# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0317724b-0d1f-41f4-8b82-a47d77761108/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 Rb3AgSn3Se8 / P4/nbm (125) / materials id 571164](https://mdr.nims.go.jp/datasets/fa53a518-fbf9-4618-9628-cc97d9055202) ## 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/nbm" number: 125 Hall_symbol: "P 4 2 -1ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.342322670000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.342322670000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.435084720000001 ] # c points: - symbol: Rb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.225299350000000 ] mass: 85.467800 - symbol: Rb # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 - symbol: Rb # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.774700650000000 ] mass: 85.467800 - symbol: Rb # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.225299350000000 ] mass: 85.467800 - symbol: Rb # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.774700650000000 ] mass: 85.467800 - symbol: Rb # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 - symbol: Ag # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 - symbol: Ag # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 - symbol: Sn # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.739910190000000 ] mass: 118.710000 - symbol: Sn # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.260089810000000 ] mass: 118.710000 - symbol: Sn # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.739910190000000 ] mass: 118.710000 - symbol: Sn # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 - symbol: Sn # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.260089810000000 ] mass: 118.710000 - symbol: Sn # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 - symbol: Se # 15 coordinates: [ 0.824684130000000, 0.324684130000000, 0.364068330000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.837277390000000, 0.662722610000000, 0.125107350000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.162722610000000, 0.662722610000000, 0.874892650000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.162722610000000, 0.337277390000000, 0.125107350000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.662722610000000, 0.162722610000000, 0.125107350000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.675315870000000, 0.175315870000000, 0.635931670000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.324684130000000, 0.824684130000000, 0.635931670000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.824684130000000, 0.675315870000000, 0.635931670000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.175315870000000, 0.675315870000000, 0.364068330000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.837277390000000, 0.337277390000000, 0.874892650000000 ] mass: 78.960000 - symbol: Se # 25 coordinates: [ 0.337277390000000, 0.837277390000000, 0.125107350000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.662722610000000, 0.837277390000000, 0.874892650000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.324684130000000, 0.175315870000000, 0.364068330000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.675315870000000, 0.824684130000000, 0.364068330000000 ] mass: 78.960000 - symbol: Se # 29 coordinates: [ 0.337277390000000, 0.162722610000000, 0.874892650000000 ] mass: 78.960000 - symbol: Se # 30 coordinates: [ 0.175315870000000, 0.324684130000000, 0.635931670000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.119870693038058, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.119870693038058, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.074431983187375 ] # c*unit_cell: lattice: - [ 8.342322670000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.342322670000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.435084720000001 ] # c points: - symbol: Rb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.225299350000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.774700650000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.225299350000000 ] mass: 85.467800 reduced_to: 4 - symbol: Rb # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.774700650000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 6 - symbol: Ag # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 8 - symbol: Sn # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.739910190000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.260089810000000 ] mass: 118.710000 reduced_to: 10 - symbol: Sn # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.739910190000000 ] mass: 118.710000 reduced_to: 11 - symbol: Sn # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 12 - symbol: Sn # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.260089810000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.824684130000000, 0.324684130000000, 0.364068330000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.837277390000000, 0.662722610000000, 0.125107350000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.162722610000000, 0.662722610000000, 0.874892650000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.162722610000000, 0.337277390000000, 0.125107350000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.662722610000000, 0.162722610000000, 0.125107350000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.675315870000000, 0.175315870000000, 0.635931670000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.324684130000000, 0.824684130000000, 0.635931670000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.824684130000000, 0.675315870000000, 0.635931670000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.175315870000000, 0.675315870000000, 0.364068330000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.837277390000000, 0.337277390000000, 0.874892650000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.337277390000000, 0.837277390000000, 0.125107350000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.662722610000000, 0.837277390000000, 0.874892650000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.324684130000000, 0.175315870000000, 0.364068330000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.675315870000000, 0.824684130000000, 0.364068330000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.337277390000000, 0.162722610000000, 0.874892650000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.175315870000000, 0.324684130000000, 0.635931670000000 ] mass: 78.960000 reduced_to: 30supercell: lattice: - [ 16.684645339999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.684645339999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.435084720000001 ] # c points: - symbol: Rb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.225299350000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.225299350000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.225299350000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.225299350000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.774700650000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.774700650000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.774700650000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.774700650000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.225299350000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.225299350000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.225299350000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.225299350000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.774700650000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.774700650000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.774700650000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.774700650000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 21 - symbol: Ag # 25 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 26 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 27 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 29 - symbol: Ag # 30 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 29 - symbol: Ag # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 29 - symbol: Ag # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 29 - symbol: Sn # 33 coordinates: [ 0.000000000000000, 0.250000000000000, 0.739910190000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 34 coordinates: [ 0.500000000000000, 0.250000000000000, 0.739910190000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 35 coordinates: [ 0.000000000000000, 0.750000000000000, 0.739910190000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 36 coordinates: [ 0.500000000000000, 0.750000000000000, 0.739910190000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 37 coordinates: [ 0.250000000000000, 0.000000000000000, 0.260089810000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 38 coordinates: [ 0.750000000000000, 0.000000000000000, 0.260089810000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 39 coordinates: [ 0.250000000000000, 0.500000000000000, 0.260089810000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 40 coordinates: [ 0.750000000000000, 0.500000000000000, 0.260089810000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 41 coordinates: [ 0.250000000000000, 0.000000000000000, 0.739910190000000 ] mass: 118.710000 reduced_to: 41 - symbol: Sn # 42 coordinates: [ 0.750000000000000, 0.000000000000000, 0.739910190000000 ] mass: 118.710000 reduced_to: 41 - symbol: Sn # 43 coordinates: [ 0.250000000000000, 0.500000000000000, 0.739910190000000 ] mass: 118.710000 reduced_to: 41 - symbol: Sn # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.739910190000000 ] mass: 118.710000 reduced_to: 41 - symbol: Sn # 45 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 45 - symbol: Sn # 46 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 45 - symbol: Sn # 47 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 45 - symbol: Sn # 48 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 45 - symbol: Sn # 49 coordinates: [ 0.000000000000000, 0.250000000000000, 0.260089810000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 50 coordinates: [ 0.500000000000000, 0.250000000000000, 0.260089810000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 51 coordinates: [ 0.000000000000000, 0.750000000000000, 0.260089810000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 52 coordinates: [ 0.500000000000000, 0.750000000000000, 0.260089810000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 53 - symbol: Sn # 54 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 53 - symbol: Sn # 55 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 53 - symbol: Sn # 56 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.412342065000000, 0.162342065000000, 0.364068330000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.912342065000000, 0.162342065000000, 0.364068330000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.412342065000000, 0.662342065000000, 0.364068330000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.912342065000000, 0.662342065000000, 0.364068330000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.418638695000000, 0.331361305000000, 0.125107350000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.918638695000000, 0.331361305000000, 0.125107350000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.418638695000000, 0.831361305000000, 0.125107350000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.918638695000000, 0.831361305000000, 0.125107350000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.081361305000000, 0.331361305000000, 0.874892650000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.581361305000000, 0.331361305000000, 0.874892650000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.081361305000000, 0.831361305000000, 0.874892650000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.581361305000000, 0.831361305000000, 0.874892650000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.081361305000000, 0.168638695000000, 0.125107350000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.581361305000000, 0.168638695000000, 0.125107350000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 71 coordinates: [ 0.081361305000000, 0.668638695000000, 0.125107350000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 72 coordinates: [ 0.581361305000000, 0.668638695000000, 0.125107350000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 73 coordinates: [ 0.331361305000000, 0.081361305000000, 0.125107350000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.831361305000000, 0.081361305000000, 0.125107350000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.331361305000000, 0.581361305000000, 0.125107350000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.831361305000000, 0.581361305000000, 0.125107350000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.337657935000000, 0.087657935000000, 0.635931670000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 78 coordinates: [ 0.837657935000000, 0.087657935000000, 0.635931670000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 79 coordinates: [ 0.337657935000000, 0.587657935000000, 0.635931670000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 80 coordinates: [ 0.837657935000000, 0.587657935000000, 0.635931670000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 81 coordinates: [ 0.162342065000000, 0.412342065000000, 0.635931670000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.662342065000000, 0.412342065000000, 0.635931670000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.162342065000000, 0.912342065000000, 0.635931670000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.662342065000000, 0.912342065000000, 0.635931670000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.412342065000000, 0.337657935000000, 0.635931670000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.912342065000000, 0.337657935000000, 0.635931670000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.412342065000000, 0.837657935000000, 0.635931670000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.912342065000000, 0.837657935000000, 0.635931670000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 89 coordinates: [ 0.087657935000000, 0.337657935000000, 0.364068330000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.587657935000000, 0.337657935000000, 0.364068330000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.087657935000000, 0.837657935000000, 0.364068330000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.587657935000000, 0.837657935000000, 0.364068330000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.418638695000000, 0.168638695000000, 0.874892650000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 94 coordinates: [ 0.918638695000000, 0.168638695000000, 0.874892650000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 95 coordinates: [ 0.418638695000000, 0.668638695000000, 0.874892650000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 96 coordinates: [ 0.918638695000000, 0.668638695000000, 0.874892650000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 97 coordinates: [ 0.168638695000000, 0.418638695000000, 0.125107350000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.668638695000000, 0.418638695000000, 0.125107350000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.168638695000000, 0.918638695000000, 0.125107350000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.668638695000000, 0.918638695000000, 0.125107350000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.331361305000000, 0.418638695000000, 0.874892650000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 102 coordinates: [ 0.831361305000000, 0.418638695000000, 0.874892650000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 103 coordinates: [ 0.331361305000000, 0.918638695000000, 0.874892650000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 104 coordinates: [ 0.831361305000000, 0.918638695000000, 0.874892650000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 105 coordinates: [ 0.162342065000000, 0.087657935000000, 0.364068330000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 106 coordinates: [ 0.662342065000000, 0.087657935000000, 0.364068330000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 107 coordinates: [ 0.162342065000000, 0.587657935000000, 0.364068330000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 108 coordinates: [ 0.662342065000000, 0.587657935000000, 0.364068330000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 109 coordinates: [ 0.337657935000000, 0.412342065000000, 0.364068330000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 110 coordinates: [ 0.837657935000000, 0.412342065000000, 0.364068330000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 111 coordinates: [ 0.337657935000000, 0.912342065000000, 0.364068330000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 112 coordinates: [ 0.837657935000000, 0.912342065000000, 0.364068330000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 113 coordinates: [ 0.168638695000000, 0.081361305000000, 0.874892650000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 114 coordinates: [ 0.668638695000000, 0.081361305000000, 0.874892650000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 115 coordinates: [ 0.168638695000000, 0.581361305000000, 0.874892650000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 116 coordinates: [ 0.668638695000000, 0.581361305000000, 0.874892650000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 117 coordinates: [ 0.087657935000000, 0.162342065000000, 0.635931670000000 ] mass: 78.960000 reduced_to: 117 - symbol: Se # 118 coordinates: [ 0.587657935000000, 0.162342065000000, 0.635931670000000 ] mass: 78.960000 reduced_to: 117 - symbol: Se # 119 coordinates: [ 0.087657935000000, 0.662342065000000, 0.635931670000000 ] mass: 78.960000 reduced_to: 117 - symbol: Se # 120 coordinates: [ 0.587657935000000, 0.662342065000000, 0.635931670000000 ] mass: 78.960000 reduced_to: 117born_effective_charge:- # 1 (Rb) - [ 1.392481690000000, -0.075033060000000, 0.000000000000000 ] - [ 0.075033060000000, 1.392481690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.859876080000000 ]- # 2 (Rb) - [ 1.402252090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.402252090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.506537000000000 ]- # 3 (Rb) - [ 1.392481690000000, 0.075033060000000, 0.000000000000000 ] - [ -0.075033060000000, 1.392481690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.859876080000000 ]- # 4 (Rb) - [ 1.392481690000000, 0.075033060000000, 0.000000000000000 ] - [ -0.075033060000000, 1.392481690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.859876080000000 ]- # 5 (Rb) - [ 1.392481690000000, -0.075033060000000, 0.000000000000000 ] - [ 0.075033060000000, 1.392481690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.859876080000000 ]- # 6 (Rb) - [ 1.402252090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.402252090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.506537000000000 ]- # 7 (Ag) - [ 1.178988020000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.178988020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.948026570000000 ]- # 8 (Ag) - [ 