, -0.0030024300000000, -0.0000021400000000 ] - [ 0.0029768700000000, 0.0134567700000000, 0.0081573500000000 ] - [ -0.0030986600000000, 0.0028263000000000, -0.0000767100000000 ] - [ -0.0023833000000000, 0.0007677700000000, 0.0006284000000000 ] - [ -0.0029967700000000, 0.0023801700000000, -0.0000047300000000 ] - [ -0.0082925600000000, -0.0079636900000000, 0.0081092900000000 ] - [ -0.0022866400000000, 0.0025557200000000, -0.0000707400000000 ] - [ -0.0030002700000000, 0.0046136100000000, 0.0006395400000000 ] - [ -0.0023869800000000, 0.0030024300000000, -0.0000021400000000 ] - [ 0.0134567700000000, -0.0029768700000000, 0.0081573500000000 ] - [ 0.0007677700000000, 0.0023833000000000, 0.0006284000000000 ] - [ 0.0028263000000000, 0.0030986600000000, -0.0000767100000000 ] - [ 0.0023801700000000, 0.0029967700000000, -0.0000047300000000 ] - [ -0.0079636900000000, 0.0082925600000000, 0.0081092900000000 ] - [ 0.0046136100000000, 0.0030002700000000, 0.0006395400000000 ] - [ 0.0025557200000000, 0.0022866400000000, -0.0000707400000000 ] - [ 0.0030024300000000, 0.0023869800000000, -0.0000021400000000 ]- atom: 113 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0096801600000000, 0.0033312400000000, 0.0000000000000000 ] - [ -0.0059271100000000, -0.0019167100000000, 0.0000000000000000 ] - [ 0.0006020200000000, -0.0009978600000000, 0.0000000000000000 ] - [ -0.0015945200000000, 0.0004400300000000, 0.0000000000000000 ] - [ 0.0013870600000000, 0.0010796000000000, 0.0000000000000000 ] - [ -0.0012925000000000, -0.0002350300000000, 0.0000000000000000 ] - [ 0.0007237600000000, -0.0008070900000000, 0.0000000000000000 ] - [ -0.0004533000000000, -0.0000805800000000, 0.0000000000000000 ] - [ 0.0028554100000000, -0.0022083700000000, 0.0000000000000000 ] - [ -0.0017286500000000, 0.0012450200000000, 0.0000000000000000 ] - [ 0.0108270700000000, 0.0078297200000000, 0.0000000000000000 ] - [ -0.0043551200000000, -0.0009898800000000, 0.0000000000000000 ] - [ 0.0004238800000000, -0.0010400900000000, 0.0000000000000000 ] - [ -0.0007021300000000, 0.0001676500000000, 0.0000000000000000 ] - [ 0.0015603900000000, 0.0005397900000000, 0.0000000000000000 ] - [ -0.0016489400000000, 0.0002865600000000, 0.0000000000000000 ] - [ 0.0035586500000000, 0.0069500900000000, 0.0006206100000000 ] - [ 0.0014806600000000, 0.0010495100000000, -0.0025714000000000 ] - [ 0.0027134300000000, 0.0012671200000000, -0.0004992400000000 ] - [ 0.0019752400000000, 0.0053341400000000, -0.0023449400000000 ] - [ 0.0038565500000000, 0.0042870500000000, -0.0015466100000000 ] - [ 0.0030625500000000, 0.0029693700000000, -0.0008071400000000 ] - [ 0.0013033400000000, 0.0016893800000000, -0.0039150300000000 ] - [ 0.0037733900000000, 0.0041262000000000, -0.0007030100000000 ] - [ 0.0156308000000000, 0.0060584700000000, -0.0178210200000000 ] - [ -0.0066202200000000, -0.0033611800000000, -0.0015181600000000 ] - [ -0.0028253500000000, -0.0033274400000000, -0.0008410900000000 ] - [ -0.0044046500000000, -0.0038843600000000, -0.0007912500000000 ] - [ -0.0014258400000000, -0.0028295100000000, -0.0025369300000000 ] - [ -0.0049482800000000, -0.0038097100000000, -0.0003917300000000 ] - [ -0.0026990400000000, -0.0038691600000000, -0.0016624300000000 ] - [ -0.0044518100000000, -0.0039920200000000, -0.0003448600000000 ] - [ 0.0132384500000000, -0.0066268800000000, -0.0013619500000000 ] - [ 0.0012947600000000, -0.0034216600000000, -0.0010806700000000 ] - [ 0.0063410000000000, -0.0032098700000000, -0.0010706300000000 ] - [ 0.0024195200000000, -0.0035879800000000, -0.0010194900000000 ] - [ 0.0072921900000000, -0.0054466100000000, 0.0024008200000000 ] - [ 0.0021171400000000, -0.0030646800000000, -0.0017851600000000 ] - [ 0.0048341000000000, -0.0037626100000000, -0.0005850700000000 ] - [ 0.0026081000000000, -0.0035821300000000, -0.0010316300000000 ] - [ -0.0084527700000000, 0.0046006900000000, 0.0015323900000000 ] - [ 0.0025515300000000, -0.0000472300000000, -0.0052871800000000 ] - [ -0.0041275300000000, 0.0034818200000000, -0.0007233400000000 ] - [ -0.0031263100000000, 0.0036320900000000, -0.0015052800000000 ] - [ -0.0045581700000000, 0.0039503000000000, -0.0012991200000000 ] - [ -0.0037165500000000, 0.0040429000000000, 0.0003985500000000 ] - [ -0.0039299300000000, 0.0032819000000000, -0.0008467200000000 ] - [ -0.0033769200000000, 0.0032960600000000, -0.0010379700000000 ] - [ 0.0035586500000000, 0.0069500900000000, -0.0006206100000000 ] - [ 0.0014806600000000, 0.0010495100000000, 0.0025714000000000 ] - [ 0.0027134300000000, 0.0012671200000000, 0.0004992400000000 ] - [ 0.0019752400000000, 0.0053341400000000, 0.0023449400000000 ] - [ 0.0038565500000000, 0.0042870500000000, 0.0015466100000000 ] - [ 0.0030625500000000, 0.0029693700000000, 0.0008071400000000 ] - [ 0.0013033400000000, 0.0016893800000000, 0.0039150300000000 ] - [ 0.0037733900000000, 0.0041262000000000, 0.0007030100000000 ] - [ -0.0084527700000000, 0.0046006900000000, -0.0015323900000000 ] - [ 0.0025515300000000, -0.0000472300000000, 0.0052871800000000 ] - [ -0.0041275300000000, 0.0034818200000000, 0.0007233400000000 ] - [ -0.0031263100000000, 0.0036320900000000, 0.0015052800000000 ] - [ -0.0045581700000000, 0.0039503000000000, 0.0012991200000000 ] - [ -0.0037165500000000, 0.0040429000000000, -0.0003985500000000 ] - [ -0.0039299300000000, 0.0032819000000000, 0.0008467200000000 ] - [ -0.0033769200000000, 0.0032960600000000, 0.0010379700000000 ] - [ 0.0156308000000000, 0.0060584700000000, 0.0178210200000000 ] - [ -0.0066202200000000, -0.0033611800000000, 0.0015181600000000 ] - [ -0.0028253500000000, -0.0033274400000000, 0.0008410900000000 ] - [ -0.0044046500000000, -0.0038843600000000, 0.0007912500000000 ] - [ -0.0014258400000000, -0.0028295100000000, 0.0025369300000000 ] - [ -0.0049482800000000, -0.0038097100000000, 0.0003917300000000 ] - [ -0.0026990400000000, -0.0038691600000000, 0.0016624300000000 ] - [ -0.0044518100000000, -0.0039920200000000, 0.0003448600000000 ] - [ 0.0132384500000000, -0.0066268800000000, 0.0013619500000000 ] - [ 0.0012947600000000, -0.0034216600000000, 0.0010806700000000 ] - [ 0.0063410000000000, -0.0032098700000000, 0.0010706300000000 ] - [ 0.0024195200000000, -0.0035879800000000, 0.0010194900000000 ] - [ 0.0072921900000000, -0.0054466100000000, -0.0024008200000000 ] - [ 0.0021171400000000, -0.0030646800000000, 0.0017851600000000 ] - [ 0.0048341000000000, -0.0037626100000000, 0.0005850700000000 ] - [ 0.0026081000000000, -0.0035821300000000, 0.0010316300000000 ] - [ -0.0004700500000000, -0.0004445400000000, -0.0007034200000000 ] - [ 0.0004328100000000, 0.0005460700000000, 0.0005259400000000 ] - [ 0.0036522100000000, 0.0013402200000000, -0.0032920700000000 ] - [ -0.0002303600000000, 0.0006604300000000, 0.0007119600000000 ] - [ -0.0004700500000000, -0.0004445400000000, 0.0007034200000000 ] - [ 0.0004328100000000, 0.0005460700000000, -0.0005259400000000 ] - [ 0.0036522100000000, 0.0013402200000000, 0.0032920700000000 ] - [ -0.0002303600000000, 0.0006604300000000, -0.0007119600000000 ] - [ -0.0034132600000000, 0.0042111600000000, 0.0079942000000000 ] - [ 0.0004163100000000, -0.0010722700000000, -0.0009789800000000 ] - [ 0.0001053600000000, 0.0004241500000000, 0.0001328600000000 ] - [ -0.0000567000000000, -0.0003249500000000, -0.0000286900000000 ] - [ -0.0034132600000000, 0.0042111600000000, -0.0079942000000000 ] - [ 0.0004163100000000, -0.0010722700000000, 0.0009789800000000 ] - [ 0.0001053600000000, 0.0004241500000000, -0.0001328600000000 ] - [ -0.0000567000000000, -0.0003249500000000, 0.0000286900000000 ] - [ 0.0013817400000000, -0.0047690500000000, -0.0107445200000000 ] - [ 0.0033228200000000, 0.0009675200000000, 0.0019178500000000 ] - [ -0.0006575300000000, 0.0013294000000000, -0.0001365600000000 ] - [ 0.0005614600000000, -0.0003228700000000, 0.0003110500000000 ] - [ 0.0013817400000000, -0.0047690500000000, 0.0107445200000000 ] - [ 0.0033228200000000, 0.0009675200000000, -0.0019178500000000 ] - [ -0.0006575300000000, 0.0013294000000000, 0.0001365600000000 ] - [ 0.0005614600000000, -0.0003228700000000, -0.0003110500000000 ] - [ -0.0005992000000000, 0.0015169900000000, 0.0003146000000000 ] - [ 0.0008972700000000, -0.0002566500000000, -0.0003062500000000 ] - [ -0.0044021200000000, -0.0039226200000000, 0.0056391500000000 ] - [ 0.0024510400000000, 0.0002072900000000, -0.0004108600000000 ] - [ -0.0005992000000000, 0.0015169900000000, -0.0003146000000000 ] - [ 0.0008972700000000, -0.0002566500000000, 0.0003062500000000 ] - [ -0.0044021200000000, -0.0039226200000000, -0.0056391500000000 ] - [ 0.0024510400000000, 0.0002072900000000, 0.0004108600000000 ] - [ -0.1494351400000000, -0.0353673700000000, 0.0000000000000000 ] - [ 0.0033085800000000, -0.0026151600000000, 0.0000000000000000 ] - [ -0.0049175800000000, -0.0026159900000000, 0.0000000000000000 ] - [ -0.0008040400000000, -0.0024881500000000, 0.0000000000000000 ] - [ -0.0074246900000000, -0.0059055800000000, 0.0000000000000000 ] - [ -0.0001373400000000, -0.0023223400000000, 0.0000000000000000 ] - [ -0.0040322000000000, -0.0023269900000000, 0.0000000000000000 ] - [ -0.0013187600000000, -0.0020940400000000, 0.0000000000000000 ] - [ -0.0078287800000000, -0.0152107600000000, 0.0000000000000000 ] - [ 0.0063627700000000, -0.0018691300000000, 0.0000000000000000 ] - [ -0.0077807200000000, 0.0097289800000000, 0.0000000000000000 ] - [ 0.0063680300000000, -0.0035631000000000, 0.0000000000000000 ] - [ -0.0006277500000000, -0.0013144100000000, 0.0000000000000000 ] - [ 0.0045260600000000, -0.0029737300000000, 0.0000000000000000 ] - [ -0.0006206100000000, -0.0013022500000000, 0.0000000000000000 ] - [ 0.0045226200000000, -0.0033211500000000, 0.0000000000000000 ] - [ 0.0294229700000000, 0.0153509700000000, 0.0000000000000000 ] - [ 0.0289757500000000, -0.0096442500000000, 0.0000000000000000 ] - [ -0.0025295000000000, 0.0018589900000000, 0.0000000000000000 ] - [ -0.0025195000000000, 0.0035650600000000, 0.0000000000000000 ] - [ -0.0016608400000000, 0.0013224500000000, 0.0000000000000000 ] - [ -0.0016509500000000, 0.0012984200000000, 0.0000000000000000 ] - [ -0.0027092000000000, 0.0029685800000000, 0.0000000000000000 ] - [ -0.0027045200000000, 0.0033207700000000, 0.0000000000000000 ] - [ 0.0121743800000000, -0.0033433300000000, 0.0000000000000000 ] - [ 0.0195173200000000, 0.0329389300000000, 0.0000000000000000 ] - [ 0.0050138900000000, 0.0052691800000000, 0.0000000000000000 ] - [ 0.0047495400000000, -0.0033138300000000, 0.0000000000000000 ] - [ 0.0032164500000000, 0.0020550500000000, 0.0000000000000000 ] - [ 0.0039376800000000, 0.0040840200000000, 0.0000000000000000 ] - [ 0.0046486500000000, 0.0045589600000000, 0.0000000000000000 ] - [ 0.0020403000000000, 0.0020584400000000, 0.0000000000000000 ]- atom: 113 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0085902800000000, -0.0038502900000000, 0.0000000000000000 ] - [ 0.0059498300000000, 0.0019283600000000, 0.0000000000000000 ] - [ -0.0005957200000000, 0.0010008800000000, 0.0000000000000000 ] - [ 0.0015799200000000, -0.0004411100000000, 0.0000000000000000 ] - [ -0.0013843100000000, -0.0010859100000000, 0.0000000000000000 ] - [ 0.0012873500000000, 0.0002327400000000, 0.0000000000000000 ] - [ -0.0007247100000000, 0.0008140700000000, 0.0000000000000000 ] - [ 0.0004509000000000, 0.0000811400000000, 0.0000000000000000 ] - [ -0.0028700000000000, 0.0022018900000000, 0.0000000000000000 ] - [ 0.0017297100000000, -0.0012398900000000, 0.0000000000000000 ] - [ -0.0110850500000000, -0.0074708100000000, 0.0000000000000000 ] - [ 0.0043305700000000, 0.0009703600000000, 0.0000000000000000 ] - [ -0.0004218600000000, 0.0010430300000000, 0.0000000000000000 ] - [ 0.0007027900000000, -0.0001643600000000, 0.0000000000000000 ] - [ -0.0015631500000000, -0.0005383400000000, 0.0000000000000000 ] - [ 0.0016552100000000, -0.0002925300000000, 0.0000000000000000 ] - [ 0.0036741700000000, 0.0003044000000000, -0.0025678300000000 ] - [ 0.0057571100000000, 0.0061973200000000, 0.0006308300000000 ] - [ 0.0045235000000000, 0.0059481600000000, -0.0014400100000000 ] - [ 0.0052452100000000, 0.0018800700000000, 0.0003894200000000 ] - [ 0.0033736100000000, 0.0029483100000000, -0.0004081500000000 ] - [ 0.0041612300000000, 0.0042589800000000, -0.0011487600000000 ] - [ 0.0059551700000000, 0.0055558200000000, 0.0019957500000000 ] - [ 0.0034520500000000, 0.0031013700000000, -0.0012567600000000 ] - [ -0.0223653900000000, -0.0127091000000000, 0.0151942500000000 ] - [ -0.0006042800000000, -0.0038716700000000, -0.0004261700000000 ] - [ -0.0043995500000000, -0.0039031400000000, -0.0011145800000000 ] - [ -0.0028254500000000, -0.0033421600000000, -0.0011632100000000 ] - [ -0.0058095600000000, -0.0044112700000000, 0.0005859500000000 ] - [ -0.0022827200000000, -0.0034212400000000, -0.0015657500000000 ] - [ -0.0045264900000000, -0.0033558700000000, -0.0002938300000000 ] - [ -0.0027762100000000, -0.0032335300000000, -0.0016137000000000 ] - [ -0.0060364200000000, -0.0007413500000000, -0.0006779300000000 ] - [ 0.0059344600000000, -0.0038045000000000, -0.0008711900000000 ] - [ 0.0008856500000000, -0.0040107200000000, -0.0008899200000000 ] - [ 0.0048110300000000, -0.0036458500000000, -0.0009337800000000 ] - [ -0.0000713900000000, -0.0017697500000000, -0.0043726800000000 ] - [ 0.0051067500000000, -0.0041607300000000, -0.0001755500000000 ] - [ 0.0023924000000000, -0.0034659800000000, -0.0013709900000000 ] - [ 0.0046240700000000, -0.0036472000000000, -0.0009256000000000 ] - [ 0.0011913400000000, 0.0026297700000000, -0.0034640500000000 ] - [ -0.0104439500000000, 0.0072719000000000, 0.0029759900000000 ] - [ -0.0031005700000000, 0.0037489700000000, -0.0012310600000000 ] - [ -0.0041046700000000, 0.0036002000000000, -0.0004521900000000 ] - [ -0.0026680600000000, 0.0032721400000000, -0.0006610600000000 ] - [ -0.0035243300000000, 0.0031981400000000, -0.0023396800000000 ] - [ -0.0032974500000000, 0.0039519000000000, -0.0011107300000000 ] - [ -0.0038549400000000, 0.0039315200000000, -0.0009139800000000 ] - [ 0.0036741700000000, 0.0003044000000000, 0.0025678300000000 ] - [ 0.0057571100000000, 0.0061973200000000, -0.0006308300000000 ] - [ 0.0045235000000000, 0.0059481600000000, 0.0014400100000000 ] - [ 0.0052452100000000, 0.0018800700000000, -0.0003894200000000 ] - [ 0.0033736100000000, 0.0029483100000000, 0.0004081500000000 ] - [ 0.0041612300000000, 0.0042589800000000, 0.0011487600000000 ] - [ 0.0059551700000000, 0.0055558200000000, -0.0019957500000000 ] - [ 0.0034520500000000, 0.0031013700000000, 0.0012567600000000 ] - [ 0.0011913400000000, 0.0026297700000000, 0.0034640500000000 ] - [ -0.0104439500000000, 0.0072719000000000, -0.0029759900000000 ] - [ -0.0031005700000000, 0.0037489700000000, 0.0012310600000000 ] - [ -0.0041046700000000, 0.0036002000000000, 0.0004521900000000 ] - [ -0.0026680600000000, 0.0032721400000000, 0.0006610600000000 ] - [ -0.0035243300000000, 0.0031981400000000, 0.0023396800000000 ] - [ -0.0032974500000000, 0.0039519000000000, 0.0011107300000000 ] - [ -0.0038549400000000, 