1.178988020000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.178988020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.948026570000000 ]- # 9 (Sn) - [ 2.483115440000000, -0.045479380000000, 0.000000000000000 ] - [ -0.045479380000000, 2.483115440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.661842590000000 ]- # 10 (Sn) - [ 2.483115440000000, -0.045479380000000, 0.000000000000000 ] - [ -0.045479380000000, 2.483115440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.661842590000000 ]- # 11 (Sn) - [ 2.483115440000000, 0.045479380000000, 0.000000000000000 ] - [ 0.045479380000000, 2.483115440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.661842590000000 ]- # 12 (Sn) - [ 1.864323040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.864323040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.079262470000000 ]- # 13 (Sn) - [ 2.483115440000000, 0.045479380000000, 0.000000000000000 ] - [ 0.045479380000000, 2.483115440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.661842590000000 ]- # 14 (Sn) - [ 1.864323040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.864323040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.079262470000000 ]- # 15 (Se) - [ -1.845277760000000, -0.444031350000000, -0.316733570000000 ] - [ -0.444031350000000, -1.845277760000000, -0.316733570000000 ] - [ 0.090932160000000, 0.090932160000000, -2.239770950000000 ]- # 16 (Se) - [ -1.203911600000000, 0.099018460000000, -0.430123460000000 ] - [ 0.099018460000000, -1.203911600000000, 0.430123460000000 ] - [ -0.344163650000000, 0.344163650000000, -1.904544900000000 ]- # 17 (Se) - [ -1.203911600000000, -0.099018460000000, -0.430123460000000 ] - [ -0.099018460000000, -1.203911600000000, -0.430123460000000 ] - [ -0.344163650000000, -0.344163650000000, -1.904544900000000 ]- # 18 (Se) - [ -1.203911600000000, 0.099018460000000, 0.430123460000000 ] - [ 0.099018460000000, -1.203911600000000, -0.430123460000000 ] - [ 0.344163650000000, -0.344163650000000, -1.904544900000000 ]- # 19 (Se) - [ -1.203911600000000, -0.099018460000000, 0.430123460000000 ] - [ -0.099018460000000, -1.203911600000000, 0.430123460000000 ] - [ 0.344163650000000, 0.344163650000000, -1.904544900000000 ]- # 20 (Se) - [ -1.845277760000000, -0.444031350000000, -0.316733570000000 ] - [ -0.444031350000000, -1.845277760000000, -0.316733570000000 ] - [ 0.090932160000000, 0.090932160000000, -2.239770950000000 ]- # 21 (Se) - [ -1.845277760000000, -0.444031350000000, 0.316733570000000 ] - [ -0.444031350000000, -1.845277760000000, 0.316733570000000 ] - [ -0.090932160000000, -0.090932160000000, -2.239770950000000 ]- # 22 (Se) - [ -1.845277760000000, 0.444031350000000, 0.316733570000000 ] - [ 0.444031350000000, -1.845277760000000, -0.316733570000000 ] - [ -0.090932160000000, 0.090932160000000, -2.239770950000000 ]- # 23 (Se) - [ -1.845277760000000, -0.444031350000000, 0.316733570000000 ] - [ -0.444031350000000, -1.845277760000000, 0.316733570000000 ] - [ -0.090932160000000, -0.090932160000000, -2.239770950000000 ]- # 24 (Se) - [ -1.203911600000000, -0.099018460000000, 0.430123460000000 ] - [ -0.099018460000000, -1.203911600000000, 0.430123460000000 ] - [ 0.344163650000000, 0.344163650000000, -1.904544900000000 ]- # 25 (Se) - [ -1.203911600000000, -0.099018460000000, -0.430123460000000 ] - [ -0.099018460000000, -1.203911600000000, -0.430123460000000 ] - [ -0.344163650000000, -0.344163650000000, -1.904544900000000 ]- # 26 (Se) - [ -1.203911600000000, 0.099018460000000, -0.430123460000000 ] - [ 0.099018460000000, -1.203911600000000, 0.430123460000000 ] - [ -0.344163650000000, 0.344163650000000, -1.904544900000000 ]- # 27 (Se) - [ -1.845277760000000, 0.444031350000000, -0.316733570000000 ] - [ 0.444031350000000, -1.845277760000000, 0.316733570000000 ] - [ 0.090932160000000, -0.090932160000000, -2.239770950000000 ]- # 28 (Se) - [ -1.845277760000000, 0.444031350000000, 0.316733570000000 ] - [ 0.444031350000000, -1.845277760000000, -0.316733570000000 ] - [ -0.090932160000000, 0.090932160000000, -2.239770950000000 ]- # 29 (Se) - [ -1.203911600000000, 0.099018460000000, 0.430123460000000 ] - [ 0.099018460000000, -1.203911600000000, -0.430123460000000 ] - [ 0.344163650000000, -0.344163650000000, -1.904544900000000 ]- # 30 (Se) - [ -1.845277760000000, 0.444031350000000, -0.316733570000000 ] - [ 0.444031350000000, -1.845277760000000, 0.316733570000000 ] - [ 0.090932160000000, -0.090932160000000, -2.239770950000000 ]dielectric_constant: - [ 6.701386600000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.701386600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.502426399999999 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0237917900000000, 0.0000003600000000, -0.0000829300000000 ] - [ 0.0003708200000000, -0.0000366700000000, -0.0001388700000000 ] - [ -0.0000065400000000, 0.0000366300000000, -0.0001389500000000 ] - [ 0.0000283500000000, 0.0000000300000000, -0.0001387900000000 ] - [ 0.0000638100000000, 0.0002349900000000, 0.0000965700000000 ] - [ 0.0000166700000000, -0.0001245700000000, -0.0000570700000000 ] - [ 0.0000158100000000, -0.0001248500000000, 0.0000567600000000 ] - [ 0.0000633100000000, 0.0002344900000000, -0.0000964300000000 ] - [ -0.0002233800000000, -0.0000432700000000, 0.0001391700000000 ] - [ 0.0002433500000000, 0.0000326900000000, 0.0001389300000000 ] - [ -0.0000579700000000, 0.0000327400000000, 0.0001390100000000 ] - [ 0.0000224700000000, 0.0000015200000000, 0.0001388400000000 ] - [ 0.0000698300000000, 0.0002885200000000, -0.0001869800000000 ] - [ 0.0000701900000000, -0.0002818000000000, -0.0001807500000000 ] - [ 0.0000698100000000, -0.0002819500000000, -0.0000967600000000 ] - [ 0.0000701900000000, 0.0002877900000000, -0.0000913200000000 ] - [ 0.0000286800000000, 0.0000938400000000, 0.0001314300000000 ] - [ -0.0000184800000000, -0.0000936400000000, 0.0001585100000000 ] - [ -0.0000185800000000, -0.0000937600000000, 0.0001193900000000 ] - [ 0.0000287800000000, 0.0000935700000000, 0.0001465500000000 ] - [ -0.0012683700000000, -0.0000415500000000, -0.0000086700000000 ] - [ 0.0002786300000000, 0.0000509700000000, 0.0000001800000000 ] - [ -0.0000374700000000, 0.0000082100000000, -0.0000000300000000 ] - [ 0.0000290300000000, -0.0000000300000000, -0.0000000200000000 ] - [ 0.0002728800000000, -0.0003072400000000, 0.0003671400000000 ] - [ 0.0002713200000000, -0.0003080200000000, -0.0003675700000000 ] - [ 0.0000087000000000, 0.0000157800000000, -0.0000095000000000 ] - [ 0.0000088200000000, 0.0000157100000000, 0.0000096100000000 ] - [ -0.0003609200000000, -0.0001775100000000, -0.0002156500000000 ] - [ 0.0001185600000000, 0.0000192200000000, 0.0000645000000000 ] - [ -0.0003601600000000, -0.0001778700000000, 0.0002153800000000 ] - [ 0.0001188000000000, 0.0000186700000000, -0.0000646600000000 ] - [ -0.0003204600000000, -0.0000233600000000, 0.0001876200000000 ] - [ 0.0002379200000000, -0.0000146800000000, 0.0001099900000000 ] - [ -0.0003205800000000, -0.0000244500000000, 0.0002298200000000 ] - [ 0.0002379400000000, -0.0000150400000000, 0.0003085700000000 ] - [ 0.0036924000000000, -0.0000445300000000, 0.0005180200000000 ] - [ 0.0036383800000000, -0.0000461200000000, -0.0009275200000000 ] - [ -0.0000158100000000, 0.0000147700000000, -0.0002001500000000 ] - [ -0.0000151200000000, 0.0000147600000000, -0.0002193500000000 ] - [ -0.0000471800000000, -0.0000516100000000, -0.0000540000000000 ] - [ -0.0000480900000000, -0.0000510900000000, 0.0004721200000000 ] - [ 0.0000291600000000, 0.0000247700000000, 0.0002284400000000 ] - [ 0.0000290600000000, 0.0000248100000000, 0.0001904200000000 ] - [ 0.0009016600000000, 0.0007884800000000, -0.0014850800000000 ] - [ 0.0008934900000000, 0.0007954900000000, 0.0014828800000000 ] - [ -0.0000018100000000, 0.0000164500000000, -0.0000226000000000 ] - [ -0.0000015000000000, 0.0000165300000000, 0.0000226700000000 ] - [ -0.0013754500000000, -0.0000381400000000, 0.0008821400000000 ] - [ 0.0003114400000000, 0.0000036300000000, -0.0003303400000000 ] - [ -0.0013744600000000, -0.0000270200000000, -0.0013003300000000 ] - [ 0.0003113300000000, 0.0000031700000000, -0.0000889300000000 ] - [ -0.0007585900000000, 0.0001025200000000, -0.0005066000000000 ] - [ 0.0002093300000000, -0.0000112400000000, 0.0000396300000000 ] - [ -0.0007644200000000, 0.0001043800000000, 0.0005113200000000 ] - [ 0.0002091900000000, -0.0000117100000000, -0.0000388000000000 ] - [ -0.0001316100000000, 0.0000407500000000, -0.0003162900000000 ] - [ 0.0017064300000000, -0.0005943400000000, -0.0012342200000000 ] - [ -0.0000205700000000, 0.0001357400000000, -0.0002992000000000 ] - [ 0.0005432700000000, 0.0001557800000000, -0.0000939200000000 ] - [ -0.0001186100000000, -0.0000159100000000, -0.0001655300000000 ] - [ 0.0004997600000000, -0.0001630800000000, -0.0002790700000000 ] - [ -0.0001212900000000, -0.0000064200000000, -0.0002647200000000 ] - [ 0.0020277500000000, 0.0031504700000000, 0.0016360000000000 ] - [ 0.0001674000000000, -0.0000790800000000, 0.0003444500000000 ] - [ -0.0001249400000000, -0.0000238000000000, 0.0001460400000000 ] - [ 0.0001865600000000, -0.0000012900000000, 0.0001836300000000 ] - [ -0.0001635400000000, -0.0000542000000000, 0.0000836100000000 ] - [ 0.0019579800000000, 0.0032489600000000, -0.0019765600000000 ] - [ -0.0001819200000000, 0.0000539500000000, -0.0000561700000000 ] - [ 0.0004398700000000, -0.0001025500000000, -0.0000426300000000 ] - [ -0.0001783800000000, 0.0000446900000000, -0.0001551400000000 ] - [ -0.0005281700000000, -0.0003429300000000, 0.0002802300000000 ] - [ 0.0050381800000000, -0.0035633300000000, 0.0025720400000000 ] - [ -0.0000291400000000, -0.0000201700000000, -0.0001390800000000 ] - [ -0.0000308600000000, -0.0000445900000000, -0.0001868200000000 ] - [ -0.0003210500000000, -0.0002296800000000, 0.0001592600000000 ] - [ -0.0000150700000000, 0.0000173700000000, 0.0004219600000000 ] - [ -0.0001543700000000, -0.0001394000000000, 0.0002796900000000 ] - [ -0.0001587800000000, -0.0002022200000000, 0.0002663000000000 ] - [ 0.0001217800000000, 0.0000776000000000, 0.0003046100000000 ] - [ 0.0001258200000000, 0.0001408700000000, 0.0002921300000000 ] - [ 0.0002657200000000, 0.0002977100000000, 0.0001485900000000 ] - [ -0.0000405900000000, 0.0000503800000000, 0.0004120800000000 ] - [ 0.0000250300000000, -0.0001357400000000, 0.0002948700000000 ] - [ 0.0002782800000000, -0.0001206500000000, 0.0003769100000000 ] - [ -0.0000796000000000, -0.0000262200000000, 0.0003733000000000 ] - [ 0.0004075500000000, -0.0002324700000000, 0.0001344000000000 ] - [ 0.0002642800000000, -0.0001246600000000, -0.0004764900000000 ] - [ -0.0003005700000000, -0.0001445900000000, -0.0002725000000000 ] - [ 0.0014323500000000, -0.0008990500000000, 0.0006791700000000 ] - [ -0.0004117200000000, -0.0002393700000000, -0.0002558600000000 ] - [ -0.0001033000000000, 0.0000060600000000, 0.0002372400000000 ] - [ 0.0002466500000000, 0.0000587100000000, 0.0001373300000000 ] - [ -0.0000645000000000, 0.0000367500000000, 0.0001745300000000 ] - [ 0.0002277500000000, -0.0000186600000000, -0.0000245500000000 ] - [ 0.0000300700000000, 0.0000157900000000, -0.0001339600000000 ] - [ 0.0000312100000000, 0.0000399300000000, -0.0001817700000000 ] - [ 0.0052686900000000, -0.0035936300000000, -0.0029978800000000 ] - [ -0.0004648900000000, -0.0002818400000000, -0.0005977600000000 ] - [ -0.0000305000000000, 0.0000131600000000, 0.0001438700000000 ] - [ -0.0000257700000000, 0.0000305500000000, 0.0001657400000000 ] - [ -0.0001823500000000, -0.0000489900000000, 0.0005028100000000 ] - [ -0.0001516600000000, 0.0000052900000000, -0.0000711500000000 ] - [ 0.0015545800000000, 0.0008814700000000, 0.0008446100000000 ] - [ -0.0004025100000000, 0.0001597200000000, -0.0000520400000000 ] - [ 0.0001610600000000, -0.0001436800000000, -0.0002409300000000 ] - [ 0.0001295800000000, -0.0001684200000000, -0.0002942300000000 ] - [ -0.0001503600000000, 0.0001111200000000, -0.0002771700000000 ] - [ -0.0001193400000000, 0.0001363900000000, -0.0003307800000000 ] - [ -0.0006841500000000, 0.0004406400000000, -0.0005213900000000 ] - [ 0.0012059400000000, 0.0011244900000000, -0.0013657100000000 ] - [ -0.0000919000000000, -0.0000551800000000, 0.0003929000000000 ] - [ -0.0001216200000000, -0.0001100300000000, -0.0001828900000000 ] - [ 0.0000344600000000, -0.0000296600000000, 0.0001553900000000 ] - [ 0.0000300300000000, -0.0000471200000000, 0.0001769900000000 ] - [ 0.0001282700000000, 0.0000476200000000, 0.0004381400000000 ] - [ -0.0003593800000000, 0.0002535300000000, 0.0001984300000000 ] - [ -0.0000013800000000, 0.0001591700000000, 0.0001954600000000 ] - [ -0.0002549500000000, 0.0001445200000000, 0.0002767800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0150617600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001592400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001592400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001526500000000 ] - [ 0.0000328000000000, 0.0000630200000000, 0.0000539600000000 ] - [ -0.0000630200000000, 0.0000328000000000, 0.0000539600000000 ] - [ 0.0000630200000000, -0.0000328000000000, 0.0000539600000000 ] - [ -0.0000328000000000, -0.0000630200000000, 0.0000539600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007392900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001628600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001628600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001424200000000 ] - [ -0.0000420800000000, 0.0000477900000000, -0.0002567100000000 ] - [ -0.0000477900000000, -0.0000420800000000, -0.0002567100000000 ] - [ 0.0000477900000000, 0.0000420800000000, -0.0002567100000000 ] - [ 0.0000420800000000, -0.0000477900000000, -0.0002567100000000 ] - [ -0.0000074400000000, -0.0000194200000000, 0.0001763700000000 ] - [ 0.0000194200000000, -0.0000074400000000, 0.0001763700000000 ] - [ -0.0000194200000000, 0.0000074400000000, 0.0001763700000000 ] - [ 0.0000074400000000, 0.0000194200000000, 0.0001763700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0049924200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000172000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000172000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000087900000000 ] - [ 0.0001382600000000, -0.0001377000000000, 0.0001504100000000 ] - [ -0.0001382600000000, 0.0001377000000000, 0.0001504100000000 ] - [ 0.0000013300000000, -0.0000050100000000, 0.0000130800000000 ] - [ -0.0000013300000000, 0.0000050100000000, 0.0000130800000000 ] - [ 0.0001377000000000, 0.0001382600000000, 0.0001504100000000 ] - [ 0.0000050100000000, 0.0000013300000000, 0.0000130800000000 ] - [ -0.0001377000000000, -0.0001382600000000, 0.0001504100000000 ] - [ -0.0000050100000000, -0.0000013300000000, 0.0000130800000000 ] - [ -0.0002585700000000, -0.0000027100000000, 0.0006042200000000 ] - [ 0.0000167700000000, -0.0000112100000000, 0.0002301200000000 ] - [ 0.0002585700000000, 0.0000027100000000, 0.0006042200000000 ] - [ -0.0000167700000000, 0.0000112100000000, 0.0002301200000000 ] - [ 0.0004551300000000, -0.0011325400000000, -0.0019370600000000 ] - [ -0.0004551300000000, 0.0011325400000000, -0.0019370600000000 ] - [ 0.0000164100000000, 0.0000280600000000, -0.0003143000000000 ] - [ -0.0000164100000000, -0.0000280600000000, -0.0003143000000000 ] - [ -0.0000027100000000, 0.0002585700000000, 0.0006042200000000 ] - [ 0.0000027100000000, -0.0002585700000000, 0.0006042200000000 ] - [ -0.0000112100000000, -0.0000167700000000, 0.0002301200000000 ] - [ 0.0000112100000000, 0.0000167700000000, 0.0002301200000000 ] - [ -0.0007275900000000, -0.0002036100000000, 0.0005016800000000 ] - [ 0.0007275900000000, 0.0002036100000000, 0.0005016800000000 ] - [ -0.0000170500000000, 0.0000089400000000, 0.0000138800000000 ] - [ 0.0000170500000000, -0.0000089400000000, 0.0000138800000000 ] - [ 0.0011325400000000, 0.0004551300000000, -0.0019370600000000 ] - [ -0.0000280600000000, 0.0000164100000000, -0.0003143000000000 ] - [ -0.0011325400000000, -0.0004551300000000, -0.0019370600000000 ] - [ 0.0000280600000000, -0.0000164100000000, -0.0003143000000000 ] - [ 0.0002036100000000, -0.0007275900000000, 0.0005016800000000 ] - [ -0.0000089400000000, -0.0000170500000000, 0.0000138800000000 ] - [ -0.0002036100000000, 0.0007275900000000, 0.0005016800000000 ] - [ 0.0000089400000000, 0.0000170500000000, 0.0000138800000000 ] - [ 0.0001311300000000, 0.0001125100000000, -0.0002156600000000 ] - [ -0.0009883600000000, 0.0010419000000000, 0.0014159700000000 ] - [ 0.0001408700000000, 0.0001679800000000, -0.0002745500000000 ] - [ 0.0003307300000000, 0.0001973500000000, -0.0000336700000000 ] - [ 0.0000294700000000, -0.0000092000000000, -0.0001514700000000 ] - [ -0.0001863800000000, 0.0000711000000000, 0.0001156800000000 ] - [ 0.0000380200000000, -0.0000587600000000, -0.0001513200000000 ] - [ 0.0019660000000000, 0.0026963700000000, 0.0013369400000000 ] - [ -0.0000384900000000, 0.0000015600000000, 0.0000410000000000 ] - [ -0.0000340500000000, -0.0000270700000000, 0.0001664000000000 ] - [ -0.0001469800000000, -0.0002592500000000, -0.0000454800000000 ] - [ -0.0000346600000000, -0.0000480100000000, 0.0001737600000000 ] - [ -0.0019660000000000, -0.0026963700000000, 0.0013369400000000 ] - [ -0.0000380200000000, 0.0000587600000000, -0.0001513200000000 ] - [ 0.0001863800000000, -0.0000711000000000, 0.0001156800000000 ] - [ -0.0000294700000000, 0.0000092000000000, -0.0001514700000000 ] - [ 0.0000711000000000, 0.0001863800000000, 0.0001156800000000 ] - [ 0.0026963700000000, -0.0019660000000000, 0.0013369400000000 ] - [ -0.0000092000000000, -0.0000294700000000, -0.0001514700000000 ] - [ -0.0000587600000000, -0.0000380200000000, -0.0001513200000000 ] - [ -0.0001269700000000, -0.0001443500000000, 0.0001499200000000 ] - [ 0.0000206700000000, -0.0001070600000000, 0.0000340900000000 ] - [ -0.0001335200000000, -0.0001292500000000, 0.0002807700000000 ] - [ -0.0001567800000000, -0.0001510400000000, 0.0002444500000000 ] - [ 0.0001567800000000, 0.0001510400000000, 0.0002444500000000 ] - [ 0.0001335200000000, 0.0001292500000000, 0.0002807700000000 ] - [ -0.0000206700000000, 0.0001070600000000, 0.0000340900000000 ] - [ 0.0001269700000000, 0.0001443500000000, 0.0001499200000000 ] - [ 0.0001292500000000, -0.0001335200000000, 0.0002807700000000 ] - [ 0.0001443500000000, -0.0001269700000000, 0.0001499200000000 ] - [ 0.0001510400000000, -0.0001567800000000, 0.0002444500000000 ] - [ 0.0001070600000000, 0.0000206700000000, 0.0000340900000000 ] - [ -0.0003307300000000, -0.0001973500000000, -0.0000336700000000 ] - [ -0.0001408700000000, -0.0001679800000000, -0.0002745500000000 ] - [ 0.0009883600000000, -0.0010419000000000, 0.0014159700000000 ] - [ -0.0001311300000000, -0.0001125100000000, -0.0002156600000000 ] - [ 0.0000346600000000, 0.0000480100000000, 0.0001737600000000 ] - [ 0.0001469800000000, 0.0002592500000000, -0.0000454800000000 ] - [ 0.0000340500000000, 0.0000270700000000, 0.0001664000000000 ] - [ 0.0000384900000000, -0.0000015600000000, 0.0000410000000000 ] - [ 0.0000587600000000, 0.0000380200000000, -0.0001513200000000 ] - [ 0.0000092000000000, 0.0000294700000000, -0.0001514700000000 ] - [ -0.0026963700000000, 0.0019660000000000, 0.0013369400000000 ] - [ -0.0000711000000000, -0.0001863800000000, 0.0001156800000000 ] - [ -0.0000270700000000, 0.0000340500000000, 0.0001664000000000 ] - [ -0.0000480100000000, 0.0000346600000000, 0.0001737600000000 ] - [ 