0.0039315200000000, 0.0009139800000000 ] - [ -0.0223653900000000, -0.0127091000000000, -0.0151942500000000 ] - [ -0.0006042800000000, -0.0038716700000000, 0.0004261700000000 ] - [ -0.0043995500000000, -0.0039031400000000, 0.0011145800000000 ] - [ -0.0028254500000000, -0.0033421600000000, 0.0011632100000000 ] - [ -0.0058095600000000, -0.0044112700000000, -0.0005859500000000 ] - [ -0.0022827200000000, -0.0034212400000000, 0.0015657500000000 ] - [ -0.0045264900000000, -0.0033558700000000, 0.0002938300000000 ] - [ -0.0027762100000000, -0.0032335300000000, 0.0016137000000000 ] - [ -0.0060364200000000, -0.0007413500000000, 0.0006779300000000 ] - [ 0.0059344600000000, -0.0038045000000000, 0.0008711900000000 ] - [ 0.0008856500000000, -0.0040107200000000, 0.0008899200000000 ] - [ 0.0048110300000000, -0.0036458500000000, 0.0009337800000000 ] - [ -0.0000713900000000, -0.0017697500000000, 0.0043726800000000 ] - [ 0.0051067500000000, -0.0041607300000000, 0.0001755500000000 ] - [ 0.0023924000000000, -0.0034659800000000, 0.0013709900000000 ] - [ 0.0046240700000000, -0.0036472000000000, 0.0009256000000000 ] - [ 0.0004661000000000, 0.0004406400000000, 0.0007015100000000 ] - [ -0.0004352500000000, -0.0005473200000000, -0.0005289800000000 ] - [ -0.0036941100000000, -0.0013388600000000, 0.0033260300000000 ] - [ 0.0002343500000000, -0.0006606700000000, -0.0007139400000000 ] - [ 0.0004661000000000, 0.0004406400000000, -0.0007015100000000 ] - [ -0.0004352500000000, -0.0005473200000000, 0.0005289800000000 ] - [ -0.0036941100000000, -0.0013388600000000, -0.0033260300000000 ] - [ 0.0002343500000000, -0.0006606700000000, 0.0007139400000000 ] - [ 0.0034740500000000, -0.0042598600000000, -0.0079925200000000 ] - [ -0.0004141700000000, 0.0010694300000000, 0.0009684400000000 ] - [ -0.0001040000000000, -0.0004252400000000, -0.0001312800000000 ] - [ 0.0000562700000000, 0.0003257600000000, 0.0000270500000000 ] - [ 0.0034740500000000, -0.0042598600000000, 0.0079925200000000 ] - [ -0.0004141700000000, 0.0010694300000000, -0.0009684400000000 ] - [ -0.0001040000000000, -0.0004252400000000, 0.0001312800000000 ] - [ 0.0000562700000000, 0.0003257600000000, -0.0000270500000000 ] - [ -0.0014070700000000, 0.0047534900000000, 0.0106754600000000 ] - [ -0.0033245500000000, -0.0009695900000000, -0.0019284600000000 ] - [ 0.0006559300000000, -0.0013348500000000, 0.0001336100000000 ] - [ -0.0005590200000000, 0.0003233000000000, -0.0003108800000000 ] - [ -0.0014070700000000, 0.0047534900000000, -0.0106754600000000 ] - [ -0.0033245500000000, -0.0009695900000000, 0.0019284600000000 ] - [ 0.0006559300000000, -0.0013348500000000, -0.0001336100000000 ] - [ -0.0005590200000000, 0.0003233000000000, 0.0003108800000000 ] - [ 0.0006074900000000, -0.0015063300000000, -0.0003024000000000 ] - [ -0.0008983500000000, 0.0002519200000000, 0.0003035100000000 ] - [ 0.0044321400000000, 0.0039229200000000, -0.0056293800000000 ] - [ -0.0024571500000000, -0.0001997400000000, 0.0004016200000000 ] - [ 0.0006074900000000, -0.0015063300000000, 0.0003024000000000 ] - [ -0.0008983500000000, 0.0002519200000000, -0.0003035100000000 ] - [ 0.0044321400000000, 0.0039229200000000, 0.0056293800000000 ] - [ -0.0024571500000000, -0.0001997400000000, -0.0004016200000000 ] - [ 0.1437635500000000, 0.0292224600000000, 0.0000000000000000 ] - [ -0.0086864800000000, -0.0027685100000000, 0.0000000000000000 ] - [ -0.0004704300000000, -0.0027695000000000, 0.0000000000000000 ] - [ -0.0045792800000000, -0.0028992700000000, 0.0000000000000000 ] - [ 0.0020381200000000, 0.0005348500000000, 0.0000000000000000 ] - [ -0.0052442900000000, -0.0030553900000000, 0.0000000000000000 ] - [ -0.0013517200000000, -0.0030604300000000, 0.0000000000000000 ] - [ -0.0040680000000000, -0.0032934700000000, 