0.0000015600000000, 0.0000384900000000, 0.0000410000000000 ] - [ -0.0002592500000000, 0.0001469800000000, -0.0000454800000000 ] - [ 0.0010419000000000, 0.0009883600000000, 0.0014159700000000 ] - [ 0.0001973500000000, -0.0003307300000000, -0.0000336700000000 ] - [ 0.0001125100000000, -0.0001311300000000, -0.0002156600000000 ] - [ 0.0001679800000000, -0.0001408700000000, -0.0002745500000000 ] - [ -0.0001679800000000, 0.0001408700000000, -0.0002745500000000 ] - [ -0.0001125100000000, 0.0001311300000000, -0.0002156600000000 ] - [ -0.0001973500000000, 0.0003307300000000, -0.0000336700000000 ] - [ -0.0010419000000000, -0.0009883600000000, 0.0014159700000000 ] - [ 0.0002592500000000, -0.0001469800000000, -0.0000454800000000 ] - [ -0.0000015600000000, -0.0000384900000000, 0.0000410000000000 ] - [ 0.0000480100000000, -0.0000346600000000, 0.0001737600000000 ] - [ 0.0000270700000000, -0.0000340500000000, 0.0001664000000000 ] - [ -0.0001070600000000, -0.0000206700000000, 0.0000340900000000 ] - [ -0.0001510400000000, 0.0001567800000000, 0.0002444500000000 ] - [ -0.0001443500000000, 0.0001269700000000, 0.0001499200000000 ] - [ -0.0001292500000000, 0.0001335200000000, 0.0002807700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0146188600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001186700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001186700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001250700000000 ] - [ -0.0000325500000000, -0.0000632900000000, -0.0000543500000000 ] - [ 0.0000632900000000, -0.0000325500000000, -0.0000543500000000 ] - [ -0.0000632900000000, 0.0000325500000000, -0.0000543500000000 ] - [ 0.0000325500000000, 0.0000632900000000, -0.0000543500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004634800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001150600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001150600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001353400000000 ] - [ 0.0000418800000000, -0.0000479600000000, -0.0000212600000000 ] - [ 0.0000479600000000, 0.0000418800000000, -0.0000212600000000 ] - [ -0.0000479600000000, -0.0000418800000000, -0.0000212600000000 ] - [ -0.0000418800000000, 0.0000479600000000, -0.0000212600000000 ] - [ 0.0000076300000000, 0.0000197000000000, 0.0001016100000000 ] - [ -0.0000197000000000, 0.0000076300000000, 0.0001016100000000 ] - [ 0.0000197000000000, -0.0000076300000000, 0.0001016100000000 ] - [ -0.0000076300000000, -0.0000197000000000, 0.0001016100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0049046700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000173000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000173000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000089200000000 ] - [ -0.0001380900000000, 0.0001388300000000, -0.0001511100000000 ] - [ 0.0001380900000000, -0.0001388300000000, -0.0001511100000000 ] - [ -0.0000012600000000, 0.0000052200000000, -0.0000133200000000 ] - [ 0.0000012600000000, -0.0000052200000000, -0.0000133200000000 ] - [ -0.0001388300000000, -0.0001380900000000, -0.0001511100000000 ] - [ -0.0000052200000000, -0.0000012600000000, -0.0000133200000000 ] - [ 0.0001388300000000, 0.0001380900000000, -0.0001511100000000 ] - [ 0.0000052200000000, 0.0000012600000000, -0.0000133200000000 ] - [ 0.0002588000000000, 0.0000051600000000, -0.0001848300000000 ] - [ -0.0000165800000000, 0.0000113600000000, 0.0001924500000000 ] - [ -0.0002588000000000, -0.0000051600000000, -0.0001848300000000 ] - [ 0.0000165800000000, -0.0000113600000000, 0.0001924500000000 ] - [ -0.0004620400000000, 0.0011324900000000, 0.0015152100000000 ] - [ 0.0004620400000000, -0.0011324900000000, 0.0015152100000000 ] - [ -0.0000165600000000, -0.0000278200000000, -0.0001077000000000 ] - [ 0.0000165600000000, 0.0000278200000000, -0.0001077000000000 ] - [ 0.0000051600000000, -0.0002588000000000, -0.0001848300000000 ] - [ -0.0000051600000000, 0.0002588000000000, -0.0001848300000000 ] - [ 0.0000113600000000, 0.0000165800000000, 0.0001924500000000 ] - [ -0.0000113600000000, -0.0000165800000000, 0.0001924500000000 ] - [ 0.0007306800000000, 0.0001974800000000, -0.0004972200000000 ] - [ -0.0007306800000000, -0.0001974800000000, -0.0004972200000000 ] - [ 0.0000171200000000, -0.0000089600000000, -0.0000130900000000 ] - [ -0.0000171200000000, 0.0000089600000000, -0.0000130900000000 ] - [ -0.0011324900000000, -0.0004620400000000, 0.0015152100000000 ] - [ 0.0000278200000000, -0.0000165600000000, -0.0001077000000000 ] - [ 0.0011324900000000, 0.0004620400000000, 0.0015152100000000 ] - [ -0.0000278200000000, 0.0000165600000000, -0.0001077000000000 ] - [ -0.0001974800000000, 0.0007306800000000, -0.0004972200000000 ] - [ 0.0000089600000000, 0.0000171200000000, -0.0000130900000000 ] - [ 0.0001974800000000, -0.0007306800000000, -0.0004972200000000 ] - [ -0.0000089600000000, -0.0000171200000000, -0.0000130900000000 ] - [ 0.0001468500000000, 0.0001657100000000, -0.0003540900000000 ] - [ 0.0012462800000000, -0.0007260800000000, -0.0019657600000000 ] - [ 0.0001370600000000, 0.0001102500000000, -0.0002950200000000 ] - [ -0.0000530000000000, 0.0000810900000000, -0.0005359200000000 ] - [ 0.0000283300000000, -0.0000489600000000, -0.0001695100000000 ] - [ 0.0002431600000000, -0.0001294300000000, -0.0004363600000000 ] - [ 0.0000199600000000, 0.0000005100000000, -0.0001698100000000 ] - [ -0.0019217100000000, -0.0027915900000000, -0.0016585500000000 ] - [ -0.0000203000000000, -0.0000596800000000, 0.0002777200000000 ] - [ -0.0000239000000000, -0.0000310900000000, 0.0001544500000000 ] - [ 0.0000903200000000, 0.0002036900000000, 0.0003674600000000 ] - [ -0.0000231000000000, -0.0000096900000000, 0.0001473300000000 ] - [ 0.0019217100000000, 0.0027915900000000, -0.0016585500000000 ] - [ -0.0000199600000000, -0.0000005100000000, -0.0001698100000000 ] - [ -0.0002431600000000, 0.0001294300000000, -0.0004363600000000 ] - [ -0.0000283300000000, 0.0000489600000000, -0.0001695100000000 ] - [ -0.0001294300000000, -0.0002431600000000, -0.0004363600000000 ] - [ -0.0027915900000000, 0.0019217100000000, -0.0016585500000000 ] - [ -0.0000489600000000, -0.0000283300000000, -0.0001695100000000 ] - [ 0.0000005100000000, -0.0000199600000000, -0.0001698100000000 ] - [ -0.0001516700000000, -0.0001336500000000, 0.0004206700000000 ] - [ -0.0002962400000000, -0.0001707500000000, 0.0005345500000000 ] - [ -0.0001447600000000, -0.0001488800000000, 0.0002889500000000 ] - [ -0.0001213500000000, -0.0001269600000000, 0.0003249400000000 ] - [ 0.0001213500000000, 0.0001269600000000, 0.0003249400000000 ] - [ 0.0001447600000000, 0.0001488800000000, 0.0002889500000000 ] - [ 0.0002962400000000, 0.0001707500000000, 0.0005345500000000 ] - [ 0.0001516700000000, 0.0001336500000000, 0.0004206700000000 ] - [ 0.0001488800000000, -0.0001447600000000, 0.0002889500000000 ] - [ 0.0001336500000000, -0.0001516700000000, 0.0004206700000000 ] - [ 0.0001269600000000, -0.0001213500000000, 0.0003249400000000 ] - [ 0.0001707500000000, -0.0002962400000000, 0.0005345500000000 ] - [ 0.0000530000000000, -0.0000810900000000, -0.0005359200000000 ] - [ -0.0001370600000000, -0.0001102500000000, -0.0002950200000000 ] - [ -0.0012462800000000, 0.0007260800000000, -0.0019657600000000 ] - [ -0.0001468500000000, -0.0001657100000000, -0.0003540900000000 ] - [ 0.0000231000000000, 0.0000096900000000, 0.0001473300000000 ] - [ -0.0000903200000000, -0.0002036900000000, 0.0003674600000000 ] - [ 0.0000239000000000, 0.0000310900000000, 0.0001544500000000 ] - [ 0.0000203000000000, 0.0000596800000000, 0.0002777200000000 ] - [ -0.0000005100000000, 0.0000199600000000, -0.0001698100000000 ] - [ 0.0000489600000000, 0.0000283300000000, -0.0001695100000000 ] - [ 0.0027915900000000, -0.0019217100000000, -0.0016585500000000 ] - [ 0.0001294300000000, 0.0002431600000000, -0.0004363600000000 ] - [ -0.0000310900000000, 0.0000239000000000, 0.0001544500000000 ] - [ -0.0000096900000000, 0.0000231000000000, 0.0001473300000000 ] - [ -0.0000596800000000, 0.0000203000000000, 0.0002777200000000 ] - [ 0.0002036900000000, -0.0000903200000000, 0.0003674600000000 ] - [ -0.0007260800000000, -0.0012462800000000, -0.0019657600000000 ] - [ 0.0000810900000000, 0.0000530000000000, -0.0005359200000000 ] - [ 0.0001657100000000, -0.0001468500000000, -0.0003540900000000 ] - [ 0.0001102500000000, -0.0001370600000000, -0.0002950200000000 ] - [ -0.0001102500000000, 0.0001370600000000, -0.0002950200000000 ] - [ -0.0001657100000000, 0.0001468500000000, -0.0003540900000000 ] - [ -0.0000810900000000, -0.0000530000000000, -0.0005359200000000 ] - [ 0.0007260800000000, 0.0012462800000000, -0.0019657600000000 ] - [ -0.0002036900000000, 0.0000903200000000, 0.0003674600000000 ] - [ 0.0000596800000000, -0.0000203000000000, 0.0002777200000000 ] - [ 0.0000096900000000, -0.0000231000000000, 0.0001473300000000 ] - [ 0.0000310900000000, -0.0000239000000000, 0.0001544500000000 ] - [ -0.0001707500000000, 0.0002962400000000, 0.0005345500000000 ] - [ -0.0001269600000000, 0.0001213500000000, 0.0003249400000000 ] - [ -0.0001336500000000, 0.0001516700000000, 0.0004206700000000 ] - [ -0.0001488800000000, 0.0001447600000000, 0.0002889500000000 ]- atom: 5 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000639900000000, 0.0001244800000000, -0.0001062800000000 ] - [ 0.0000163800000000, -0.0002348400000000, -0.0002021900000000 ] - [ 0.0000161800000000, -0.0002346800000000, -0.0000759100000000 ] - [ 0.0000631700000000, 0.0001249300000000, -0.0001715300000000 ] - [ -0.0121563100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003226800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000083400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000330800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000161800000000, 0.0002346800000000, 0.0000759100000000 ] - [ 0.0000631700000000, -0.0001249300000000, 0.0001715300000000 ] - [ 0.0000639900000000, -0.0001244800000000, 0.0001062800000000 ] - [ 0.0000163800000000, 0.0002348400000000, 0.0002021900000000 ] - [ -0.0012683900000000, -0.0000415000000000, -0.0001292000000000 ] - [ 0.0002786400000000, 0.0000082000000000, -0.0001392100000000 ] - [ -0.0000374300000000, 0.0000510000000000, -0.0001389900000000 ] - [ 0.0000289800000000, -0.0000000500000000, -0.0001390400000000 ] - [ -0.0012683900000000, 0.0000415000000000, 0.0001292000000000 ] - [ 0.0002786400000000, -0.0000082000000000, 0.0001392100000000 ] - [ -0.0000374300000000, -0.0000510000000000, 0.0001389900000000 ] - [ 0.0000289800000000, 0.0000000500000000, 0.0001390400000000 ] - [ 0.0000731500000000, 0.0002632200000000, 0.0000328000000000 ] - [ 0.0000729100000000, -0.0002643700000000, 0.0000331600000000 ] - [ 0.0000731500000000, -0.0002632200000000, -0.0000328000000000 ] - [ 0.0000729100000000, 0.0002643700000000, -0.0000331600000000 ] - [ -0.0003373500000000, 0.0000014200000000, -0.0002512200000000 ] - [ 0.0001104900000000, -0.0000002100000000, 0.0000555200000000 ] - [ -0.0003373500000000, -0.0000014200000000, 0.0002512200000000 ] - [ 0.0001104900000000, 0.0000002100000000, -0.0000555200000000 ] - [ 0.0009237800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0009480800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000161300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000160300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0009061000000000, -0.0009306500000000, -0.0007522800000000 ] - [ 0.0009100900000000, -0.0009264000000000, 0.0011731600000000 ] - [ 0.0000117300000000, -0.0000085100000000, 0.0002021300000000 ] - [ 0.0000113700000000, -0.0000083500000000, 0.0002153900000000 ] - [ -0.0009938200000000, 0.0001397900000000, 0.0002398100000000 ] - [ 0.0002815500000000, -0.0000118000000000, -0.0003098700000000 ] - [ -0.0009879700000000, 0.0001385300000000, -0.0006539600000000 ] - [ 0.0002818800000000, -0.0000109800000000, -0.0001045400000000 ] - [ -0.0009879700000000, -0.0001385300000000, 0.0006539600000000 ] - [ 0.0002818800000000, 0.0000109800000000, 0.0001045400000000 ] - [ -0.0009938200000000, -0.0001397900000000, -0.0002398100000000 ] - [ 0.0002815500000000, 0.0000118000000000, 0.0003098700000000 ] - [ -0.0003369400000000, -0.0000009900000000, 0.0002306700000000 ] - [ 0.0001917400000000, -0.0000002000000000, 0.0000095800000000 ] - [ -0.0003369400000000, 0.0000009900000000, -0.0002306700000000 ] - [ 0.0001917400000000, 0.0000002000000000, -0.0000095800000000 ] - [ 0.0009061000000000, 0.0009306500000000, 0.0007522800000000 ] - [ 0.0009100900000000, 0.0009264000000000, -0.0011731600000000 ] - [ 0.0000117300000000, 0.0000085100000000, -0.0002021300000000 ] - [ 0.0000113700000000, 0.0000083500000000, -0.0002153900000000 ] - [ -0.0000618400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000598600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000289500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000286300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0019005500000000, -0.0013387500000000, -0.0012053800000000 ] - [ -0.0001937300000000, -0.0001246000000000, -0.0004617200000000 ] - [ 0.0001293000000000, 0.0000985700000000, -0.0002529200000000 ] - [ 0.0001250800000000, 0.0001497100000000, -0.0002904900000000 ] - [ 0.0000648300000000, -0.0001938600000000, 0.0001060600000000 ] - [ -0.0002362300000000, -0.0000091900000000, -0.0005974100000000 ] - [ 0.0000245600000000, -0.0000062200000000, -0.0001264100000000 ] - [ 0.0000307000000000, -0.0000464400000000, -0.0001769000000000 ] - [ 0.0000043600000000, 0.0001326800000000, 0.0004241900000000 ] - [ -0.0002960900000000, -0.0000518700000000, -0.0002752100000000 ] - [ -0.0000366800000000, -0.0000547500000000, 0.0001941200000000 ] - [ -0.0000301500000000, -0.0000150000000000, 0.0001438100000000 ] - [ 0.0000043600000000, -0.0001326800000000, -0.0004241900000000 ] - [ -0.0002960900000000, 0.0000518700000000, 0.0002752100000000 ] - [ -0.0000366800000000, 0.0000547500000000, -0.0001941200000000 ] - [ -0.0000301500000000, 0.0000150000000000, -0.0001438100000000 ] - [ 0.0001992400000000, -0.0000385800000000, -0.0004776900000000 ] - [ -0.0001634800000000, -0.0000384400000000, -0.0000534100000000 ] - [ 0.0001538600000000, -0.0001457200000000, 0.0001109200000000 ] - [ -0.0001452800000000, -0.0000297000000000, -0.0001478200000000 ] - [ 0.0014030500000000, -0.0012897600000000, 0.0010692500000000 ] - [ -0.0003848200000000, -0.0002372800000000, 0.0002931400000000 ] - [ 0.0002267100000000, -0.0000601200000000, 0.0002516200000000 ] - [ -0.0002859200000000, -0.0001433000000000, 0.0002803900000000 ] - [ 0.0016847100000000, -0.0009865300000000, -0.0004814700000000 ] - [ -0.0001044800000000, 0.0000421900000000, 0.0002782500000000 ] - [ 0.0005074100000000, 0.0002210000000000, 0.0003200200000000 ] - [ -0.0000053700000000, 0.0001372200000000, 0.0002908700000000 ] - [ 0.0019005500000000, 0.0013387500000000, 0.0012053800000000 ] - [ -0.0001937300000000, 0.0001246000000000, 0.0004617200000000 ] - [ 0.0001293000000000, -0.0000985700000000, 0.0002529200000000 ] - [ 0.0001250800000000, -0.0001497100000000, 0.0002904900000000 ] - [ 0.0015479000000000, -0.0015854500000000, 0.0005806300000000 ] - [ -0.0004741800000000, -0.0004048900000000, -0.0001086900000000 ] - [ -0.0001513700000000, -0.0001821200000000, -0.0003191700000000 ] - [ -0.0001547700000000, -0.0001305800000000, -0.0002813300000000 ] - [ 0.0000648300000000, 0.0001938600000000, -0.0001060600000000 ] - [ -0.0002362300000000, 0.0000091900000000, 0.0005974100000000 ] - [ 0.0000245600000000, 0.0000062200000000, 0.0001264100000000 ] - [ 0.0000307000000000, 0.0000464400000000, 0.0001769000000000 ] - [ 0.0002599900000000, 0.0000218800000000, 0.0001565300000000 ] - [ -0.0001026700000000, 0.0000218200000000, -0.0002675800000000 ] - [ 0.0002151100000000, -0.0000847300000000, -0.0004335400000000 ] - [ -0.0000841000000000, 0.0000314700000000, -0.0001727300000000 ] - [ 0.0001992400000000, 0.0000385800000000, 0.0004776900000000 ] - [ -0.0001634800000000, 0.0000384400000000, 0.0000534100000000 ] - [ 0.0001538600000000, 0.0001457200000000, -0.0001109200000000 ] - [ -0.0001452800000000, 0.0000297000000000, 0.0001478200000000 ] - [ 0.0016847100000000, 0.0009865300000000, 0.0004814700000000 ] - [ -0.0001044800000000, -0.0000421900000000, -0.0002782500000000 ] - [ 0.0005074100000000, -0.0002210000000000, -0.0003200200000000 ] - [ -0.0000053700000000, -0.0001372200000000, -0.0002908700000000 ] - [ 0.0014030500000000, 0.0012897600000000, -0.0010692500000000 ] - [ -0.0003848200000000, 0.0002372800000000, -0.0002931400000000 ] - [ 0.0002267100000000, 0.0000601200000000, -0.0002516200000000 ] - [ -0.0002859200000000, 0.0001433000000000, -0.0002803900000000 ] - [ 0.0002599900000000, -0.0000218800000000, -0.0001565300000000 ] - [ -0.0001026700000000, -0.0000218200000000, 0.0002675800000000 ] - [ 0.0002151100000000, 0.0000847300000000, 0.0004335400000000 ] - [ -0.0000841000000000, -0.0000314700000000, 0.0001727300000000 ] - [ 0.0015479000000000, 0.0015854500000000, -0.0005806300000000 ] - [ -0.0004741800000000, 0.0004048900000000, 0.0001086900000000 ] - [ -0.0001513700000000, 0.0001821200000000, 0.0003191700000000 ] - [ -0.0001547700000000, 0.0001305800000000, 0.0002813300000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000966000000000, 0.0000567000000000, -0.0000849100000000 ] - [ -0.0000567000000000, 0.0000966000000000, -0.0000849100000000 ] - [ 0.0000567000000000, -0.0000966000000000, -0.0000849100000000 ] - [ -0.0000966000000000, -0.0000567000000000, -0.0000849100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0183619300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000950600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000950600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000382400000000 ] - [ -0.0000570800000000, -0.0000964100000000, 0.0001930500000000 ] - [ 0.0000964100000000, -0.0000570800000000, 0.0001930500000000 ] - [ -0.0000964100000000, 0.0000570800000000, 0.0001930500000000 ] - [ 0.0000570800000000, 0.0000964100000000, 0.0001930500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0047656200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001219500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001219500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001303600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0051313000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001563200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001563200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001478000000000 ] - [ 0.0000329500000000, -0.0000330200000000, -0.0001945100000000 ] - [ 0.0000330200000000, 0.0000329500000000, -0.0001945100000000 ] - [ -0.0000330200000000, -0.0000329500000000, -0.0001945100000000 ] - [ -0.0000329500000000, 0.0000330200000000, -0.0001945100000000 ] - [ -0.0003432100000000, 0.0000011200000000, -0.0005162300000000 ] - [ -0.0000212000000000, -0.0000001000000000, -0.0000577900000000 ] - [ 0.0003432100000000, -0.0000011200000000, -0.0005162300000000 ] - [ 0.0000212000000000, 0.0000001000000000, -0.0000577900000000 ] - [ 0.0000011200000000, 0.0003432100000000, -0.0005162300000000 ] - [ -0.0000011200000000, -0.0003432100000000, -0.0005162300000000 ] - [ -0.0000001000000000, 0.0000212000000000, -0.0000577900000000 ] - [ 0.0000001000000000, -0.0000212000000000, -0.0000577900000000 ] - [ -0.0006589800000000, 0.0005082200000000, 0.0008880300000000 ] - [ 0.0006589800000000, -0.0005082200000000, 0.0008880300000000 ] - [ -0.0000571900000000, -0.0000115500000000, 0.0002853700000000 ] - [ 0.0000571900000000, 0.0000115500000000, 0.0002853700000000 ] - [ -0.0005129500000000, 0.0006572300000000, 0.0004702300000000 ] - [ 0.0000113400000000, 0.0000570400000000, -0.0001310400000000 ] - [ 0.0005129500000000, -0.0006572300000000, 0.0004702300000000 ] - [ -0.0000113400000000, -0.0000570400000000, -0.0001310400000000 ] - [ -0.0005082200000000, -0.0006589800000000, 0.0008880300000000 ] - [ 0.0000115500000000, -0.0000571900000000, 0.0002853700000000 ] - [ 0.0005082200000000, 0.0006589800000000, 0.0008880300000000 ] - [ -0.0000115500000000, 0.0000571900000000, 0.0002853700000000 ] - [ 0.0002151400000000, -0.0000013200000000, 0.0007134800000000 ] - [ 0.0000033700000000, 0.0000000100000000, 0.0001455100000000 ] - [ -0.0002151400000000, 0.0000013200000000, 0.0007134800000000 ] - [ -0.0000033700000000, -0.0000000100000000, 0.0001455100000000 ] - [ 0.0006572300000000, 0.0005129500000000, 0.0004702300000000 ] - [ -0.0006572300000000, -0.0005129500000000, 0.0004702300000000 ] - [ 0.0000570400000000, -0.0000113400000000, -0.0001310400000000 ] - [ -0.0000570400000000, 0.0000113400000000, -0.0001310400000000 ] - [ -0.0000013200000000, -0.0002151400000000, 0.0007134800000000 ] - [ 0.0000013200000000, 0.0002151400000000, 0.0007134800000000 ] - [ 0.0000000100000000, -0.0000033700000000, 0.0001455100000000 ] - [ -0.0000000100000000, 0.0000033700000000, 0.0001455100000000 ] - [ -0.0007812600000000, 0.0011492600000000, 0.0005965500000000 ] - [ -0.0000737900000000, -0.0000574000000000, -0.0001862800000000 ] - [ 0.0001935300000000, 0.0001655200000000, -0.0003112100000000 ] - [ 0.0000922300000000, 0.0001370200000000, -0.0002781200000000 ] - [ 0.0002312800000000, -0.0000275800000000, -0.0004625600000000 ] - [ -0.0000722600000000, -0.0000154500000000, -0.0005277900000000 ] - [ 0.0000461900000000, -0.0000371700000000, -0.0002038900000000 ] - [ 0.0000265700000000, -0.0000444400000000, -0.0002005200000000 ] - [ 0.0001734900000000, -0.0000326300000000, -0.0001428300000000 ] - [ -0.0001323700000000, -0.0000459300000000, -0.0002040900000000 ] - [ -0.0000148600000000, -0.0000240800000000, 0.0001174600000000 ] - [ -0.0000346300000000, -0.0000171200000000, 0.0001206600000000 ] - [ -0.0002312800000000, 0.0000275800000000, -0.0004625600000000 ] - [ 0.0000722600000000, 0.0000154500000000, -0.0005277900000000 ] - [ -0.0000461900000000, 0.0000371700000000, -0.0002038900000000 ] - [ -0.0000265700000000, 0.0000444400000000, -0.0002005200000000 ] - [ -0.0000275800000000, -0.0002312800000000, -0.0004625600000000 ] - [ -0.0000371700000000, -0.0000461900000000, -0.0002038900000000 ] - [ -0.0000154500000000, 0.0000722600000000, -0.0005277900000000 ] - [ -0.0000444400000000, -0.0000265700000000, -0.0002005200000000 ] - [ 0.0008826800000000, -0.0010938100000000, 0.0011854300000000 ] - [ -0.0001142800000000, -0.0000863000000000, 0.0002602800000000 ] - [ -0.0003375000000000, -0.0003547000000000, 0.0003844500000000 ] - [ -0.0001430100000000, -0.0001877900000000, 0.0002930700000000 ] - [ -0.0008826800000000, 0.0010938100000000, 0.0011854300000000 ] - [ 0.0001142800000000, 0.0000863000000000, 0.0002602800000000 ] - [ 0.0003375000000000, 0.0003547000000000, 0.0003844500000000 ] - [ 0.0001430100000000, 0.0001877900000000, 0.0002930700000000 ] - [ 0.0010938100000000, 0.0008826800000000, 0.0011854300000000 ] - [ 0.0003547000000000, -0.0003375000000000, 0.0003844500000000 ] - [ 0.0000863000000000, -0.0001142800000000, 0.0002602800000000 ] - [ 0.0001877900000000, -0.0001430100000000, 0.0002930700000000 ] - [ 0.0007812600000000, -0.0011492600000000, 0.0005965500000000 ] - [ 0.0000737900000000, 0.0000574000000000, -0.0001862800000000 ] - [ -0.0001935300000000, -0.0001655200000000, -0.0003112100000000 ] - [ -0.0000922300000000, -0.0001370200000000, -0.0002781200000000 ] - [ -0.0001734900000000, 0.0000326300000000, -0.0001428300000000 ] - [ 0.0001323700000000, 0.0000459300000000, -0.0002040900000000 ] - [ 0.0000148600000000, 0.0000240800000000, 0.0001174600000000 ] - [ 0.0000346300000000, 0.0000171200000000, 0.0001206600000000 ] - [ 0.0000275800000000, 0.0002312800000000, -0.0004625600000000 ] - [ 0.0000371700000000, 0.0000461900000000, -0.0002038900000000 ] - [ 0.0000154500000000, -0.0000722600000000, -0.0005277900000000 ] - [ 0.0000444400000000, 0.0000265700000000, -0.0002005200000000 ] - [ -0.0000326300000000, -0.0001734900000000, -0.0001428300000000 ] - [ -0.0000240800000000, 0.0000148600000000, 0.0001174600000000 ] - [ -0.0000459300000000, 0.0001323700000000, -0.0002040900000000 ] - [ -0.0000171200000000, 0.0000346300000000, 0.0001206600000000 ] - [ 0.0011492600000000, 0.0007812600000000, 0.0005965500000000 ] - [ 0.0001655200000000, -0.0001935300000000, -0.0003112100000000 ] - [ -0.0000574000000000, 0.0000737900000000, -0.0001862800000000 ] - [ 0.0001370200000000, -0.0000922300000000, -0.0002781200000000 ] - [ -0.0011492600000000, -0.0007812600000000, 0.0005965500000000 ] - [ -0.0001655200000000, 0.0001935300000000, -0.0003112100000000 ] - [ 0.0000574000000000, -0.0000737900000000, -0.0001862800000000 ] - [ -0.0001370200000000, 0.0000922300000000, -0.0002781200000000 ] - [ 0.0000326300000000, 0.0001734900000000, -0.0001428300000000 ] - [ 0.0000240800000000, -0.0000148600000000, 0.0001174600000000 ] - [ 0.0000459300000000, -0.0001323700000000, -0.0002040900000000 ] - [ 0.0000171200000000, -0.0000346300000000, 0.0001206600000000 ] - [ -0.0010938100000000, -0.0008826800000000, 0.0011854300000000 ] - [ -0.0003547000000000, 0.0003375000000000, 0.0003844500000000 ] - [ -0.0000863000000000, 0.0001142800000000, 0.0002602800000000 ] - [ -0.0001877900000000, 0.0001430100000000, 0.0002930700000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002710500000000, 0.0001782500000000, -0.0000006500000000 ] - [ 0.0002713600000000, 0.0001775500000000, -0.0002770900000000 ] - [ 0.0000079600000000, -0.0000188000000000, -0.0001380300000000 ] - [ 0.0000079300000000, -0.0000189700000000, -0.0001400100000000 ] - [ -0.0003383300000000, 0.0000021400000000, -0.0003433300000000 ] - [ 0.0001095800000000, -0.0000000700000000, -0.0000211900000000 ] - [ -0.0003383300000000, -0.0000021400000000, 0.0003433300000000 ] - [ 0.0001095800000000, 0.0000000700000000, 0.0000211900000000 ] - [ 0.0002710500000000, -0.0001782500000000, 0.0000006500000000 ] - [ 0.0002713600000000, -0.0001775500000000, 0.0002770900000000 ] - [ 0.0000079600000000, 0.0000188000000000, 0.0001380300000000 ] - [ 0.0000079300000000, 0.0000189700000000, 0.0001400100000000 ] - [ -0.0003608300000000, -0.0003072900000000, -0.0000009600000000 ] - [ 0.0001182400000000, 0.0000157200000000, -0.0001338200000000 ] - [ -0.0003611800000000, -0.0003076300000000, -0.0002774700000000 ] - [ 0.0001182600000000, 0.0000159000000000, -0.0001442000000000 ] - [ -0.0003611800000000, 0.0003076300000000, 0.0002774700000000 ] - [ 0.0001182600000000, -0.0000159000000000, 0.0001442000000000 ] - [ -0.0003608300000000, 0.0003072900000000, 0.0000009600000000 ] - [ 0.0001182400000000, -0.0000157200000000, 0.0001338200000000 ] - [ 0.0009239000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0009469300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000151800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000152500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0088511200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001432000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000949000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001357500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000327300000000, -0.0000071800000000, -0.0000559400000000 ] - [ 0.0000327200000000, 0.0000067800000000, -0.0000556600000000 ] - [ 0.0000327300000000, 0.0000071800000000, 0.0000559400000000 ] - [ 0.0000327200000000, -0.0000067800000000, 0.0000556600000000 ] - [ 0.0001528700000000, -0.0000976600000000, 0.0002683600000000 ] - [ 0.0005204800000000, 0.0004755200000000, 0.0001807800000000 ] - [ 0.0005198600000000, 0.0004770300000000, 0.0002361000000000 ] - [ 0.0001544700000000, -0.0000992900000000, 0.0001523200000000 ] - [ -0.0046981500000000, 0.0039881200000000, -0.0002082600000000 ] - [ 0.0002247700000000, -0.0000208000000000, -0.0002098800000000 ] - [ -0.0002156900000000, -0.0000441600000000, -0.0002125200000000 ] - [ 0.0001777700000000, -0.0000460200000000, -0.0002100300000000 ] - [ -0.0046981500000000, -0.0039881200000000, 0.0002082600000000 ] - [ 0.0002247700000000, 0.0000208000000000, 0.0002098800000000 ] - [ -0.0002156900000000, 0.0000441600000000, 0.0002125200000000 ] - [ 0.0001777700000000, 0.0000460200000000, 0.0002100300000000 ] - [ -0.0004073200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001531700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002136800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001283500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005198600000000, -0.0004770300000000, -0.0002361000000000 ] - [ 0.0001544700000000, 0.0000992900000000, -0.0001523200000000 ] - [ 0.0001528700000000, 0.0000976600000000, -0.0002683600000000 ] - [ 0.0005204800000000, -0.0004755200000000, -0.0001807800000000 ] - [ 0.0002212800000000, -0.0002838400000000, 0.0001891300000000 ] - [ 0.0002206600000000, 0.0002838900000000, 0.0001897800000000 ] - [ 0.0002212800000000, 0.0002838400000000, -0.0001891300000000 ] - [ 0.0002206600000000, -0.0002838900000000, -0.0001897800000000 ] - [ -0.0000557400000000, -0.0001381500000000, -0.0000669000000000 ] - [ -0.0000600300000000, 0.0002280100000000, -0.0002519700000000 ] - [ 0.0000518000000000, 0.0003977600000000, -0.0003555200000000 ] - [ 0.0000725800000000, 0.0001077800000000, -0.0002683900000000 ] - [ 0.0000200800000000, -0.0001314800000000, -0.0003384100000000 ] - [ -0.0001188800000000, 0.0001124600000000, -0.0002095600000000 ] - [ 0.0000241300000000, 0.0000408000000000, -0.0004385500000000 ] - [ -0.0000603700000000, -0.0001378900000000, 0.0000447700000000 ] - [ -0.0000404500000000, 0.0000722600000000, -0.0000162700000000 ] - [ -0.0001799700000000, -0.0001733200000000, 0.0001115700000000 ] - [ -0.0000373200000000, -0.0001012100000000, -0.0001166300000000 ] - [ -0.0001208700000000, 0.0000771700000000, 0.0003662100000000 ] - [ -0.0000373200000000, 0.0001012100000000, 0.0001166300000000 ] - [ -0.0001208700000000, -0.0000771700000000, -0.0003662100000000 ] - [ -0.0000404500000000, -0.0000722600000000, 0.0000162700000000 ] - [ -0.0001799700000000, 0.0001733200000000, -0.0001115700000000 ] - [ 0.0003269200000000, -0.0004299600000000, 0.0002041400000000 ] - [ -0.0001409900000000, -0.0000469800000000, -0.0001295000000000 ] - [ 0.0000675400000000, 0.0000110000000000, -0.0001891000000000 ] - [ -0.0001135100000000, -0.0000295000000000, -0.0001313800000000 ] - [ 0.0037896100000000, 0.0031908700000000, 0.0016442900000000 ] - [ -0.0003312800000000, -0.0001826400000000, 0.0002453600000000 ] - [ 0.0000141700000000, -0.0001276900000000, 0.0003192400000000 ] - [ -0.0002790500000000, -0.0001963200000000, 0.0002442900000000 ] - [ 0.0002941700000000, 0.0001521000000000, 0.0002518900000000 ] - [ 0.0000006900000000, 0.0000833900000000, 0.0003264200000000 ] - [ 0.0040172800000000, 0.0033675000000000, -0.0009434700000000 ] - [ -0.0000509800000000, 0.0000974000000000, 0.0003254500000000 ] - [ 0.0000518000000000, -0.0003977600000000, 0.0003555200000000 ] - [ 0.0000725800000000, -0.0001077800000000, 0.0002683900000000 ] - [ -0.0000557400000000, 0.0001381500000000, 0.0000669000000000 ] - [ -0.0000600300000000, -0.0002280100000000, 0.0002519700000000 ] - [ -0.0002276900000000, 0.0001176000000000, -0.0002162000000000 ] - [ -0.0002065800000000, -0.0001713900000000, -0.0003022800000000 ] - [ -0.0003332600000000, -0.0004142200000000, -0.0005012800000000 ] - [ -0.0003396800000000, -0.0000521600000000, -0.0003194100000000 ] - [ 0.0000241300000000, -0.0000408000000000, 0.0004385500000000 ] - [ -0.0000603700000000, 0.0001378900000000, -0.0000447700000000 ] - [ 0.0000200800000000, 0.0001314800000000, 0.0003384100000000 ] - [ -0.0001188800000000, -0.0001124600000000, 0.0002095600000000 ] - [ 0.0001286100000000, 0.0000711300000000, -0.0001313200000000 ] - [ -0.0000535400000000, 0.0000305700000000, -0.0001893000000000 ] - [ 0.0003883400000000, -0.0003690000000000, -0.0005254400000000 ] - [ -0.0000808700000000, 0.0000137900000000, -0.0001912300000000 ] - [ 0.0000675400000000, -0.0000110000000000, 0.0001891000000000 ] - [ -0.0001135100000000, 0.0000295000000000, 0.0001313800000000 ] - [ 0.0003269200000000, 0.0004299600000000, -0.0002041400000000 ] - [ -0.0001409900000000, 0.0000469800000000, 0.0001295000000000 ] - [ 0.0040172800000000, -0.0033675000000000, 0.0009434700000000 ] - [ -0.0000509800000000, -0.0000974000000000, -0.0003254500000000 ] - [ 0.0002941700000000, -0.0001521000000000, -0.0002518900000000 ] - [ 0.0000006900000000, -0.0000833900000000, -0.0003264200000000 ] - [ 0.0000141700000000, 0.0001276900000000, -0.0003192400000000 ] - [ -0.0002790500000000, 0.0001963200000000, -0.0002442900000000 ] - [ 0.0037896100000000, -0.0031908700000000, -0.0016442900000000 ] - [ -0.0003312800000000, 0.0001826400000000, -0.0002453600000000 ] - [ 0.0003883400000000, 0.0003690000000000, 0.0005254400000000 ] - [ -0.0000808700000000, -0.0000137900000000, 0.0001912300000000 ] - [ 0.0001286100000000, -0.0000711300000000, 0.0001313200000000 ] - [ -0.0000535400000000, -0.0000305700000000, 0.0001893000000000 ] - [ -0.0003332600000000, 0.0004142200000000, 0.0005012800000000 ] - [ -0.0003396800000000, 0.0000521600000000, 0.0003194100000000 ] - [ -0.0002276900000000, -0.0001176000000000, 0.0002162000000000 ] - [ -0.0002065800000000, 0.0001713900000000, 0.0003022800000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0003679500000000, 0.0002160200000000, 0.0000115300000000 ] - [ -0.0003679500000000, -0.0002160200000000, 0.0000115300000000 ] - [ -0.0000096600000000, -0.0000646400000000, -0.0001262200000000 ] - [ 0.0000096600000000, 0.0000646400000000, -0.0001262200000000 ] - [ -0.0002513800000000, 0.0000009100000000, -0.0005164300000000 ] - [ 0.0000557100000000, -0.0000000500000000, -0.0000588800000000 ] - [ 0.0002513800000000, -0.0000009100000000, -0.0005164300000000 ] - [ -0.0000557100000000, 0.0000000500000000, -0.0000588800000000 ] - [ -0.0003665800000000, 0.0002142500000000, 0.0002889500000000 ] - [ 0.0003665800000000, -0.0002142500000000, 0.0002889500000000 ] - [ 0.0000096900000000, -0.0000644300000000, 0.0001517100000000 ] - [ -0.0000096900000000, 0.0000644300000000, 0.0001517100000000 ] - [ -0.0002160200000000, -0.0003679500000000, 0.0000115300000000 ] - [ 0.0000646400000000, 0.0000096600000000, -0.0001262200000000 ] - [ 0.0002160200000000, 0.0003679500000000, 0.0000115300000000 ] - [ -0.0000646400000000, -0.0000096600000000, -0.0001262200000000 ] - [ -0.0002142500000000, 0.0003665800000000, 0.0002889500000000 ] - [ 0.0000644300000000, -0.0000096900000000, 0.0001517100000000 ] - [ 0.0002142500000000, -0.0003665800000000, 0.0002889500000000 ] - [ -0.0000644300000000, 0.0000096900000000, 0.0001517100000000 ] - [ -0.0000009100000000, 0.0002513800000000, -0.0005164300000000 ] - [ 0.0000009100000000, -0.0002513800000000, -0.0005164300000000 ] - [ 0.0000000500000000, -0.0000557100000000, -0.0000588800000000 ] - [ -0.0000000500000000, 0.0000557100000000, -0.0000588800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0379116800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000070900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000070900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000864200000000 ] - [ -0.0000556000000000, 0.0000556000000000, -0.0001192900000000 ] - [ -0.0000554100000000, -0.0000554100000000, -0.0001180700000000 ] - [ 0.0000554100000000, 0.0000554100000000, -0.0001180700000000 ] - [ 0.0000556000000000, -0.0000556000000000, -0.0001192900000000 ] - [ -0.0001305000000000, 0.0001305000000000, 0.0005431000000000 ] - [ 0.0004082100000000, 0.0004082100000000, 0.0001850600000000 ] - [ -0.0004082100000000, -0.0004082100000000, 0.0001850600000000 ] - [ 0.0001305000000000, -0.0001305000000000, 0.0005431000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0092001300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002353700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002353700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001134000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0097760400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001811600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001811600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003037000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013278200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001848900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001848900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000756200000000 ] - [ 0.0004086200000000, -0.0004086200000000, -0.0002314100000000 ] - [ -0.0001295100000000, -0.0001295100000000, 0.0001248700000000 ] - [ 0.0001295100000000, 0.0001295100000000, 0.0001248700000000 ] - [ -0.0004086200000000, 0.0004086200000000, -0.0002314100000000 ] - [ 0.0001893800000000, -0.0001893800000000, 0.0003879900000000 ] - [ 0.0001895100000000, 0.0001895100000000, 0.0003856800000000 ] - [ -0.0001895100000000, -0.0001895100000000, 0.0003856800000000 ] - [ -0.0001893800000000, 0.0001893800000000, 0.0003879900000000 ] - [ 0.0003583700000000, 0.0003583700000000, -0.0004258500000000 ] - [ -0.0000522600000000, 0.0002359300000000, -0.0002148700000000 ] - [ 0.0002359300000000, -0.0000522600000000, -0.0002148700000000 ] - [ 0.0000992500000000, 0.0000992500000000, -0.0003064300000000 ] - [ 0.0000369900000000, -0.0001009500000000, -0.0003663300000000 ] - [ -0.0000825400000000, 0.0000825400000000, -0.0002143000000000 ] - [ 0.0001059500000000, -0.0001059500000000, -0.0000189400000000 ] - [ 0.0001009500000000, -0.0000369900000000, -0.0003663300000000 ] - [ -0.0000243800000000, 0.0000389500000000, -0.0000456300000000 ] - [ -0.0001435600000000, -0.0001435600000000, 0.0001072000000000 ] - [ 0.0000446000000000, 0.0000446000000000, 0.0003052700000000 ] - [ 0.0000389500000000, -0.0000243800000000, -0.0000456300000000 ] - [ -0.0001059500000000, 0.0001059500000000, -0.0000189400000000 ] - [ -0.0001009500000000, 0.0000369900000000, -0.0003663300000000 ] - [ -0.0000369900000000, 0.0001009500000000, -0.0003663300000000 ] - [ 0.0000825400000000, -0.0000825400000000, -0.0002143000000000 ] - [ -0.0003968600000000, -0.0003968600000000, -0.0008676500000000 ] - [ -0.0000670200000000, -0.0000331400000000, -0.0001912300000000 ] - [ -0.0000331400000000, -0.0000670200000000, -0.0001912300000000 ] - [ -0.0000263100000000, -0.0000263100000000, -0.0002025100000000 ] - [ 0.0067747900000000, 0.0067747900000000, 0.0055053700000000 ] - [ -0.0001519500000000, -0.0001749100000000, 0.0002688600000000 ] - [ -0.0001749100000000, -0.0001519500000000, 0.0002688600000000 ] - [ -0.0001147400000000, -0.0001147400000000, 0.0003219800000000 ] - [ 0.0001749100000000, 0.0001519500000000, 0.0002688600000000 ] - [ 0.0001147400000000, 0.0001147400000000, 0.0003219800000000 ] - [ -0.0067747900000000, -0.0067747900000000, 0.0055053700000000 ] - [ 0.0001519500000000, 0.0001749100000000, 