0.0000000000000000 ] - [ 0.0130437400000000, 0.0098584600000000, 0.0000000000000000 ] - [ -0.0009848900000000, -0.0035267000000000, 0.0000000000000000 ] - [ 0.0130917900000000, -0.0151530600000000, 0.0000000000000000 ] - [ -0.0009795200000000, -0.0018062800000000, 0.0000000000000000 ] - [ 0.0060091000000000, -0.0040765000000000, 0.0000000000000000 ] - [ 0.0008611900000000, -0.0024130300000000, 0.0000000000000000 ] - [ 0.0060159700000000, -0.0040839900000000, 0.0000000000000000 ] - [ 0.0008581800000000, -0.0020598200000000, 0.0000000000000000 ] - [ -0.0343527100000000, -0.0097199500000000, 0.0000000000000000 ] - [ -0.0348003100000000, 0.0152398200000000, 0.0000000000000000 ] - [ -0.0028608700000000, 0.0035167200000000, 0.0000000000000000 ] - [ -0.0028505300000000, 0.0018080000000000, 0.0000000000000000 ] - [ -0.0037320700000000, 0.0040842500000000, 0.0000000000000000 ] - [ -0.0037224600000000, 0.0040809700000000, 0.0000000000000000 ] - [ -0.0026765200000000, 0.0024075500000000, 0.0000000000000000 ] - [ -0.0026716100000000, 0.0020592600000000, 0.0000000000000000 ] - [ -0.0067081000000000, 0.0086693700000000, 0.0000000000000000 ] - [ -0.0141528600000000, -0.0278750800000000, 0.0000000000000000 ] - [ 0.0003598700000000, 0.0001218400000000, 0.0000000000000000 ] - [ 0.0006602300000000, 0.0086980300000000, 0.0000000000000000 ] - [ 0.0021656500000000, 0.0033246000000000, 0.0000000000000000 ] - [ 0.0014466300000000, 0.0013034900000000, 0.0000000000000000 ] - [ 0.0007202200000000, 0.0008142100000000, 0.0000000000000000 ] - [ 0.0033493500000000, 0.0033280700000000, 0.0000000000000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000109800000000, -0.0000197800000000, 0.0105469200000000 ] - [ -0.0000078100000000, -0.0000054400000000, 0.0022479500000000 ] - [ 0.0000009700000000, 0.0000010600000000, 0.0005122900000000 ] - [ -0.0000039000000000, 0.0000014500000000, 0.0002882300000000 ] - [ -0.0000051700000000, -0.0000007500000000, -0.0023428100000000 ] - [ 0.0000064500000000, 0.0000011400000000, -0.0012241900000000 ] - [ -0.0000009100000000, -0.0000006000000000, -0.0007776600000000 ] - [ 0.0000008100000000, -0.0000003900000000, -0.0002650600000000 ] - [ -0.0000054400000000, -0.0000078100000000, 0.0022479500000000 ] - [ 0.0000014500000000, -0.0000039000000000, 0.0002882300000000 ] - [ -0.0000197800000000, 0.0000109800000000, 0.0105469200000000 ] - [ 0.0000010600000000, 0.0000009700000000, 0.0005122900000000 ] - [ 0.0000011400000000, 0.0000064500000000, -0.0012241900000000 ] - [ -0.0000003900000000, 0.0000008100000000, -0.0002650600000000 ] - [ -0.0000007500000000, -0.0000051700000000, -0.0023428100000000 ] - [ -0.0000006000000000, -0.0000009100000000, -0.0007776600000000 ] - [ 0.0037999400000000, 0.0033488600000000, -0.0000419100000000 ] - [ 0.0032332400000000, 0.0032332400000000, 0.0004564300000000 ] - [ 0.0048870200000000, 0.0048870200000000, 0.0005712800000000 ] - [ 0.0033488600000000, 0.0037999400000000, -0.0000419100000000 ] - [ 0.0034374400000000, 0.0041565500000000, -0.0018898200000000 ] - [ 0.0042022600000000, 0.0042022600000000, -0.0020966400000000 ] - [ 0.0010433100000000, 0.0010433100000000, -0.0055677600000000 ] - [ 0.0041565500000000, 0.0034374400000000, -0.0018898200000000 ] - [ -0.0143381100000000, -0.0143381100000000, 0.0254470100000000 ] - [ -0.0036246600000000, -0.0035445400000000, -0.0002329600000000 ] - [ -0.0035445400000000, -0.0036246600000000, -0.0002329600000000 ] - [ -0.0036884600000000, -0.0036884600000000, -0.0007545400000000 ] - [ -0.0034511500000000, -0.0034511500000000, -0.0045731900000000 ] - [ -0.0036176100000000, -0.0036544100000000, -0.0016153000000000 ] - [ -0.0036544100000000, -0.0036176100000000, -0.0016153000000000 ] - [ -0.0035683000000000, -0.0035683000000000, -0.0011558600000000 ] - [ 0.0043975600000000, -0.0046612200000000, 0.0061292200000000 ] - [ 0.0035918400000000, -0.0037347700000000, -0.0005974200000000 ] - [ 0.0037173500000000, -0.0030573900000000, 0.0006214100000000 ] - [ 0.0035711400000000, -0.0035185900000000, -0.0006802100000000 ] - [ 0.0015557500000000, -0.0016409100000000, -0.0059409200000000 ] - [ 0.0038288300000000, -0.0034795700000000, -0.0013873000000000 ] - [ 0.0036510100000000, -0.0042658100000000, -0.0019803100000000 ] - [ 0.0037273400000000, -0.0037271400000000, -0.0013161900000000 ] - [ -0.0030573900000000, 0.0037173500000000, 0.0006214100000000 ] - [ -0.0046612200000000, 0.0043975600000000, 0.0061292200000000 ] - [ -0.0035185900000000, 0.0035711400000000, -0.0006802100000000 ] - [ -0.0037347700000000, 0.0035918400000000, -0.0005974200000000 ] - [ -0.0042658100000000, 0.0036510100000000, -0.0019803100000000 ] - [ -0.0016409100000000, 0.0015557500000000, -0.0059409200000000 ] - [ -0.0037271400000000, 0.0037273400000000, -0.0013161900000000 ] - [ -0.0034795700000000, 0.0038288300000000, -0.0013873000000000 ] - [ 0.0034319700000000, 0.0038698500000000, 0.0019272100000000 ] - [ 0.0039932500000000, 0.0039932500000000, 0.0024214900000000 ] - [ 0.0023409900000000, 0.0023409900000000, 0.0025380100000000 ] - [ 0.0038698500000000, 0.0034319700000000, 0.0019272100000000 ] - [ 0.0037882600000000, 0.0030803600000000, 0.0000636900000000 ] - [ 0.0030369100000000, 0.0030369100000000, -0.0001413000000000 ] - [ 0.0061859500000000, 0.0061859500000000, -0.0036285900000000 ] - [ 0.0030803600000000, 0.0037882600000000, 0.0000636900000000 ] - [ -0.0041664400000000, 0.0035121800000000, 0.0025882900000000 ] - [ -0.0029225900000000, 0.0027734000000000, 0.0083501600000000 ] - [ -0.0037096900000000, 0.0036566300000000, 0.0012770700000000 ] - [ -0.0034934600000000, 0.0036394400000000, 0.0013638200000000 ] - [ -0.0029701500000000, 0.0035783600000000, -0.0000267400000000 ] - [ -0.0055782900000000, 0.0056637800000000, -0.0039750800000000 ] - [ -0.0035028600000000, 0.0035026000000000, 0.0006375600000000 ] - [ -0.0037510000000000, 0.0034012400000000, 0.0005634400000000 ] - [ 0.0078458800000000, 0.0078458800000000, 0.0280646900000000 ] - [ -0.0036084600000000, -0.0036817100000000, 0.0017286000000000 ] - [ -0.0036817100000000, -0.0036084600000000, 0.0017286000000000 ] - [ -0.0035387200000000, -0.0035387200000000, 0.0012045900000000 ] - [ -0.0037960200000000, -0.0037960200000000, -0.0026158800000000 ] - [ -0.0036097300000000, -0.0035779700000000, 0.0003347300000000 ] - [ -0.0035779700000000, -0.0036097300000000, 0.0003347300000000 ] - [ -0.0036602800000000, -0.0036602800000000, 0.0007978700000000 ] - [ 0.0027734000000000, -0.0029225900000000, 0.0083501600000000 ] - [ 0.0036394400000000, -0.0034934600000000, 0.0013638200000000 ] - [ 0.0035121800000000, -0.0041664400000000, 0.0025882900000000 ] - [ 0.0036566300000000, -0.0037096900000000, 0.0012770700000000 ] - [ 0.0056637800000000, -0.0055782900000000, -0.0039750800000000 ] - [ 0.0034012400000000, -0.0037510000000000, 0.0005634400000000 ] - [ 0.0035783600000000, -0.0029701500000000, -0.0000267400000000 ] - [ 0.0035026000000000, -0.0035028600000000, 0.0006375600000000 ] - [ 0.0002753300000000, -0.0001990000000000, -0.0000474100000000 ] - [ 0.0001211700000000, 0.0001211700000000, -0.0000855300000000 ] - [ -0.0034831900000000, -0.0034831900000000, 0.0044893400000000 ] - [ -0.0001990000000000, 0.0002753300000000, -0.0000474100000000 ] - [ -0.0002759400000000, 0.0001998900000000, -0.0000549600000000 ] - [ -0.0001207000000000, -0.0001207000000000, -0.0000899100000000 ] - [ 0.0035384900000000, 0.0035384900000000, 0.0044732700000000 ] - [ 0.0001998900000000, -0.0002759400000000, -0.0000549600000000 ] - [ 0.0002740200000000, 0.0002740200000000, 0.0122910300000000 ] - [ 0.0000662800000000, 0.0001694300000000, -0.0001204900000000 ] - [ 0.0001694300000000, 0.0000662800000000, -0.0001204900000000 ] - [ 0.0000575800000000, 0.0000575800000000, 0.0000155100000000 ] - [ -0.0003112200000000, -0.0003112200000000, 0.0124110400000000 ] - [ -0.0000671300000000, -0.0001692300000000, -0.0001252600000000 ] - [ -0.0001692300000000, -0.0000671300000000, -0.0001252600000000 ] - [ -0.0000578300000000, -0.0000578300000000, 0.0000137000000000 ] - [ -0.0090059200000000, 0.0051286300000000, 0.0081106900000000 ] - [ 0.0029456700000000, 0.0005211700000000, 0.0006418300000000 ] - [ -0.0000018200000000, -0.0011006900000000, -0.0000721600000000 ] - [ 0.0000860300000000, -0.0001630400000000, -0.0000015600000000 ] - [ 0.0090965000000000, -0.0051810700000000, 0.0081556300000000 ] - [ -0.0029568800000000, -0.0005170900000000, 0.0006262300000000 ] - [ 0.0000022100000000, 0.0011011100000000, -0.0000755000000000 ] - [ -0.0000855100000000, 0.0001621900000000, -0.0000052800000000 ] - [ 0.0005211700000000, 0.0029456700000000, 0.0006418300000000 ] - [ -0.0001630400000000, 0.0000860300000000, -0.0000015600000000 ] - [ 0.0051286300000000, -0.0090059200000000, 0.0081106900000000 ] - [ -0.0011006900000000, -0.0000018200000000, -0.0000721600000000 ] - [ -0.0005170900000000, -0.0029568800000000, 0.0006262300000000 ] - [ 0.0001621900000000, -0.0000855100000000, -0.0000052800000000 ] - [ -0.0051810700000000, 0.0090965000000000, 0.0081556300000000 ] - [ 0.0011011100000000, 0.0000022100000000, -0.0000755000000000 ] - [ -0.0030973900000000, -0.0030973900000000, -0.1072981900000000 ] - [ -0.0026899100000000, -0.0026924600000000, -0.0010097900000000 ] - [ -0.0026924600000000, -0.0026899100000000, -0.0010097900000000 ] - [ -0.0026918700000000, -0.0026918700000000, -0.0004218500000000 ] - [ -0.0026843300000000, -0.0026843300000000, 0.0075081900000000 ] - [ -0.0026926400000000, -0.0026907700000000, 0.0010174100000000 ] - [ -0.0026907700000000, -0.0026926400000000, 0.0010174100000000 ] - [ -0.0026922100000000, -0.0026922100000000, 0.0003908600000000 ] - [ 0.0026820600000000, -0.0026307200000000, -0.0119574600000000 ] - [ 0.0026906200000000, -0.0026883400000000, -0.0008182100000000 ] - [ 0.0026634200000000, -0.0027272900000000, -0.0119571800000000 ] - [ 0.0026948400000000, -0.0026933500000000, -0.0008182600000000 ] - [ 0.0027005900000000, -0.0027029700000000, 0.0041161000000000 ] - [ 0.0026877600000000, -0.0026925300000000, 0.0008568200000000 ] - [ 0.0026946900000000, -0.0026869400000000, 0.0041157300000000 ] - [ 0.0026898200000000, -0.0026905700000000, 0.0008569400000000 ] - [ -0.0027272900000000, 0.0026634200000000, -0.0119571800000000 ] - [ -0.0026307200000000, 0.0026820600000000, -0.0119574600000000 ] - [ -0.0026933500000000, 0.0026948400000000, -0.0008182600000000 ] - [ -0.0026883400000000, 0.0026906200000000, -0.0008182100000000 ] - [ -0.0026869400000000, 0.0026946900000000, 0.0041157300000000 ] - [ -0.0027029700000000, 0.0027005900000000, 0.0041161000000000 ] - [ -0.0026905700000000, 0.0026898200000000, 0.0008569400000000 ] - [ -0.0026925300000000, 0.0026877600000000, 0.0008568200000000 ] - [ 0.0026756900000000, 0.0027008100000000, -0.0009885900000000 ] - [ 0.0027761400000000, 0.0027761400000000, -0.0148950500000000 ] - [ 0.0026908900000000, 0.0026908900000000, -0.0020922700000000 ] - [ 0.0027008100000000, 0.0026756900000000, -0.0009885900000000 ] - [ 0.0026958800000000, 0.0026903300000000, 0.0012372600000000 ] - [ 0.0026804600000000, 0.0026804600000000, 0.0066446900000000 ] - [ 0.0026922200000000, 0.0026922200000000, 0.0025390600000000 ] - [ 0.0026903300000000, 0.0026958800000000, 0.0012372600000000 ]