0.0002688600000000 ] - [ 0.0000445700000000, -0.0003313700000000, 0.0003566900000000 ] - [ 0.0001805100000000, -0.0001805100000000, 0.0002644600000000 ] - [ -0.0000772300000000, 0.0000772300000000, 0.0001466400000000 ] - [ 0.0003313700000000, -0.0000445700000000, 0.0003566900000000 ] - [ -0.0002359300000000, 0.0000522600000000, -0.0002148700000000 ] - [ -0.0000992500000000, -0.0000992500000000, -0.0003064300000000 ] - [ -0.0003583700000000, -0.0003583700000000, -0.0004258500000000 ] - [ 0.0000522600000000, -0.0002359300000000, -0.0002148700000000 ] - [ -0.0000446000000000, -0.0000446000000000, 0.0003052700000000 ] - [ -0.0000389500000000, 0.0000243800000000, -0.0000456300000000 ] - [ 0.0000243800000000, -0.0000389500000000, -0.0000456300000000 ] - [ 0.0001435600000000, 0.0001435600000000, 0.0001072000000000 ] - [ 0.0000331400000000, 0.0000670200000000, -0.0001912300000000 ] - [ 0.0000263100000000, 0.0000263100000000, -0.0002025100000000 ] - [ 0.0003968600000000, 0.0003968600000000, -0.0008676500000000 ] - [ 0.0000670200000000, 0.0000331400000000, -0.0001912300000000 ] - [ -0.0000281800000000, -0.0000063100000000, 0.0001291700000000 ] - [ -0.0000346500000000, 0.0000346500000000, 0.0001183200000000 ] - [ 0.0003406600000000, -0.0003406600000000, -0.0005511700000000 ] - [ 0.0000063100000000, 0.0000281800000000, 0.0001291700000000 ] - [ 0.0067557400000000, -0.0067557400000000, 0.0047297800000000 ] - [ 0.0001281800000000, -0.0001051100000000, -0.0003026100000000 ] - [ 0.0001051100000000, -0.0001281800000000, -0.0003026100000000 ] - [ 0.0001652400000000, -0.0001652400000000, -0.0002489700000000 ] - [ -0.0001051100000000, 0.0001281800000000, -0.0003026100000000 ] - [ -0.0001652400000000, 0.0001652400000000, -0.0002489700000000 ] - [ -0.0067557400000000, 0.0067557400000000, 0.0047297800000000 ] - [ -0.0001281800000000, 0.0001051100000000, -0.0003026100000000 ] - [ -0.0003406600000000, 0.0003406600000000, -0.0005511700000000 ] - [ -0.0000063100000000, -0.0000281800000000, 0.0001291700000000 ] - [ 0.0000281800000000, 0.0000063100000000, 0.0001291700000000 ] - [ 0.0000346500000000, -0.0000346500000000, 0.0001183200000000 ] - [ 0.0000772300000000, -0.0000772300000000, 0.0001466400000000 ] - [ -0.0003313700000000, 0.0000445700000000, 0.0003566900000000 ] - [ -0.0000445700000000, 0.0003313700000000, 0.0003566900000000 ] - [ -0.0001805100000000, 0.0001805100000000, 0.0002644600000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003198400000000, 0.0000516700000000, -0.0003969500000000 ] - [ 0.0002386300000000, -0.0000246000000000, -0.0001213700000000 ] - [ -0.0003200600000000, 0.0000509600000000, 0.0001201500000000 ] - [ 0.0002386900000000, -0.0000246300000000, -0.0001545500000000 ] - [ 0.0009093100000000, 0.0001368100000000, -0.0006594000000000 ] - [ 0.0009076800000000, 0.0001413700000000, 0.0006567500000000 ] - [ 0.0000119000000000, -0.0000108500000000, -0.0000572500000000 ] - [ 0.0000123400000000, -0.0000116400000000, 0.0000568100000000 ] - [ -0.0013750500000000, -0.0000387100000000, 0.0012715300000000 ] - [ 0.0003113900000000, 0.0000147500000000, 0.0001103100000000 ] - [ -0.0013738200000000, -0.0000516200000000, -0.0009936000000000 ] - [ 0.0003119200000000, 0.0000143100000000, 0.0001661100000000 ] - [ -0.0000473700000000, -0.0000238400000000, -0.0001345800000000 ] - [ -0.0000467200000000, -0.0000237200000000, -0.0001425400000000 ] - [ 0.0000300900000000, -0.0000147200000000, -0.0001267400000000 ] - [ 0.0000300900000000, -0.0000148200000000, -0.0001492700000000 ] - [ 0.0036909800000000, 0.0000332800000000, 0.0006021200000000 ] - [ 0.0036413800000000, 0.0000317500000000, -0.0003149800000000 ] - [ -0.0000151300000000, -0.0000031000000000, 0.0001546100000000 ] - [ -0.0000144900000000, -0.0000037100000000, 0.0001217100000000 ] - [ -0.0009886800000000, -0.0009293700000000, -0.0005117100000000 ] - [ 0.0002821100000000, -0.0000082600000000, 0.0000111200000000 ] - [ -0.0009925000000000, -0.0009274800000000, 0.0005096400000000 ] - [ 0.0002828600000000, -0.0000086900000000, -0.0000117300000000 ] - [ 0.0001546500000000, -0.0000979200000000, -0.0001300200000000 ] - [ 0.0005186100000000, 0.0004741800000000, 0.0004061400000000 ] - [ 0.0005244500000000, 0.0004783900000000, -0.0004103300000000 ] - [ 0.0001555300000000, -0.0000986700000000, 0.0001295400000000 ] - [ -0.0046966700000000, 0.0039875500000000, 0.0000084800000000 ] - [ 0.0002265400000000, -0.0000445800000000, -0.0000003900000000 ] - [ -0.0002150100000000, -0.0000207800000000, 0.0000000100000000 ] - [ 0.0001792300000000, -0.0000457900000000, 0.0000001100000000 ] - [ -0.1054016600000000, 0.0376384400000000, 0.0005254100000000 ] - [ 0.0007712000000000, -0.0001023200000000, 0.0002128000000000 ] - [ -0.0004399100000000, -0.0001026800000000, 0.0002123800000000 ] - [ 0.0005782700000000, 0.0000762800000000, 0.0002127100000000 ] - [ 0.0003290900000000, -0.0003852400000000, -0.0001371900000000 ] - [ 0.0002327500000000, 0.0004728200000000, -0.0006086900000000 ] - [ 0.0002286300000000, 0.0004685100000000, 0.0001787700000000 ] - [ 0.0003310700000000, -0.0003873700000000, -0.0002848500000000 ] - [ 0.0010221600000000, -0.0004789500000000, 0.0000676600000000 ] - [ 0.0010187900000000, 0.0004767500000000, -0.0006916300000000 ] - [ 0.0010269000000000, 0.0004821000000000, 0.0011352100000000 ] - [ 0.0010237400000000, -0.0004801900000000, 0.0003483600000000 ] - [ 0.0004931500000000, -0.0003581800000000, 0.0007100000000000 ] - [ 0.0005595300000000, 0.0003812400000000, -0.0003449900000000 ] - [ 0.0005522900000000, 0.0003738300000000, 0.0003470000000000 ] - [ 0.0004898000000000, -0.0003572100000000, -0.0007038900000000 ] - [ 0.0000843800000000, 0.0000002900000000, -0.0002168400000000 ] - [ 0.0004328400000000, 0.0000848000000000, -0.0002122200000000 ] - [ -0.0006162800000000, -0.0000843900000000, -0.0002115300000000 ] - [ 0.0003873300000000, -0.0000002200000000, -0.0002125000000000 ] - [ -0.0113447900000000, -0.0102981800000000, -0.0000327900000000 ] - [ 0.0004046300000000, 0.0002027500000000, 0.0000011600000000 ] - [ -0.0003938900000000, 0.0000295300000000, 0.0000001700000000 ] - [ 0.0003624100000000, 0.0000379400000000, 0.0000005900000000 ] - [ -0.0002268400000000, 0.0000258100000000, -0.0003199100000000 ] - [ 0.0009828500000000, -0.0002087000000000, -0.0003374000000000 ] - [ -0.0001087500000000, 0.0000746400000000, -0.0003225300000000 ] - [ 0.0004509800000000, 0.0003502400000000, -0.0002670200000000 ] - [ -0.0001790200000000, -0.0000270500000000, -0.0002506400000000 ] - [ 0.0013998000000000, 0.0009722200000000, -0.0003880100000000 ] - [ -0.0001629500000000, -0.0000286900000000, -0.0002326600000000 ] - [ 0.0002455000000000, -0.0000477000000000, -0.0000755300000000 ] - [ 0.0210773900000000, 0.0151480700000000, 0.0139498300000000 ] - [ -0.0004575500000000, -0.0000843500000000, 0.0001314200000000 ] - [ 0.0001908200000000, 0.0000061000000000, 0.0002465100000000 ] - [ -0.0002553000000000, -0.0000535400000000, 0.0000531300000000 ] - [ 0.0013486100000000, 0.0010207700000000, 0.0000800000000000 ] - [ -0.0002339700000000, 0.0000280800000000, -0.0000685500000000 ] - [ 0.0001907800000000, 0.0000071100000000, -0.0002436300000000 ] - [ -0.0002178900000000, 0.0000261800000000, -0.0000865200000000 ] - [ -0.0003012700000000, 0.0000541600000000, -0.0002062200000000 ] - [ -0.0002657900000000, -0.0004265100000000, 0.0000538100000000 ] - [ -0.0001669600000000, -0.0001714000000000, -0.0001376700000000 ] - [ -0.0000956700000000, 0.0002590900000000, -0.0000728300000000 ] - [ -0.0004315500000000, 0.0000065000000000, 0.0003570500000000 ] - [ -0.0012196200000000, -0.0015042700000000, 0.0002859800000000 ] - [ -0.0008110700000000, -0.0006653100000000, 0.0000689500000000 ] - [ -0.0004695300000000, 0.0005052700000000, 0.0003454400000000 ] - [ -0.0009644400000000, -0.0012560800000000, 0.0002769100000000 ] - [ -0.0001587900000000, 0.0002797400000000, 0.0002102000000000 ] - [ -0.0001945800000000, 0.0007783400000000, 0.0002218200000000 ] - [ -0.0005307600000000, -0.0003858500000000, 0.0004926600000000 ] - [ -0.0004204500000000, -0.0000675500000000, 0.0003248900000000 ] - [ 0.0355100300000000, -0.0294910400000000, 0.0262611800000000 ] - [ -0.0002336000000000, -0.0000784000000000, 0.0003544400000000 ] - [ 0.0004892100000000, -0.0001204000000000, 0.0002239800000000 ] - [ 0.0007076400000000, -0.0004839500000000, -0.0002204400000000 ] - [ -0.0005013400000000, -0.0002492000000000, -0.0002459700000000 ] - [ 0.0001761600000000, 0.0000752300000000, -0.0002989300000000 ] - [ -0.0003836100000000, -0.0002001700000000, -0.0002429700000000 ] - [ -0.0004040800000000, -0.0000295400000000, 0.0001861100000000 ] - [ 0.0209622500000000, 0.0148972900000000, -0.0132117100000000 ] - [ -0.0002005200000000, 0.0000015300000000, 0.0002661300000000 ] - [ 0.0002451700000000, 0.0000609500000000, 0.0000723500000000 ] - [ -0.0002090500000000, -0.0003700700000000, -0.0003706300000000 ] - [ -0.0002484700000000, 0.0001082600000000, -0.0001138800000000 ] - [ -0.0000411900000000, 0.0003120300000000, -0.0002475600000000 ] - [ -0.0001136600000000, -0.0001177900000000, -0.0001811300000000 ] - [ -0.0001711000000000, -0.0001854700000000, -0.0001078700000000 ] - [ -0.0002076600000000, 0.0001277300000000, -0.0000555600000000 ] - [ -0.0004096700000000, 0.0003017500000000, -0.0000275800000000 ] - [ -0.0002599700000000, -0.0003083800000000, 0.0004150300000000 ] - [ -0.0001101800000000, 0.0001339800000000, -0.0001954500000000 ] - [ -0.0001338000000000, -0.0001713000000000, -0.0003475100000000 ] - [ 0.0003507600000000, -0.0004188200000000, -0.0002608000000000 ] - [ -0.0000255000000000, -0.0000083900000000, -0.0003059000000000 ] - [ -0.0004064800000000, 0.0001028900000000, -0.0002142400000000 ] - [ -0.0003857100000000, 0.0004091300000000, -0.0003678900000000 ] - [ -0.0002994500000000, 0.0002658500000000, -0.0002602900000000 ] - [ 0.0000755600000000, -0.0001448400000000, -0.0003001100000000 ] - [ -0.0001584300000000, 0.0000781500000000, 0.0003699500000000 ] - [ -0.0001181200000000, -0.0002409800000000, 0.0004217700000000 ] - [ -0.0002033300000000, -0.0003628000000000, -0.0001007800000000 ] - [ -0.0003543600000000, 0.0002469400000000, 0.0003464700000000 ] - [ 0.0356507300000000, -0.0299919900000000, -0.0264285900000000 ] - [ -0.0006939700000000, 0.0002076700000000, 0.0002412100000000 ] - [ 0.0002146800000000, 0.0001542800000000, 0.0003413000000000 ] - [ -0.0005084000000000, 0.0001966700000000, 0.0002115700000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000218400000000, -0.0002640400000000, 0.0002537300000000 ] - [ -0.0000979300000000, 0.0000195400000000, -0.0001213900000000 ] - [ 0.0000218400000000, 0.0002640400000000, 0.0002537300000000 ] - [ 0.0000979300000000, -0.0000195400000000, -0.0001213900000000 ] - [ -0.0009604900000000, -0.0004484200000000, 0.0006774700000000 ] - [ 0.0009604900000000, 0.0004484200000000, 0.0006774700000000 ] - [ -0.0000061300000000, 0.0001019100000000, 0.0000759600000000 ] - [ 0.0000061300000000, -0.0001019100000000, 0.0000759600000000 ] - [ 0.0010884600000000, -0.0007185500000000, -0.0015876200000000 ] - [ -0.0001206100000000, -0.0000094000000000, 0.0000347600000000 ] - [ -0.0010884600000000, 0.0007185500000000, -0.0015876200000000 ] - [ 0.0001206100000000, 0.0000094000000000, 0.0000347600000000 ] - [ 0.0002640400000000, 0.0000218400000000, 0.0002537300000000 ] - [ -0.0002640400000000, -0.0000218400000000, 0.0002537300000000 ] - [ -0.0000195400000000, 0.0000979300000000, -0.0001213900000000 ] - [ 0.0000195400000000, -0.0000979300000000, -0.0001213900000000 ] - [ 0.0007185500000000, -0.0010884600000000, -0.0015876200000000 ] - [ -0.0007185500000000, 0.0010884600000000, -0.0015876200000000 ] - [ 0.0000094000000000, 0.0001206100000000, 0.0000347600000000 ] - [ -0.0000094000000000, -0.0001206100000000, 0.0000347600000000 ] - [ 0.0004484200000000, 0.0009604900000000, 0.0006774700000000 ] - [ -0.0001019100000000, 0.0000061300000000, 0.0000759600000000 ] - [ -0.0004484200000000, -0.0009604900000000, 0.0006774700000000 ] - [ 0.0001019100000000, -0.0000061300000000, 0.0000759600000000 ] - [ 0.0000584300000000, -0.0000584300000000, 0.0003337300000000 ] - [ -0.0000284400000000, -0.0000284400000000, -0.0000225900000000 ] - [ 0.0000284400000000, 0.0000284400000000, -0.0000225900000000 ] - [ -0.0000584300000000, 0.0000584300000000, 0.0003337300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0094217100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000274300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000274300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000941200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1279292100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000037700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000037700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001403700000000 ] - [ 0.0000745500000000, -0.0000745500000000, -0.0002735400000000 ] - [ -0.0003923900000000, -0.0003923900000000, 0.0006820300000000 ] - [ 0.0003923900000000, 0.0003923900000000, 0.0006820300000000 ] - [ -0.0000745500000000, 0.0000745500000000, -0.0002735400000000 ] - [ -0.0009132600000000, 0.0009132600000000, -0.0013444200000000 ] - [ -0.0001419400000000, -0.0001419400000000, -0.0013390500000000 ] - [ 0.0001419400000000, 0.0001419400000000, -0.0013390500000000 ] - [ 0.0009132600000000, -0.0009132600000000, -0.0013444200000000 ] - [ 0.0000731300000000, -0.0000731300000000, 0.0003450200000000 ] - [ -0.0009604300000000, -0.0009604300000000, 0.0002563300000000 ] - [ 0.0009604300000000, 0.0009604300000000, 0.0002563300000000 ] - [ -0.0000731300000000, 0.0000731300000000, 0.0003450200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0048902200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000510900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000510900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002180500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0245015300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000588200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000588200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000121100000000 ] - [ 0.0002510600000000, 0.0001991000000000, -0.0003311900000000 ] - [ 0.0001817600000000, 0.0001817600000000, -0.0026732300000000 ] - [ 0.0001064100000000, 0.0001064100000000, -0.0003492800000000 ] - [ 0.0001991000000000, 0.0002510600000000, -0.0003311900000000 ] - [ -0.0000363800000000, 0.0000037200000000, -0.0002274000000000 ] - [ -0.0004558200000000, 0.0004558200000000, -0.0029777100000000 ] - [ 0.0000370300000000, -0.0000370300000000, -0.0001500300000000 ] - [ -0.0000037200000000, 0.0000363800000000, -0.0002274000000000 ] - [ 0.0158800800000000, 0.0158800800000000, 0.0217432200000000 ] - [ 0.0000090800000000, -0.0000081700000000, 0.0001890200000000 ] - [ -0.0000081700000000, 0.0000090800000000, 0.0001890200000000 ] - [ -0.0000153700000000, -0.0000153700000000, 0.0002518500000000 ] - [ 0.0004558200000000, -0.0004558200000000, -0.0029777100000000 ] - [ 0.0000363800000000, -0.0000037200000000, -0.0002274000000000 ] - [ 0.0000037200000000, -0.0000363800000000, -0.0002274000000000 ] - [ -0.0000370300000000, 0.0000370300000000, -0.0001500300000000 ] - [ 0.0001346200000000, 0.0000440300000000, 0.0000506700000000 ] - [ 0.0005371200000000, 0.0005371200000000, -0.0001863100000000 ] - [ -0.0001541600000000, -0.0001541600000000, -0.0001887400000000 ] - [ 0.0000440300000000, 0.0001346200000000, 0.0000506700000000 ] - [ 0.0005444500000000, -0.0004834900000000, 0.0004436400000000 ] - [ -0.0002565100000000, -0.0002565100000000, 0.0020744200000000 ] - [ 0.0000507900000000, 0.0000507900000000, 0.0004281800000000 ] - [ -0.0004834900000000, 0.0005444500000000, 0.0004436400000000 ] - [ 0.0002565100000000, 0.0002565100000000, 0.0020744200000000 ] - [ -0.0005444500000000, 0.0004834900000000, 0.0004436400000000 ] - [ 0.0004834900000000, -0.0005444500000000, 0.0004436400000000 ] - [ -0.0000507900000000, -0.0000507900000000, 0.0004281800000000 ] - [ 0.0001067000000000, -0.0001460900000000, 0.0004282300000000 ] - [ 0.0286874200000000, -0.0286874200000000, 0.0296288700000000 ] - [ 0.0001828400000000, -0.0001828400000000, 0.0003043600000000 ] - [ 0.0001460900000000, -0.0001067000000000, 0.0004282300000000 ] - [ -0.0001817600000000, -0.0001817600000000, -0.0026732300000000 ] - [ -0.0002510600000000, -0.0001991000000000, -0.0003311900000000 ] - [ -0.0001991000000000, -0.0002510600000000, -0.0003311900000000 ] - [ -0.0001064100000000, -0.0001064100000000, -0.0003492800000000 ] - [ -0.0000090800000000, 0.0000081700000000, 0.0001890200000000 ] - [ -0.0158800800000000, -0.0158800800000000, 0.0217432200000000 ] - [ 0.0000153700000000, 0.0000153700000000, 0.0002518500000000 ] - [ 0.0000081700000000, -0.0000090800000000, 0.0001890200000000 ] - [ -0.0005371200000000, -0.0005371200000000, -0.0001863100000000 ] - [ -0.0001346200000000, -0.0000440300000000, 0.0000506700000000 ] - [ -0.0000440300000000, -0.0001346200000000, 0.0000506700000000 ] - [ 0.0001541600000000, 0.0001541600000000, -0.0001887400000000 ] - [ -0.0003787500000000, -0.0003832200000000, 0.0004093900000000 ] - [ 0.0004527800000000, -0.0004527800000000, -0.0003910800000000 ] - [ -0.0001242000000000, 0.0001242000000000, 0.0003229800000000 ] - [ 0.0003832200000000, 0.0003787500000000, 0.0004093900000000 ] - [ -0.0002803200000000, 0.0002803200000000, -0.0010712000000000 ] - [ 0.0003731200000000, -0.0002121700000000, -0.0005037700000000 ] - [ 0.0002121700000000, -0.0003731200000000, -0.0005037700000000 ] - [ 0.0001584900000000, -0.0001584900000000, -0.0002638800000000 ] - [ -0.0003731200000000, 0.0002121700000000, -0.0005037700000000 ] - [ 0.0002803200000000, -0.0002803200000000, -0.0010712000000000 ] - [ -0.0001584900000000, 0.0001584900000000, -0.0002638800000000 ] - [ -0.0002121700000000, 0.0003731200000000, -0.0005037700000000 ] - [ -0.0004527800000000, 0.0004527800000000, -0.0003910800000000 ] - [ 0.0003787500000000, 0.0003832200000000, 0.0004093900000000 ] - [ -0.0003832200000000, -0.0003787500000000, 0.0004093900000000 ] - [ 0.0001242000000000, -0.0001242000000000, 0.0003229800000000 ] - [ -0.0286874200000000, 0.0286874200000000, 0.0296288700000000 ] - [ -0.0001067000000000, 0.0001460900000000, 0.0004282300000000 ] - [ -0.0001460900000000, 0.0001067000000000, 0.0004282300000000 ] - [ -0.0001828400000000, 0.0001828400000000, 0.0003043600000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000220000000000, 0.0002622900000000, -0.0005348900000000 ] - [ 0.0000983400000000, -0.0000194900000000, -0.0001581300000000 ] - [ -0.0000220000000000, -0.0002622900000000, -0.0005348900000000 ] - [ -0.0000983400000000, 0.0000194900000000, -0.0001581300000000 ] - [ 0.0009652100000000, 0.0004459700000000, -0.0006784100000000 ] - [ -0.0009652100000000, -0.0004459700000000, -0.0006784100000000 ] - [ 0.0000059900000000, -0.0001021200000000, -0.0000771300000000 ] - [ -0.0000059900000000, 0.0001021200000000, -0.0000771300000000 ] - [ -0.0010909600000000, 0.0007288300000000, 0.0018644600000000 ] - [ 0.0001205700000000, 0.0000094400000000, 0.0002425400000000 ] - [ 0.0010909600000000, -0.0007288300000000, 0.0018644600000000 ] - [ -0.0001205700000000, -0.0000094400000000, 0.0002425400000000 ] - [ -0.0002622900000000, -0.0000220000000000, -0.0005348900000000 ] - [ 0.0002622900000000, 0.0000220000000000, -0.0005348900000000 ] - [ 0.0000194900000000, -0.0000983400000000, -0.0001581300000000 ] - [ -0.0000194900000000, 0.0000983400000000, -0.0001581300000000 ] - [ -0.0007288300000000, 0.0010909600000000, 0.0018644600000000 ] - [ 0.0007288300000000, -0.0010909600000000, 0.0018644600000000 ] - [ -0.0000094400000000, -0.0001205700000000, 0.0002425400000000 ] - [ 0.0000094400000000, 0.0001205700000000, 0.0002425400000000 ] - [ -0.0004459700000000, -0.0009652100000000, -0.0006784100000000 ] - [ 0.0001021200000000, -0.0000059900000000, -0.0000771300000000 ] - [ 0.0004459700000000, 0.0009652100000000, -0.0006784100000000 ] - [ -0.0001021200000000, 0.0000059900000000, -0.0000771300000000 ] - [ -0.0000577700000000, 0.0000577700000000, -0.0003341000000000 ] - [ 0.0000280400000000, 0.0000280400000000, 0.0000218900000000 ] - [ -0.0000280400000000, -0.0000280400000000, 0.0000218900000000 ] - [ 0.0000577700000000, -0.0000577700000000, -0.0003341000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0095558500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000269600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000269600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000947500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1276600100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004221300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004221300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005580600000000 ] - [ -0.0000744400000000, 0.0000744400000000, -0.0001526400000000 ] - [ 0.0003948800000000, 0.0003948800000000, -0.0011106000000000 ] - [ -0.0003948800000000, -0.0003948800000000, -0.0011106000000000 ] - [ 0.0000744400000000, -0.0000744400000000, -0.0001526400000000 ] - [ 0.0009132700000000, -0.0009132700000000, 0.0017594900000000 ] - [ 0.0001398100000000, 0.0001398100000000, 0.0017640300000000 ] - [ -0.0001398100000000, -0.0001398100000000, 0.0017640300000000 ] - [ -0.0009132700000000, 0.0009132700000000, 0.0017594900000000 ] - [ -0.0000706500000000, 0.0000706500000000, -0.0003422300000000 ] - [ 0.0009653600000000, 0.0009653600000000, -0.0002548500000000 ] - [ -0.0009653600000000, -0.0009653600000000, -0.0002548500000000 ] - [ 0.0000706500000000, -0.0000706500000000, -0.0003422300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0053468400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004715000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004715000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002011600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0242271100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000576700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000576700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000132500000000 ] - [ 0.0000260300000000, 0.0000780600000000, -0.0002382100000000 ] - [ 0.0000994600000000, 0.0000994600000000, 0.0021161500000000 ] - [ 0.0001710500000000, 0.0001710500000000, -0.0002202900000000 ] - [ 0.0000780600000000, 0.0000260300000000, -0.0002382100000000 ] - [ 0.0000935300000000, -0.0000609400000000, -0.0000946100000000 ] - [ 0.0005045200000000, -0.0005045200000000, 0.0026755300000000 ] - [ 0.0000202200000000, -0.0000202200000000, -0.0001725900000000 ] - [ 0.0000609400000000, -0.0000935300000000, -0.0000946100000000 ] - [ -0.0153373100000000, -0.0153373100000000, -0.0207975900000000 ] - [ -0.0000664700000000, -0.0000490800000000, 0.0001311600000000 ] - [ -0.0000490800000000, -0.0000664700000000, 0.0001311600000000 ] - [ -0.0000420800000000, -0.0000420800000000, 0.0000683000000000 ] - [ -0.0005045200000000, 0.0005045200000000, 0.0026755300000000 ] - [ -0.0000935300000000, 0.0000609400000000, -0.0000946100000000 ] - [ -0.0000609400000000, 0.0000935300000000, -0.0000946100000000 ] - [ -0.0000202200000000, 0.0000202200000000, -0.0001725900000000 ] - [ -0.0001908800000000, -0.0001006100000000, -0.0003717100000000 ] - [ -0.0005977800000000, -0.0005977800000000, -0.0001331300000000 ] - [ 0.0000976900000000, 0.0000976900000000, -0.0001335400000000 ] - [ -0.0001006100000000, -0.0001908800000000, -0.0003717100000000 ] - [ -0.0008208500000000, 0.0002064400000000, 0.0001241900000000 ] - [ -0.0000175400000000, -0.0000175400000000, -0.0015109200000000 ] - [ -0.0003283100000000, -0.0003283100000000, 0.0001382300000000 ] - [ 0.0002064400000000, -0.0008208500000000, 0.0001241900000000 ] - [ 0.0000175400000000, 0.0000175400000000, -0.0015109200000000 ] - [ 0.0008208500000000, -0.0002064400000000, 0.0001241900000000 ] - [ -0.0002064400000000, 0.0008208500000000, 0.0001241900000000 ] - [ 0.0003283100000000, 0.0003283100000000, 0.0001382300000000 ] - [ 0.0001707800000000, -0.0001315600000000, 0.0001391800000000 ] - [ -0.0291224400000000, 0.0291224400000000, -0.0293539100000000 ] - [ 0.0000945200000000, -0.0000945200000000, 0.0002629700000000 ] - [ 0.0001315600000000, -0.0001707800000000, 0.0001391800000000 ] - [ -0.0000994600000000, -0.0000994600000000, 0.0021161500000000 ] - [ -0.0000260300000000, -0.0000780600000000, -0.0002382100000000 ] - [ -0.0000780600000000, -0.0000260300000000, -0.0002382100000000 ] - [ -0.0001710500000000, -0.0001710500000000, -0.0002202900000000 ] - [ 0.0000664700000000, 0.0000490800000000, 0.0001311600000000 ] - [ 0.0153373100000000, 0.0153373100000000, -0.0207975900000000 ] - [ 0.0000420800000000, 0.0000420800000000, 0.0000683000000000 ] - [ 0.0000490800000000, 0.0000664700000000, 0.0001311600000000 ] - [ 0.0005977800000000, 0.0005977800000000, -0.0001331300000000 ] - [ 0.0001908800000000, 0.0001006100000000, -0.0003717100000000 ] - [ 0.0001006100000000, 0.0001908800000000, -0.0003717100000000 ] - [ -0.0000976900000000, -0.0000976900000000, -0.0001335400000000 ] - [ 0.0003207400000000, 0.0004404700000000, -0.0000909400000000 ] - [ -0.0005014700000000, 0.0005014700000000, 0.0007037900000000 ] - [ 0.0000674200000000, -0.0000674200000000, -0.0000033500000000 ] - [ -0.0004404700000000, -0.0003207400000000, -0.0000909400000000 ] - [ 0.0005581700000000, -0.0005581700000000, 0.0005019800000000 ] - [ -0.0000970500000000, -0.0000646400000000, -0.0000634200000000 ] - [ 0.0000646400000000, 0.0000970500000000, -0.0000634200000000 ] - [ 0.0001201000000000, -0.0001201000000000, -0.0003055900000000 ] - [ 0.0000970500000000, 0.0000646400000000, -0.0000634200000000 ] - [ -0.0005581700000000, 0.0005581700000000, 0.0005019800000000 ] - [ -0.0001201000000000, 0.0001201000000000, -0.0003055900000000 ] - [ -0.0000646400000000, -0.0000970500000000, -0.0000634200000000 ] - [ 0.0005014700000000, -0.0005014700000000, 0.0007037900000000 ] - [ -0.0003207400000000, -0.0004404700000000, -0.0000909400000000 ] - [ 0.0004404700000000, 0.0003207400000000, -0.0000909400000000 ] - [ -0.0000674200000000, 0.0000674200000000, -0.0000033500000000 ] - [ 0.0291224400000000, -0.0291224400000000, -0.0293539100000000 ] - [ -0.0001707800000000, 0.0001315600000000, 0.0001391800000000 ] - [ -0.0001315600000000, 0.0001707800000000, 0.0001391800000000 ] - [ -0.0000945200000000, 0.0000945200000000, 0.0002629700000000 ]- atom: 45 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0008963000000000, -0.0001059200000000, -0.0008664400000000 ] - [ 0.0008966100000000, -0.0001008300000000, 0.0005920500000000 ] - [ -0.0000026700000000, 0.0000117200000000, -0.0001560500000000 ] - [ -0.0000027700000000, 0.0000112200000000, -0.0001219800000000 ] - [ -0.0003382200000000, 0.0000001000000000, 0.0002151000000000 ] - [ 0.0001909000000000, 0.0000000300000000, 0.0000033700000000 ] - [ -0.0003382200000000, -0.0000001000000000, -0.0002151000000000 ] - [ 0.0001909000000000, -0.0000000300000000, -0.0000033700000000 ] - [ 0.0008963000000000, 0.0001059200000000, 0.0008664400000000 ] - [ 0.0008966100000000, 0.0001008300000000, -0.0005920500000000 ] - [ -0.0000026700000000, -0.0000117200000000, 0.0001560500000000 ] - [ -0.0000027700000000, -0.0000112200000000, 0.0001219800000000 ] - [ -0.0007606900000000, 0.0007908500000000, 0.0000608700000000 ] - [ 0.0002080100000000, 0.0000163800000000, -0.0001479000000000 ] - [ -0.0007647500000000, 0.0007932400000000, -0.0003402200000000 ] - [ 0.0002084700000000, 0.0000165600000000, -0.0001300000000000 ] - [ -0.0007647500000000, -0.0007932400000000, 0.0003402200000000 ] - [ 0.0002084700000000, -0.0000165600000000, 0.0001300000000000 ] - [ -0.0007606900000000, -0.0007908500000000, -0.0000608700000000 ] - [ 0.0002080100000000, -0.0000163800000000, 0.0001479000000000 ] - [ -0.0000620700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000616500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000279100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000282200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004068300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001528600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002150400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001278200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002217700000000, -0.0002854400000000, 0.0001907300000000 ] - [ 0.0002195100000000, 0.0002824200000000, 0.0001878500000000 ] - [ 0.0002217700000000, 0.0002854400000000, -0.0001907300000000 ] - [ 0.0002195100000000, -0.0002824200000000, -0.0001878500000000 ] - [ 0.0004922000000000, -0.0003605300000000, 0.0002827300000000 ] - [ 0.0005575500000000, 0.0003788000000000, -0.0007555800000000 ] - [ 0.0005511500000000, 0.0003763500000000, 0.0011706700000000 ] - [ 0.0004870200000000, -0.0003551900000000, 0.0001401500000000 ] - [ -0.0113466700000000, -0.0102983900000000, -0.0002296600000000 ] - [ 0.0004031500000000, 0.0000294900000000, -0.0002128400000000 ] - [ -0.0003954800000000, 0.0002026300000000, -0.0002112500000000 ] - [ 0.0003609500000000, 0.0000378600000000, -0.0002130500000000 ] - [ -0.0113466700000000, 0.0102983900000000, 0.0002296600000000 ] - [ 0.0004031500000000, -0.0000294900000000, 0.0002128400000000 ] - [ -0.0003954800000000, -0.0002026300000000, 0.0002112500000000 ] - [ 0.0003609500000000, -0.0000378600000000, 0.0002130500000000 ] - [ -0.1005433000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004800000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000772000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003182800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005511500000000, -0.0003763500000000, -0.0011706700000000 ] - [ 0.0004870200000000, 0.0003551900000000, -0.0001401500000000 ] - [ 0.0004922000000000, 0.0003605300000000, -0.0002827300000000 ] - [ 0.0005575500000000, -0.0003788000000000, 0.0007555800000000 ] - [ 0.0005747200000000, -0.0002578600000000, 0.0002181800000000 ] - [ 0.0005760700000000, 0.0002587200000000, 0.0002277400000000 ] - [ 0.0005747200000000, 0.0002578600000000, -0.0002181800000000 ] - [ 0.0005760700000000, -0.0002587200000000, -0.0002277400000000 ] - [ -0.0005101100000000, -0.0003196500000000, -0.0009272200000000 ] - [ -0.0000735600000000, 0.0001137300000000, -0.0002333200000000 ] - [ 0.0003210800000000, 0.0003842700000000, -0.0003471000000000 ] - [ -0.0001173600000000, -0.0000825500000000, -0.0003252400000000 ] - [ -0.0002611900000000, -0.0002314400000000, -0.0001223200000000 ] - [ -0.0002953400000000, 0.0001983500000000, -0.0001883000000000 ] - [ -0.0005754300000000, 0.0004314000000000, -0.0005756900000000 ] - [ -0.0000748400000000, -0.0001648600000000, -0.0001948800000000 ] - [ -0.0003173000000000, 0.0001771200000000, 0.0002002800000000 ] - [ -0.0003532300000000, -0.0002555800000000, 0.0001316400000000 ] - [ -0.0006214300000000, -0.0004784600000000, -0.0002494100000000 ] - [ -0.0001289700000000, 0.0001090200000000, 0.0001278400000000 ] - [ -0.0006214300000000, 0.0004784600000000, 0.0002494100000000 ] - [ -0.0001289700000000, -0.0001090200000000, -0.0001278400000000 ] - [ -0.0003173000000000, -0.0001771200000000, -0.0002002800000000 ] - [ -0.0003532300000000, 0.0002555800000000, -0.0001316400000000 ] - [ 0.0294312700000000, 0.0236131000000000, 0.0219134800000000 ] - [ -0.0002794200000000, -0.0000722800000000, -0.0001013600000000 ] - [ 0.0001079100000000, -0.0001221900000000, -0.0002589700000000 ] - [ -0.0002054300000000, -0.0000388700000000, -0.0001010400000000 ] - [ 0.0017778700000000, -0.0015401800000000, 0.0002431600000000 ] - [ -0.0004185900000000, -0.0001965000000000, 0.0002299500000000 ] - [ 0.0000706400000000, 0.0000476300000000, 0.0003554000000000 ] - [ -0.0003552300000000, -0.0001777700000000, 0.0002362900000000 ] - [ 0.0003471500000000, 0.0003242600000000, 0.0002124800000000 ] - [ -0.0000788500000000, 0.0000988200000000, 0.0003313100000000 ] - [ 0.0020508800000000, -0.0012687100000000, 0.0003195300000000 ] - [ -0.0001423900000000, 0.0000802300000000, 0.0003382000000000 ] - [ 0.0003210800000000, -0.0003842700000000, 0.0003471000000000 ] - [ -0.0001173600000000, 0.0000825500000000, 0.0003252400000000 ] - [ -0.0005101100000000, 0.0003196500000000, 0.0009272200000000 ] - [ -0.0000735600000000, -0.0001137300000000, 0.0002333200000000 ] - [ 0.0000445100000000, 0.0001070700000000, -0.0002243100000000 ] - [ -0.0003935300000000, -0.0003585000000000, -0.0002423800000000 ] - [ -0.0007925300000000, -0.0006018400000000, 0.0003714500000000 ] - [ -0.0003508300000000, -0.0001634000000000, -0.0003371200000000 ] - [ -0.0005754300000000, -0.0004314000000000, 0.0005756900000000 ] - [ -0.0000748400000000, 0.0001648600000000, 0.0001948800000000 ] - [ -0.0002611900000000, 0.0002314400000000, 0.0001223200000000 ] - [ -0.0002953400000000, -0.0001983500000000, 0.0001883000000000 ] - [ 0.0001635800000000, -0.0000664100000000, -0.0000613000000000 ] - [ -0.0001502000000000, 0.0000163300000000, -0.0002190300000000 ] - [ 0.0292869900000000, 0.0232109400000000, -0.0216895800000000 ] - [ -0.0002237400000000, -0.0000167800000000, -0.0002189600000000 ] - [ 0.0001079100000000, 0.0001221900000000, 0.0002589700000000 ] - [ -0.0002054300000000, 0.0000388700000000, 0.0001010400000000 ] - [ 0.0294312700000000, -0.0236131000000000, -0.0219134800000000 ] - [ -0.0002794200000000, 0.0000722800000000, 0.0001013600000000 ] - [ 0.0020508800000000, 0.0012687100000000, -0.0003195300000000 ] - [ -0.0001423900000000, -0.0000802300000000, -0.0003382000000000 ] - [ 0.0003471500000000, -0.0003242600000000, -0.0002124800000000 ] - [ -0.0000788500000000, -0.0000988200000000, -0.0003313100000000 ] - [ 0.0000706400000000, -0.0000476300000000, -0.0003554000000000 ] - [ -0.0003552300000000, 0.0001777700000000, -0.0002362900000000 ] - [ 0.0017778700000000, 0.0015401800000000, -0.0002431600000000 ] - [ -0.0004185900000000, 0.0001965000000000, -0.0002299500000000 ] - [ 0.0292869900000000, -0.0232109400000000, 0.0216895800000000 ] - [ -0.0002237400000000, 0.0000167800000000, 0.0002189600000000 ] - [ 0.0001635800000000, 0.0000664100000000, 0.0000613000000000 ] - [ -0.0001502000000000, -0.0000163300000000, 0.0002190300000000 ] - [ -0.0007925300000000, 0.0006018400000000, -0.0003714500000000 ] - [ -0.0003508300000000, 0.0001634000000000, 0.0003371200000000 ] - [ 0.0000445100000000, -0.0001070700000000, 0.0002243100000000 ] - [ -0.0003935300000000, 0.0003585000000000, 0.0002423800000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0014847100000000, 0.0005078600000000, 0.0003616200000000 ] - [ 0.0014847100000000, -0.0005078600000000, 0.0003616200000000 ] - [ -0.0000225900000000, -0.0000391300000000, -0.0001252800000000 ] - [ 0.0000225900000000, 0.0000391300000000, -0.0001252800000000 ] - [ 0.0002307200000000, 0.0000010300000000, 0.0007139700000000 ] - [ 0.0000099000000000, 0.0000000800000000, 0.0001458800000000 ] - [ -0.0002307200000000, -0.0000010300000000, 0.0007139700000000 ] - [ -0.0000099000000000, -0.0000000800000000, 0.0001458800000000 ] - [ 0.0014834400000000, 0.0005102900000000, 0.0006383600000000 ] - [ -0.0014834400000000, -0.0005102900000000, 0.0006383600000000 ] - [ 0.0000225200000000, -0.0000391900000000, 0.0001528500000000 ] - [ -0.0000225200000000, 0.0000391900000000, 0.0001528500000000 ] - [ -0.0005078600000000, 0.0014847100000000, 0.0003616200000000 ] - [ 0.0000391300000000, 0.0000225900000000, -0.0001252800000000 ] - [ 0.0005078600000000, -0.0014847100000000, 0.0003616200000000 ] - [ -0.0000391300000000, -0.0000225900000000, -0.0001252800000000 ] - [ -0.0005102900000000, -0.0014834400000000, 0.0006383600000000 ] - [ 0.0000391900000000, -0.0000225200000000, 0.0001528500000000 ] - [ 0.0005102900000000, 0.0014834400000000, 0.0006383600000000 ] - [ -0.0000391900000000, 0.0000225200000000, 0.0001528500000000 ] - [ -0.0000010300000000, -0.0002307200000000, 0.0007139700000000 ] - [ 0.0000010300000000, 0.0002307200000000, 0.0007139700000000 ] - [ -0.0000000800000000, -0.0000099000000000, 0.0001458800000000 ] - [ 0.0000000800000000, 0.0000099000000000, 0.0001458800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013292700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001854600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001854600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000760400000000 ] - [ 0.0001916600000000, -0.0001916600000000, 0.0003901900000000 ] - [ 0.0001881300000000, 0.0001881300000000, 0.0003864800000000 ] - [ -0.0001881300000000, -0.0001881300000000, 0.0003864800000000 ] - [ -0.0001916600000000, 0.0001916600000000, 0.0003901900000000 ] - [ 0.0007090200000000, -0.0007090200000000, 0.0005522200000000 ] - [ -0.0003450300000000, -0.0003450300000000, 0.0004667400000000 ] - [ 0.0003450300000000, 0.0003450300000000, 0.0004667400000000 ] - [ -0.0007090200000000, 0.0007090200000000, 0.0005522200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0243013000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002691900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002691900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001973800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0244298900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001540600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001540600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002232000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1620141400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007043400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007043400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004095900000000 ] - [ -0.0003467400000000, 0.0003467400000000, 0.0000456600000000 ] - [ 0.0007048400000000, 0.0007048400000000, 0.0001380000000000 ] - [ -0.0007048400000000, -0.0007048400000000, 0.0001380000000000 ] - [ 0.0003467400000000, -0.0003467400000000, 0.0000456600000000 ] - [ 0.0002217500000000, -0.0002217500000000, -0.0020761600000000 ] - [ 0.0002240400000000, 0.0002240400000000, -0.0020738900000000 ] - [ -0.0002240400000000, -0.0002240400000000, -0.0020738900000000 ] - [ -0.0002217500000000, 0.0002217500000000, -0.0020761600000000 ] - [ -0.0001633400000000, -0.0001633400000000, -0.0006474900000000 ] - [ 0.0002757500000000, -0.0000907600000000, -0.0004803100000000 ] - [ -0.0000907600000000, 0.0002757500000000, -0.0004803100000000 ] - [ 0.0003118200000000, 0.0003118200000000, -0.0004482500000000 ] - [ -0.0004029300000000, -0.0003457000000000, 0.0001356800000000 ] - [ 0.0003512100000000, -0.0003512100000000, 0.0001425400000000 ] - [ -0.0002640900000000, 0.0002640900000000, -0.0000081300000000 ] - [ 0.0003457000000000, 0.0004029300000000, 0.0001356800000000 ] - [ -0.0004566200000000, 0.0002894600000000, 0.0004593400000000 ] - [ 0.0002951100000000, 0.0002951100000000, 0.0004635900000000 ] - [ -0.0003142800000000, -0.0003142800000000, 0.0003139300000000 ] - [ 0.0002894600000000, -0.0004566200000000, 0.0004593400000000 ] - [ 0.0002640900000000, -0.0002640900000000, -0.0000081300000000 ] - [ -0.0003457000000000, -0.0004029300000000, 0.0001356800000000 ] - [ 0.0004029300000000, 0.0003457000000000, 0.0001356800000000 ] - [ -0.0003512100000000, 0.0003512100000000, 0.0001425400000000 ] - [ 0.0238019100000000, 0.0238019100000000, 0.0304511300000000 ] - [ 0.0000821600000000, -0.0000240300000000, 0.0000314700000000 ] - [ -0.0000240300000000, 0.0000821600000000, 0.0000314700000000 ] - [ -0.0000095200000000, -0.0000095200000000, -0.0001062900000000 ] - [ 0.0007358900000000, 0.0007358900000000, -0.0027847800000000 ] - [ -0.0002699600000000, -0.0001147200000000, 0.0001898700000000 ] - [ -0.0001147200000000, -0.0002699600000000, 0.0001898700000000 ] - [ -0.0001326000000000, -0.0001326000000000, 0.0002631300000000 ] - [ 0.0001147200000000, 0.0002699600000000, 0.0001898700000000 ] - [ 0.0001326000000000, 0.0001326000000000, 0.0002631300000000 ] - [ -0.0007358900000000, -0.0007358900000000, -0.0027847800000000 ] - [ 0.0002699600000000, 0.0001147200000000, 0.0001898700000000 ] - [ 0.0003665100000000, -0.0000001600000000, 0.0000900300000000 ] - [ -0.0000367700000000, 0.0000367700000000, 0.0001206800000000 ] - [ 0.0004498400000000, -0.0004498400000000, -0.0000966300000000 ] - [ 0.0000001600000000, -0.0003665100000000, 0.0000900300000000 ] - [ 0.0000907600000000, -0.0002757500000000, -0.0004803100000000 ] - [ -0.0003118200000000, -0.0003118200000000, -0.0004482500000000 ] - [ 0.0001633400000000, 0.0001633400000000, -0.0006474900000000 ] - [ -0.0002757500000000, 0.0000907600000000, -0.0004803100000000 ] - [ 0.0003142800000000, 0.0003142800000000, 0.0003139300000000 ] - [ -0.0002894600000000, 0.0004566200000000, 0.0004593400000000 ] - [ 0.0004566200000000, -0.0002894600000000, 0.0004593400000000 ] - [ -0.0002951100000000, -0.0002951100000000, 0.0004635900000000 ] - [ 0.0000240300000000, -0.0000821600000000, 0.0000314700000000 ] - [ 0.0000095200000000, 0.0000095200000000, -0.0001062900000000 ] - [ -0.0238019100000000, -0.0238019100000000, 0.0304511300000000 ] - [ -0.0000821600000000, 0.0000240300000000, 0.0000314700000000 ] - [ -0.0000314600000000, 0.0001376000000000, 0.0003524900000000 ] - [ -0.0000452200000000, 0.0000452200000000, 0.0002146400000000 ] - [ -0.0230924700000000, 0.0230924700000000, 0.0301384800000000 ] - [ -0.0001376000000000, 0.0000314600000000, 0.0003524900000000 ] - [ 0.0010098500000000, -0.0010098500000000, -0.0033505200000000 ] - [ 0.0000060200000000, -0.0001615400000000, -0.0003787300000000 ] - [ 0.0001615400000000, -0.0000060200000000, -0.0003787300000000 ] - [ 0.0001430100000000, -0.0001430100000000, -0.0003050700000000 ] - [ -0.0001615400000000, 0.0000060200000000, -0.0003787300000000 ] - [ -0.0001430100000000, 0.0001430100000000, -0.0003050700000000 ] - [ -0.0010098500000000, 0.0010098500000000, -0.0033505200000000 ] - [ -0.0000060200000000, 0.0001615400000000, -0.0003787300000000 ] - [ 0.0230924700000000, -0.0230924700000000, 0.0301384800000000 ] - [ 0.0001376000000000, -0.0000314600000000, 0.0003524900000000 ] - [ 0.0000314600000000, -0.0001376000000000, 0.0003524900000000 ] - [ 0.0000452200000000, -0.0000452200000000, 0.0002146400000000 ] - [ -0.0004498400000000, 0.0004498400000000, -0.0000966300000000 ] - [ -0.0000001600000000, 0.0003665100000000, 0.0000900300000000 ] - [ -0.0003665100000000, 0.0000001600000000, 0.0000900300000000 ] - [ 0.0000367700000000, -0.0000367700000000, 0.0001206800000000 ]- atom: 57 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002718200000000, 0.0000027700000000, -0.0001466500000000 ] - [ 0.0015684300000000, -0.0010131100000000, -0.0012631000000000 ] - [ -0.0001606700000000, 0.0000284800000000, -0.0001367400000000 ] - [ 0.0004046700000000, -0.0002997600000000, 0.0000540300000000 ] - [ 0.0016896800000000, -0.0011158600000000, -0.0009074000000000 ] - [ -0.0003328400000000, 0.0000809200000000, -0.0002148600000000 ] - [ -0.0000110200000000, -0.0000971300000000, 0.0000534700000000 ] - [ -0.0000145500000000, -0.0000032400000000, -0.0000479000000000 ] - [ -0.0002187600000000, -0.0000621700000000, 0.0001265000000000 ] - [ 0.0002669200000000, 0.0001567900000000, 0.0001711400000000 ] - [ -0.0001153500000000, 0.0000009100000000, 0.0001482100000000 ] - [ 0.0001385500000000, -0.0000889600000000, 0.0001330200000000 ] - [ 0.0013450800000000, -0.0007254500000000, 0.0007162500000000 ] - [ -0.0005430700000000, 0.0000158100000000, -0.0000803000000000 ] - [ 0.0000206800000000, -0.0000988000000000, -0.0001648500000000 ] - [ -0.0000101600000000, -0.0000045900000000, -0.0001094400000000 ] - [ 0.0001240300000000, 0.0000911600000000, 0.0002961400000000 ] - [ -0.0001797900000000, -0.0000191000000000, 0.0001509700000000 ] - [ -0.0000181500000000, -0.0001131900000000, 0.0001207000000000 ] - [ -0.0000139100000000, -0.0000043900000000, 0.0001438400000000 ] - [ -0.0002448000000000, -0.0000423200000000, 0.0000259000000000 ] - [ 0.0015378200000000, -0.0014722800000000, 0.0010214200000000 ] - [ -0.0001458000000000, 0.0000094800000000, -0.0000028800000000 ] - [ 0.0003683900000000, -0.0002638400000000, -0.0001981800000000 ] - [ -0.0001914300000000, -0.0002748500000000, 0.0002175800000000 ] - [ -0.0001989900000000, 0.0002578100000000, -0.0001921200000000 ] - [ -0.0000877100000000, 0.0000881200000000, 0.0000957800000000 ] - [ -0.0000666300000000, -0.0000314600000000, -0.0000412500000000 ] - [ -0.0001899400000000, 0.0000121800000000, -0.0000118200000000 ] - [ 0.0039400800000000, 0.0033512400000000, 0.0068451900000000 ] - [ -0.0001386300000000, -0.0000563100000000, 0.0000261700000000 ] - [ 0.0001549600000000, -0.0000425000000000, -0.0000340200000000 ] - [ -0.0003644800000000, 0.0002114100000000, 0.0003209100000000 ] - [ 0.0008455800000000, -0.0003477600000000, 0.0002592400000000 ] - [ -0.0002473400000000, -0.0000625100000000, 0.0001788700000000 ] - [ 0.0003127000000000, -0.0001116200000000, 0.0002731400000000 ] - [ -0.0010832000000000, -0.0013772600000000, -0.0003302800000000 ] - [ -0.0002935200000000, 0.0006415400000000, 0.0004753200000000 ] - [ -0.0003338400000000, 0.0001434200000000, -0.0005541900000000 ] - [ -0.0006729400000000, -0.0005264300000000, -0.0000179700000000 ] - [ -0.0002465200000000, -0.0002695300000000, -0.0002066000000000 ] - [ -0.0002696400000000, 0.0002812400000000, 0.0004454400000000 ] - [ 0.0002107100000000, 0.0000352200000000, 0.0002819300000000 ] - [ -0.0001631900000000, -0.0001282500000000, 0.0002292800000000 ] - [ -0.0006486800000000, -0.0004604100000000, -0.0003094800000000 ] - [ -0.0002104900000000, 0.0002455900000000, 0.0001377700000000 ] - [ 0.0001827800000000, -0.0000245500000000, -0.0002269900000000 ] - [ -0.0002548400000000, -0.0002206500000000, 0.0001743400000000 ] - [ -0.0005568400000000, -0.0000166400000000, -0.0001781800000000 ] - [ 0.0357897800000000, 0.0301467700000000, -0.0294952500000000 ] - [ -0.0003712500000000, -0.0000579800000000, -0.0002536300000000 ] - [ 0.0003509300000000, -0.0000704700000000, -0.0002194100000000 ] - [ -0.0002792400000000, 0.0001851400000000, -0.0001311600000000 ] - [ 0.0019203900000000, -0.0014105800000000, 0.0008717200000000 ] - [ -0.0002159400000000, -0.0000386500000000, 0.0000052000000000 ] - [ 0.0002094900000000, -0.0000579500000000, 0.0000234700000000 ] - [ -0.0517886600000000, -0.0312499700000000, 0.0246853600000000 ] - [ 0.0005064200000000, 0.0002070200000000, -0.0002720500000000 ] - [ -0.0001153900000000, 0.0002067500000000, -0.0002505300000000 ] - [ 0.0003832500000000, 0.0002025300000000, -0.0002504100000000 ] - [ -0.0012839100000000, -0.0005568600000000, 0.0003967700000000 ] - [ 0.0002589500000000, -0.0000989300000000, -0.0000568800000000 ] - [ -0.0001213400000000, -0.0000671300000000, -0.0002840400000000 ] - [ 0.0001679900000000, -0.0000066900000000, -0.0000816300000000 ] - [ 0.0001025500000000, -0.0000743100000000, 0.0001867500000000 ] - [ -0.0002243300000000, 0.0003339100000000, -0.0000754500000000 ] - [ 0.0000972900000000, 0.0000216300000000, 0.0002328700000000 ] - [ -0.0001623800000000, -0.0000155700000000, 0.0001039900000000 ] - [ 0.0003389700000000, -0.0000245400000000, -0.0001756400000000 ] - [ 0.0003920100000000, 0.0009261600000000, -0.0038519300000000 ] - [ 0.0001047400000000, 0.0000498400000000, -0.0001953300000000 ] - [ -0.0001596300000000, 0.0000947900000000, -0.0001118000000000 ] - [ 0.0006515500000000, 0.0004170400000000, -0.0001679300000000 ] - [ 0.0001409300000000, -0.0001790700000000, -0.0003619800000000 ] - [ -0.0001276500000000, -0.0000963100000000, 0.0000565000000000 ] - [ 0.0001321800000000, 0.0000943500000000, -0.0002736900000000 ] - [ -0.0001321000000000, -0.0000100400000000, 0.0002902400000000 ] - [ 0.0000973000000000, -0.0001569300000000, 0.0003482200000000 ] - [ -0.0002537300000000, -0.0001582300000000, 0.0002343700000000 ] - [ -0.0000096600000000, -0.0000466500000000, 0.0003249200000000 ] - [ 0.0001158800000000, -0.0000929300000000, 0.0001249800000000 ] - [ 0.0002422800000000, 0.0002582700000000, 0.0002642300000000 ] - [ 0.0002425100000000, 0.0002579800000000, 0.0003472900000000 ] - [ 0.0001141600000000, -0.0000426600000000, 0.0002727500000000 ] - [ -0.0001819400000000, -0.0000541200000000, 0.0001079100000000 ] - [ 0.0003895700000000, -0.0002628700000000, 0.0002092100000000 ] - [ -0.0001292400000000, 0.0000059300000000, 0.0004231000000000 ] - [ 0.0003128400000000, -0.0001524500000000, 0.0002476300000000 ] - [ 0.0003525500000000, -0.0001760200000000, -0.0002666400000000 ] - [ 0.0026213600000000, 0.0043849600000000, -0.0019250100000000 ] - [ 0.0001764400000000, 0.0000225200000000, -0.0003553400000000 ] - [ -0.0003644600000000, -0.0001755000000000, -0.0002477500000000 ] - [ -0.0003529600000000, 0.0000636600000000, 0.0001098300000000 ] - [ 0.0002058200000000, -0.0000032000000000, 0.0000890700000000 ] - [ -0.0000823800000000, 0.0000747400000000, 0.0001714900000000 ] - [ 0.0001442800000000, 0.0000523100000000, 0.0001082900000000 ] - [ -0.0000360300000000, -0.0002513100000000, 0.0000136500000000 ] - [ 0.0001357300000000, 0.0001430400000000, 0.0001296900000000 ] - [ 0.0002190600000000, 0.0002017300000000, 0.0000999900000000 ] - [ 0.0001420000000000, -0.0000846200000000, -0.0002619900000000 ] - [ -0.0001339800000000, 0.0000521100000000, 0.0001490100000000 ] - [ 0.0001281700000000, 0.0000775600000000, 0.0000909700000000 ] - [ 0.0000925300000000, 0.0005306300000000, 0.0004661600000000 ] - [ 0.0000814300000000, -0.0000789700000000, 0.0001626000000000 ] - [ 0.0010452600000000, 0.0003904700000000, -0.0004702800000000 ] - [ 0.0010500000000000, -0.0010933100000000, -0.0008477600000000 ] - [ 0.0003591400000000, -0.0002801600000000, -0.0002757700000000 ] - [ 0.0003588700000000, 0.0002996600000000, -0.0003022200000000 ] - [ 0.0000486700000000, -0.0003894500000000, 0.0000937100000000 ] - [ 0.0002695200000000, 0.0002788400000000, -0.0002908500000000 ] - [ 0.0000462600000000, 0.0010829500000000, -0.0003143000000000 ] - [ 0.0002698800000000, -0.0003005300000000, -0.0003647000000000 ] - [ 0.0004491700000000, 0.0001425600000000, 0.0003480400000000 ] - [ 0.0002480600000000, -0.0002119100000000, -0.0001233600000000 ] - [ 0.0000020500000000, -0.0000296700000000, 0.0001472200000000 ] - [ 0.0000860800000000, 0.0001130100000000, 0.0000814200000000 ] - [ 0.0003239800000000, -0.0000050300000000, 0.0002836400000000 ] - [ 0.0003212700000000, 0.0000485500000000, 0.0019770800000000 ] - [ 0.0000056300000000, 0.0001517800000000, 0.0002879100000000 ] - [ -0.0003305000000000, 0.0002631700000000, 0.0002400900000000 ]- atom: 57 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002714900000000, -0.0000036800000000, -0.0001322300000000 ] - [ -0.0015697800000000, 0.0009917500000000, 0.0009698600000000 ] - [ 0.0001605200000000, -0.0000286000000000, -0.0001413700000000 ] - [ -0.0004030600000000, 0.0003002700000000, -0.0003303000000000 ] - [ -0.0017584600000000, 0.0011604300000000, 0.0009680700000000 ] - [ 0.0003348500000000, -0.0000801900000000, 0.0002136500000000 ] - [ 0.0000112400000000, 0.0000985200000000, -0.0000540700000000 ] - [ 0.0000148500000000, 0.0000031400000000, 0.0000475700000000 ] - [ 0.0002200600000000, 0.0000626900000000, 0.0001518400000000 ] - [ -0.0002689500000000, -0.0001583300000000, 0.0001088100000000 ] - [ 0.0001150800000000, -0.0000009800000000, 0.0001298600000000 ] - [ -0.0001375700000000, 0.0000911200000000, 0.0001450600000000 ] - [ -0.0014155200000000, 0.0007684300000000, -0.0010534100000000 ] - [ 0.0005432200000000, -0.0000154800000000, -0.0001976900000000 ] - [ -0.0000205300000000, 0.0001000300000000, -0.0001127800000000 ] - [ 0.0000106300000000, 0.0000045100000000, -0.0001685800000000 ] - [ -0.0001264300000000, -0.0000937100000000, -0.0000192400000000 ] - [ 0.0001817400000000, 0.0000195500000000, 0.0001274100000000 ] - [ 0.0000183400000000, 0.0001147300000000, 0.0001576400000000 ] - [ 0.0000140000000000, 0.0000042700000000, 0.0001342900000000 ] - [ 0.0002449200000000, 0.0000417400000000, -0.0000254900000000 ] - [ -0.0015495000000000, 0.0014511700000000, -0.0010099600000000 ] - [ 0.0001455600000000, -0.0000095600000000, 0.0000026900000000 ] - [ -0.0003662000000000, 0.0002655100000000, 0.0001962300000000 ] - [ 0.0001961300000000, 0.0002775700000000, -0.0002185400000000 ] - [ 0.0001991100000000, -0.0002572700000000, 0.0001912100000000 ] - [ 0.0000866900000000, -0.0000878000000000, -0.0000958100000000 ] - [ 0.0000667000000000, 0.0000319600000000, 0.0000405300000000 ] - [ 0.0001907100000000, -0.0000120900000000, 0.0000116000000000 ] - [ -0.0038681100000000, -0.0032069000000000, -0.0066834000000000 ] - [ 0.0001385400000000, 0.0000568200000000, -0.0000246300000000 ] - [ -0.0001552400000000, 0.0000424100000000, 0.0000345300000000 ] - [ 0.0003655300000000, -0.0002136900000000, 0.0000970200000000 ] - [ -0.0008449400000000, 0.0003434400000000, 0.0001775800000000 ] - [ 0.0002475000000000, 0.0000637400000000, 0.0002411700000000 ] - [ -0.0003127200000000, 0.0001118600000000, 0.0001510100000000 ] - [ 0.0011024700000000, 0.0013835100000000, -0.0000905800000000 ] - [ 0.0002981200000000, -0.0006415100000000, -0.0008914300000000 ] - [ 0.0003319100000000, -0.0001426600000000, 0.0001349000000000 ] - [ 0.0006706200000000, 0.0005249500000000, -0.0003988300000000 ] - [ 0.0002512400000000, 0.0002735200000000, 0.0006322900000000 ] - [ 0.0002717900000000, -0.0002819400000000, -0.0000240300000000 ] - [ -0.0002147400000000, -0.0000327500000000, 0.0001352800000000 ] - [ 0.0001638300000000, 0.0001287600000000, 0.0001919500000000 ] - [ 0.0006523500000000, 0.0004609300000000, 0.0003035900000000 ] - [ 0.0002119000000000, -0.0002454500000000, -0.0001378400000000 ] - [ -0.0001853300000000, 0.0000256800000000, 0.0002303400000000 ] - [ 0.0002547100000000, 0.0002198800000000, -0.0001744600000000 ] - [ 0.0005584300000000, 0.0000168400000000, -0.0002422500000000 ] - [ -0.0353696200000000, -0.0293354400000000, 0.0283141000000000 ] - [ 0.0003712700000000, 0.0000593500000000, -0.0001644400000000 ] - [ -0.0003525200000000, 0.0000698500000000, -0.0002047100000000 ] - [ 0.0002798400000000, -0.0001864500000000, 0.0001322800000000 ] - [ -0.0019102900000000, 0.0013978000000000, -0.0008730200000000 ] - [ 0.0002166400000000, 0.0000396500000000, -0.0000048600000000 ] - [ -0.0002096900000000, 0.0000583100000000, -0.0000239800000000 ] - [ 0.0516639100000000, 0.0304948500000000, -0.0246224400000000 ] - [ -0.0002282600000000, 0.0000718800000000, -0.0002995900000000 ] - [ 0.0003954700000000, 0.0000715400000000, -0.0003208700000000 ] - [ -0.0001046100000000, 0.0000759000000000, -0.0003200200000000 ] - [ 0.0013374500000000, 0.0004964100000000, -0.0007070900000000 ] - [ -0.0002000100000000, 0.0000398400000000, -0.0002646000000000 ] - [ 0.0001818100000000, 0.0000077400000000, -0.0000359100000000 ] - [ -0.0001088400000000, -0.0000533300000000, -0.0002390100000000 ] - [ -0.0001620400000000, 0.0000150700000000, 0.0001346200000000 ] - [ 0.0001633300000000, -0.0003919200000000, 0.0003919900000000 ] - [ -0.0001575000000000, -0.0000821000000000, 0.0000877500000000 ] - [ 0.0001027000000000, -0.0000449100000000, 0.0002168300000000 ] - [ -0.0003997400000000, 0.0000844600000000, -0.0001452200000000 ] - [ -0.0004479400000000, -0.0008624700000000, 0.0034964900000000 ] - [ -0.0001644200000000, 0.0000092600000000, -0.0001257000000000 ] - [ 0.0001004500000000, -0.0000348800000000, -0.0002089500000000 ] - [ -0.0007191800000000, -0.0004770100000000, -0.0001447100000000 ] - [ -0.0002021500000000, 0.0001196700000000, 0.0000401200000000 ] - [ 0.0000685600000000, 0.0000363200000000, -0.0003787200000000 ] - [ -0.0001914000000000, -0.0001531500000000, -0.0000468900000000 ] - [ -0.0001502500000000, -0.0002718300000000, 0.0002780100000000 ] - [ -0.0003777200000000, -0.0001212600000000, 0.0002228800000000 ] - [ -0.0000254000000000, -0.0001227600000000, 0.0003363800000000 ] - [ -0.0002705100000000, -0.0002331400000000, 0.0002452700000000 ] - [ 0.0001648900000000, 0.0003734000000000, 0.0004459200000000 ] - [ 0.0000362800000000, 0.0000206300000000, 0.0003067100000000 ] - [ 0.0000365000000000, 0.0000203900000000, 0.0002205200000000 ] - [ 0.0001632200000000, 0.0003224600000000, 0.0002960000000000 ] - [ 0.0004674800000000, -0.0002337100000000, 0.0004412800000000 ] - [ -0.0001115700000000, -0.0000153500000000, 0.0003615400000000 ] - [ 0.0004099000000000, -0.0002846600000000, 0.0001455800000000 ] - [ -0.0000339900000000, -0.0001274700000000, 0.0003234200000000 ] - [ -0.0006322500000000, -0.0001023900000000, -0.0003040900000000 ] - [ -0.0028676500000000, -0.0045963800000000, 0.0013525800000000 ] - [ -0.0004555500000000, -0.0003024600000000, -0.0002141500000000 ] - [ 0.0000855500000000, -0.0001019200000000, -0.0003225100000000 ] - [ 0.0004121300000000, -0.0000026200000000, 0.0002057300000000 ] - [ -0.0001466900000000, 0.0000631400000000, 0.0002319800000000 ] - [ 0.0001425200000000, -0.0000154000000000, 0.0001492000000000 ] - [ -0.0000848800000000, 0.0000073100000000, 0.0002127400000000 ] - [ 0.0000972500000000, 0.0003127300000000, -0.0003359300000000 ] - [ -0.0000774400000000, -0.0000843100000000, -0.0004476700000000 ] - [ -0.0001610800000000, -0.0001431000000000, -0.0004221600000000 ] - [ -0.0000829300000000, 0.0001455800000000, -0.0000582800000000 ] - [ 0.0000761900000000, 0.0000059800000000, 0.0001749000000000 ] - [ -0.0001872100000000, -0.0000187700000000, 0.0002282900000000 ] - [ -0.0001525600000000, -0.0004785600000000, -0.0001469600000000 ] - [ -0.0001421900000000, 0.0001387000000000, 0.0001576700000000 ] - [ -0.0007704600000000, -0.0006647800000000, -0.0000945700000000 ] - [ -0.0007657300000000, 0.0008069500000000, 0.0002722200000000 ] - [ -0.0000788400000000, -0.0000004800000000, -0.0002941500000000 ] - [ -0.0000790600000000, -0.0005770400000000, -0.0002681900000000 ] - [ -0.0003245500000000, 0.0006656000000000, -0.0006632200000000 ] - [ -0.0005480200000000, -0.0000008500000000, -0.0002790000000000 ] - [ -0.0003272400000000, -0.0008170500000000, -0.0002568400000000 ] - [ -0.0005477400000000, 0.0005762200000000, -0.0002061300000000 ] - [ -0.0003938000000000, -0.0002016900000000, -0.0000270500000000 ] - [ -0.0001887100000000, 0.0001527900000000, 0.0004444700000000 ] - [ 0.0000587400000000, -0.0000310200000000, 0.0001733100000000 ] - [ -0.0000269200000000, -0.0001722400000000, 0.0002379700000000 ] - [ -0.0006058800000000, 0.0002856300000000, 0.0002870100000000 ] - [ -0.0006021400000000, 0.0002282500000000, -0.0014065400000000 ] - [ -0.0002845900000000, 0.0001266200000000, 0.0002832700000000 ] - [ 0.0000519100000000, 0.0000155200000000, 0.0003300000000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000299100000000, 0.0000448300000000, -0.0000705000000000 ] - [ -0.0009444600000000, 0.0010871600000000, 0.0015426000000000 ] - [ -0.0000132600000000, -0.0000084300000000, -0.0001296000000000 ] - [ 0.0001898300000000, 0.0002348800000000, 0.0001101900000000 ] - [ -0.0009122000000000, 0.0007832700000000, 0.0008991000000000 ] - [ -0.0001746800000000, -0.0000346300000000, 0.0001000500000000 ] - [ 0.0000333000000000, 0.0000074900000000, -0.0000251200000000 ] - [ -0.0000046000000000, -0.0000048100000000, 0.0000076000000000 ] - [ -0.0000873300000000, -0.0000192000000000, 0.0000993700000000 ] - [ 0.0001519500000000, 0.0001363800000000, -0.0001104800000000 ] - [ -0.0000086700000000, -0.0000063800000000, 0.0001354500000000 ] - [ -0.0000910300000000, -0.0001266500000000, 0.0000045400000000 ] - [ 0.0010871600000000, -0.0009444600000000, 0.0015426000000000 ] - [ 0.0002348800000000, 0.0001898300000000, 0.0001101900000000 ] - [ 0.0000448300000000, -0.0000299100000000, -0.0000705000000000 ] - [ -0.0000084300000000, -0.0000132600000000, -0.0001296000000000 ] - [ 0.0001363800000000, 0.0001519500000000, -0.0001104800000000 ] - [ -0.0001266500000000, -0.0000910300000000, 0.0000045400000000 ] - [ -0.0000192000000000, -0.0000873300000000, 0.0000993700000000 ] - [ -0.0000063800000000, -0.0000086700000000, 0.0001354500000000 ] - [ 0.0000074900000000, 0.0000333000000000, -0.0000251200000000 ] - [ 0.0007832700000000, -0.0009122000000000, 0.0008991000000000 ] - [ -0.0000048100000000, -0.0000046000000000, 0.0000076000000000 ] - [ -0.0000346300000000, -0.0001746800000000, 0.0001000500000000 ] - [ 0.0002174900000000, 0.0002174900000000, -0.0001385600000000 ] - [ 0.0000342100000000, -0.0000702600000000, 0.0000719200000000 ] - [ -0.0000702600000000, 0.0000342100000000, 0.0000719200000000 ] - [ 0.0000168300000000, 0.0000168300000000, -0.0000204600000000 ] - [ -0.0000398900000000, 0.0000341400000000, -0.0000165500000000 ] - [ 0.0014086000000000, 0.0014086000000000, 0.0052163800000000 ] - [ -0.0000405300000000, -0.0000405300000000, 0.0000383100000000 ] - [ 0.0000341400000000, -0.0000398900000000, -0.0000165500000000 ] - [ -0.0000366500000000, 0.0000155100000000, 0.0001659800000000 ] - [ -0.0000592400000000, -0.0000592400000000, -0.0021755100000000 ] - [ -0.0000391100000000, -0.0000391100000000, 0.0001450900000000 ] - [ 0.0000155100000000, -0.0000366500000000, 0.0001659800000000 ] - [ -0.0000082000000000, -0.0000082000000000, 0.0015788700000000 ] - [ 0.0000742800000000, 0.0000610700000000, -0.0000524600000000 ] - [ 0.0000610700000000, 0.0000742800000000, -0.0000524600000000 ] - [ -0.0002110500000000, -0.0002110500000000, -0.0000662900000000 ] - [ 0.0000821400000000, 0.0000821400000000, -0.0005727000000000 ] - [ -0.0000677100000000, 0.0000200800000000, -0.0000079500000000 ] - [ 0.0000200800000000, -0.0000677100000000, -0.0000079500000000 ] - [ -0.0000221900000000, -0.0000221900000000, 0.0002323100000000 ] - [ -0.0006504700000000, -0.0006504700000000, -0.0003746700000000 ] - [ 0.0000512500000000, -0.0000600500000000, -0.0001959200000000 ] - [ -0.0000600500000000, 0.0000512500000000, -0.0001959200000000 ] - [ -0.0000416000000000, -0.0000416000000000, -0.0001651400000000 ] - [ -0.0000416200000000, 0.0000585400000000, -0.0000665400000000 ] - [ -0.0260028900000000, -0.0260028900000000, 0.0291253400000000 ] - [ -0.0000712400000000, -0.0000712400000000, -0.0001886700000000 ] - [ 0.0000585400000000, -0.0000416200000000, -0.0000665400000000 ] - [ -0.0000539700000000, 0.0000715100000000, -0.0000957800000000 ] - [ -0.0000388800000000, -0.0000388800000000, -0.0030581800000000 ] - [ -0.0000473100000000, -0.0000473100000000, -0.0000213800000000 ] - [ 0.0000715100000000, -0.0000539700000000, -0.0000957800000000 ] - [ 0.0243370400000000, 0.0243370400000000, -0.0476133300000000 ] - [ 0.0001526100000000, 0.0001740300000000, -0.0002766700000000 ] - [ 0.0001740300000000, 0.0001526100000000, -0.0002766700000000 ] - [ 0.0001732900000000, 0.0001732900000000, -0.0002573100000000 ] - [ -0.0012605500000000, -0.0016781300000000, 0.0026830700000000 ] - [ 0.0000244400000000, -0.0000622900000000, -0.0001641700000000 ] - [ -0.0000031100000000, 0.0000815100000000, -0.0001187600000000 ] - [ 0.0000541900000000, -0.0000079200000000, -0.0001490900000000 ] - [ -0.0000104000000000, -0.0000385000000000, 0.0001778100000000 ] - [ 0.0001150100000000, 0.0001150100000000, 0.0017786600000000 ] - [ 0.0000134300000000, 0.0000134300000000, 0.0001801400000000 ] - [ -0.0000385000000000, -0.0000104000000000, 0.0001778100000000 ] - [ 0.0000815100000000, -0.0000031100000000, -0.0001187600000000 ] - [ -0.0016781300000000, -0.0012605500000000, 0.0026830700000000 ] - [ -0.0000079200000000, 0.0000541900000000, -0.0001490900000000 ] - [ -0.0000622900000000, 0.0000244400000000, -0.0001641700000000 ] - [ 0.0003425800000000, 0.0003425800000000, -0.0000854900000000 ] - [ -0.0000747200000000, 0.0000557300000000, -0.0001366100000000 ] - [ 0.0000557300000000, -0.0000747200000000, -0.0001366100000000 ] - [ -0.0000160900000000, -0.0000160900000000, -0.0001333000000000 ] - [ -0.0001260200000000, -0.0001260200000000, 0.0002414000000000 ] - [ -0.0000757700000000, -0.0001895300000000, 0.0002869900000000 ] - [ -0.0001895300000000, -0.0000757700000000, 0.0002869900000000 ] - [ -0.0000992200000000, -0.0000992200000000, 0.0002748500000000 ] - [ 0.0001506300000000, 0.0002996500000000, 0.0004030700000000 ] - [ 0.0000752100000000, 0.0000752100000000, 0.0004582300000000 ] - [ 0.0001602000000000, 0.0001602000000000, 0.0004579700000000 ] - [ 0.0002996500000000, 0.0001506300000000, 0.0004030700000000 ] - [ 0.0003022900000000, 0.0015614100000000, 0.0033603800000000 ] - [ 0.0002146900000000, -0.0001833800000000, 0.0002482200000000 ] - [ 0.0000004500000000, -0.0001409900000000, 0.0005369400000000 ] - [ 0.0001767100000000, -0.0001367000000000, 0.0002641900000000 ] - [ -0.0001574700000000, -0.0001764600000000, -0.0004147400000000 ] - [ 0.0014941100000000, 0.0014941100000000, -0.0022403900000000 ] - [ -0.0000682100000000, -0.0000682100000000, -0.0005192800000000 ] - [ -0.0001764600000000, -0.0001574700000000, -0.0004147400000000 ] - [ -0.0001116000000000, -0.0001116000000000, 0.0010728200000000 ] - [ 0.0000462500000000, -0.0000037000000000, 0.0001944100000000 ] - [ -0.0000037000000000, 0.0000462500000000, 0.0001944100000000 ] - [ 0.0000582700000000, 0.0000582700000000, 0.0001655600000000 ] - [ -0.0000140500000000, -0.0000996200000000, -0.0000254400000000 ] - [ -0.0000477100000000, -0.0000477100000000, 0.0000267700000000 ] - [ 0.0003696900000000, 0.0003696900000000, -0.0004004700000000 ] - [ -0.0000996200000000, -0.0000140500000000, -0.0000254400000000 ] - [ 0.0001564200000000, -0.0001042100000000, 0.0001608000000000 ] - [ 0.0000600600000000, 0.0000275200000000, 0.0001225300000000 ] - [ 0.0001858000000000, 0.0002899700000000, 0.0008214300000000 ] - [ 0.0000153200000000, -0.0000096400000000, 0.0001789200000000 ] - [ -0.0004181300000000, -0.0005162100000000, -0.0007329500000000 ] - [ -0.0000520000000000, -0.0001079800000000, -0.0007276100000000 ] - [ 0.0001224100000000, -0.0001335700000000, -0.0002696000000000 ] - [ 0.0001476900000000, -0.0000603800000000, -0.0002698000000000 ] - [ -0.0001079800000000, -0.0000520000000000, -0.0007276100000000 ] - [ -0.0000603800000000, 0.0001476900000000, -0.0002698000000000 ] - [ -0.0005162100000000, -0.0004181300000000, -0.0007329500000000 ] - [ -0.0001335700000000, 0.0001224100000000, -0.0002696000000000 ] - [ 0.0002899700000000, 0.0001858000000000, 0.0008214300000000 ] - [ -0.0001042100000000, 0.0001564200000000, 0.0001608000000000 ] - [ -0.0000096400000000, 0.0000153200000000, 0.0001789200000000 ] - [ 0.0000275200000000, 0.0000600600000000, 0.0001225300000000 ] - [ -0.0001409900000000, 0.0000004500000000, 0.0005369400000000 ] - [ 0.0015614100000000, 0.0003022900000000, 0.0033603800000000 ] - [ -0.0001367000000000, 0.0001767100000000, 0.0002641900000000 ] - [ -0.0001833800000000, 0.0002146900000000, 0.0002482200000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000303200000000, -0.0000451000000000, -0.0002082800000000 ] - [ 0.0009680300000000, -0.0011230600000000, -0.0018379600000000 ] - [ 0.0000137800000000, 0.0000084100000000, -0.0001488800000000 ] - [ -0.0001921900000000, -0.0002345200000000, -0.0003914800000000 ] - [ 0.0008735000000000, -0.0007670800000000, -0.0008831000000000 ] - [ 0.0001781700000000, 0.0000333300000000, -0.0000984600000000 ] - [ -0.0000333400000000, -0.0000075700000000, 0.0000254900000000 ] - [ 0.0000045900000000, 0.0000053100000000, -0.0000073200000000 ] - [ 0.0000875100000000, 0.0000193500000000, 0.0001788100000000 ] - [ -0.0001512900000000, -0.0001363400000000, 0.0003887200000000 ] - [ 0.0000092900000000, 0.0000065800000000, 0.0001426000000000 ] - [ 0.0000905400000000, 0.0001261100000000, 0.0002742700000000 ] - [ -0.0011230600000000, 0.0009680300000000, -0.0018379600000000 ] - [ -0.0002345200000000, -0.0001921900000000, -0.0003914800000000 ] - [ -0.0000451000000000, 0.0000303200000000, -0.0002082800000000 ] - [ 0.0000084100000000, 0.0000137800000000, -0.0001488800000000 ] - [ -0.0001363400000000, -0.0001512900000000, 0.0003887200000000 ] - [ 0.0001261100000000, 0.0000905400000000, 0.0002742700000000 ] - [ 0.0000193500000000, 0.0000875100000000, 0.0001788100000000 ] - [ 0.0000065800000000, 0.0000092900000000, 0.0001426000000000 ] - [ -0.0000075700000000, -0.0000333400000000, 0.0000254900000000 ] - [ -0.0007670800000000, 0.0008735000000000, -0.0008831000000000 ] - [ 0.0000053100000000, 0.0000045900000000, -0.0000073200000000 ] - [ 0.0000333300000000, 0.0001781700000000, -0.0000984600000000 ] - [ -0.0002171700000000, -0.0002171700000000, 0.0001390400000000 ] - [ -0.0000336800000000, 0.0000689800000000, -0.0000712500000000 ] - [ 0.0000689800000000, -0.0000336800000000, -0.0000712500000000 ] - [ -0.0000166800000000, -0.0000166800000000, 0.0000207900000000 ] - [ 0.0000401900000000, -0.0000340500000000, 0.0000166000000000 ] - [ -0.0011806700000000, -0.0011806700000000, -0.0050200500000000 ] - [ 0.0000410700000000, 0.0000410700000000, -0.0000361400000000 ] - [ -0.0000340500000000, 0.0000401900000000, 0.0000166000000000 ] - [ 0.0000371900000000, -0.0000165200000000, 0.0002560100000000 ] - [ 0.0000578900000000, 0.0000578900000000, 0.0026114600000000 ] - [ 0.0000394900000000, 0.0000394900000000, 0.0002732800000000 ] - [ -0.0000165200000000, 0.0000371900000000, 0.0002560100000000 ] - [ -0.0000171300000000, -0.0000171300000000, -0.0020028300000000 ] - [ -0.0000728600000000, -0.0000628200000000, -0.0003699300000000 ] - [ -0.0000628200000000, -0.0000728600000000, -0.0003699300000000 ] - [ 0.0002129400000000, 0.0002129400000000, -0.0003526100000000 ] - [ -0.0000900700000000, -0.0000900700000000, 0.0009978800000000 ] - [ 0.0000656600000000, -0.0000192300000000, 0.0004298200000000 ] - [ -0.0000192300000000, 0.0000656600000000, 0.0004298200000000 ] - [ 0.0000229500000000, 0.0000229500000000, 0.0001876100000000 ] - [ 0.0006478300000000, 0.0006478300000000, 0.0003702800000000 ] - [ -0.0000529200000000, 0.0000625000000000, 0.0001945000000000 ] - [ 0.0000625000000000, -0.0000529200000000, 0.0001945000000000 ] - [ 0.0000414500000000, 0.0000414500000000, 0.0001637000000000 ] - [ 0.0000419900000000, -0.0000583900000000, -0.0003531200000000 ] - [ 0.0266858900000000, 0.0266858900000000, -0.0298568600000000 ] - [ 0.0000721100000000, 0.0000721100000000, -0.0002296200000000 ] - [ -0.0000583900000000, 0.0000419900000000, -0.0003531200000000 ] - [ 0.0000542900000000, -0.0000715900000000, 0.0000943400000000 ] - [ 0.0000376500000000, 0.0000376500000000, 0.0030778000000000 ] - [ 0.0000477800000000, 0.0000477800000000, 0.0000204900000000 ] - [ -0.0000715900000000, 0.0000542900000000, 0.0000943400000000 ] - [ -0.0249696900000000, -0.0249696900000000, 0.0472288300000000 ] - [ 0.0001257900000000, 0.0001042800000000, -0.0002937600000000 ] - [ 0.0001042800000000, 0.0001257900000000, -0.0002937600000000 ] - [ 0.0001043800000000, 0.0001043800000000, -0.0003134700000000 ] - [ 0.0013177800000000, 0.0016703900000000, -0.0030533400000000 ] - [ 0.0000343500000000, 0.0000037100000000, -0.0001570600000000 ] - [ 0.0000622800000000, -0.0001398700000000, -0.0002020200000000 ] - [ 0.0000043300000000, -0.0000511300000000, -0.0001717800000000 ] - [ -0.0000488400000000, -0.0000202900000000, 0.0001433800000000 ] - [ -0.0001726300000000, -0.0001726300000000, -0.0014613600000000 ] - [ -0.0000726800000000, -0.0000726800000000, 0.0001412500000000 ] - [ -0.0000202900000000, -0.0000488400000000, 0.0001433800000000 ] - [ -0.0001398700000000, 0.0000622800000000, -0.0002020200000000 ] - [ 0.0016703900000000, 0.0013177800000000, -0.0030533400000000 ] - [ -0.0000511300000000, 0.0000043300000000, -0.0001717800000000 ] - [ 0.0000037100000000, 0.0000343500000000, -0.0001570600000000 ] - [ -0.0003948200000000, -0.0003948200000000, -0.0002580200000000 ] - [ 0.0000163100000000, -0.0001151400000000, -0.0001815400000000 ] - [ -0.0001151400000000, 0.0000163100000000, -0.0001815400000000 ] - [ -0.0000427500000000, -0.0000427500000000, -0.0001865500000000 ] - [ -0.0001390600000000, -0.0001390600000000, 0.0003194600000000 ] - [ -0.0002017300000000, -0.0000882000000000, 0.0002820500000000 ] - [ -0.0000882000000000, -0.0002017300000000, 0.0002820500000000 ] - [ -0.0001795000000000, -0.0001795000000000, 0.0002949700000000 ] - [ 0.0001277200000000, -0.0000208500000000, 0.0001663000000000 ] - [ 0.0002023600000000, 0.0002023600000000, 0.0001101800000000 ] - [ 0.0001183100000000, 0.0001183100000000, 0.0001098400000000 ] - [ -0.0000208500000000, 0.0001277200000000, 0.0001663000000000 ] - [ -0.0000304600000000, -0.0018228800000000, -0.0027704800000000 ] - [ 0.0000628200000000, -0.0000939300000000, 0.0003221500000000 ] - [ 0.0002785300000000, -0.0001381600000000, 0.0000328200000000 ] - [ 0.0001016700000000, -0.0001418600000000, 0.0003061700000000 ] - [ -0.0001206000000000, -0.0001021100000000, -0.0001561700000000 ] - [ -0.0017842400000000, -0.0017842400000000, 0.0016875700000000 ] - [ -0.0002101600000000, -0.0002101600000000, -0.0000495900000000 ] - [ -0.0001021100000000, -0.0001206000000000, -0.0001561700000000 ] - [ 0.0001705400000000, 0.0001705400000000, -0.0007567000000000 ] - [ 0.0000127900000000, 0.0000631000000000, 0.0001266400000000 ] - [ 0.0000631000000000, 0.0000127900000000, 0.0001266400000000 ] - [ 0.0000006600000000, 0.0000006600000000, 0.0001559300000000 ] - [ 0.0000724400000000, 0.0001580900000000, -0.0002929300000000 ] - [ 0.0001067300000000, 0.0001067300000000, -0.0003480400000000 ] - [ -0.0003149600000000, -0.0003149600000000, 0.0000836400000000 ] - [ 0.0001580900000000, 0.0000724400000000, -0.0002929300000000 ] - [ -0.0002141700000000, 0.0001634400000000, 0.0001567700000000 ] - [ -0.0001185800000000, 0.0000307300000000, 0.0001984500000000 ] - [ -0.0002457000000000, -0.0002330500000000, -0.0005078200000000 ] - [ -0.0000729100000000, 0.0000670500000000, 0.0001416600000000 ] - [ 0.0007020600000000, 0.0002402100000000, 0.0001564900000000 ] - [ 0.0003243400000000, -0.0001660400000000, 0.0001616300000000 ] - [ 0.0001571100000000, -0.0001459400000000, -0.0003000800000000 ] - [ 0.0001296600000000, -0.0002194600000000, -0.0003000100000000 ] - [ -0.0001660400000000, 0.0003243400000000, 0.0001616300000000 ] - [ -0.0002194600000000, 0.0001296600000000, -0.0003000100000000 ] - [ 0.0002402100000000, 0.0007020600000000, 0.0001564900000000 ] - [ -0.0001459400000000, 0.0001571100000000, -0.0003000800000000 ] - [ -0.0002330500000000, -0.0002457000000000, -0.0005078200000000 ] - [ 0.0001634400000000, -0.0002141700000000, 0.0001567700000000 ] - [ 0.0000670500000000, -0.0000729100000000, 0.0001416600000000 ] - [ 0.0000307300000000, -0.0001185800000000, 0.0001984500000000 ] - [ -0.0001381600000000, 0.0002785300000000, 0.0000328200000000 ] - [ -0.0018228800000000, -0.0000304600000000, -0.0027704800000000 ] - [ -0.0001418600000000, 0.0001016700000000, 0.0003061700000000 ] - [ -0.0000939300000000, 0.0000628200000000, 0.0003221500000000 ]- atom: 61 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001482800000000, -0.0000100200000000, -0.0001374800000000 ] - [ 0.0004712700000000, 0.0003124000000000, -0.0003538900000000 ] - [ -0.0001512100000000, 0.0000147000000000, -0.0001289700000000 ] - [ 0.0019797100000000, 0.0035914600000000, 0.0018094400000000 ] - [ 0.0000333700000000, 0.0000100400000000, 0.0002016900000000 ] - [ -0.0002645700000000, 0.0001144900000000, -0.0001017200000000 ] - [ -0.0000060800000000, 0.0000075700000000, 0.0000156100000000 ] - [ 0.0000004600000000, -0.0000006300000000, -0.0000041600000000 ] - [ -0.0000949400000000, -0.0000169900000000, 0.0001330700000000 ] - [ 0.0001973100000000, -0.0000799800000000, 0.0001292700000000 ] - [ -0.0001323500000000, 0.0000005000000000, 0.0001323600000000 ] - [ 0.0002155200000000, -0.0000245100000000, 0.0000191300000000 ] - [ 0.0050677100000000, 0.0031495900000000, -0.0028284800000000 ] - [ -0.0004960200000000, -0.0001338500000000, -0.0002392500000000 ] - [ -0.0000003400000000, 0.0000231300000000, -0.0001085100000000 ] - [ 0.0000015400000000, 0.0000145000000000, -0.0001583900000000 ] - [ -0.0001218700000000, -0.0000273600000000, -0.0000924900000000 ] - [ -0.0001508500000000, 0.0000486900000000, 0.0001686700000000 ] - [ 0.0000042800000000, 0.0000230500000000, 0.0001189200000000 ] - [ -0.0000000900000000, -0.0000062200000000, 0.0001403000000000 ] - [ -0.0001148200000000, -0.0000158800000000, 0.0000135700000000 ] - [ 0.0001849300000000, 0.0000199400000000, -0.0000150200000000 ] - [ -0.0001320600000000, 0.0000242800000000, 0.0000065500000000 ] - [ 0.0002283700000000, -0.0001624000000000, -0.0000017500000000 ] - [ -0.0000098800000000, -0.0001076000000000, 0.0000054600000000 ] - [ -0.0001488600000000, 0.0001422600000000, -0.0001132200000000 ] - [ -0.0000043100000000, 0.0000681100000000, 0.0000736800000000 ] - [ -0.0000890800000000, -0.0001013500000000, 0.0000699900000000 ] - [ -0.0001098900000000, -0.0000404500000000, 0.0000360200000000 ] - [ 0.0003594800000000, 0.0003987400000000, 0.0003702100000000 ] - [ -0.0000828900000000, -0.0000007900000000, -0.0000031600000000 ] - [ 0.0000985800000000, 0.0000162900000000, 0.0000018700000000 ] - [ -0.0002067900000000, -0.0000199200000000, 0.0001435400000000 ] - [ 0.0013708600000000, 0.0009975800000000, -0.0002729900000000 ] - [ -0.0001909900000000, -0.0000021100000000, 0.0002163500000000 ] - [ 0.0002164900000000, 0.0000004300000000, 0.0001770400000000 ] - [ -0.0002334100000000, -0.0002131300000000, 0.0002035900000000 ] - [ -0.0003832000000000, 0.0002743500000000, -0.0003045200000000 ] - [ -0.0001786700000000, 0.0001034900000000, 0.0002696200000000 ] - [ -0.0001435700000000, -0.0003349300000000, -0.0005592900000000 ] - [ -0.0000702300000000, -0.0000827900000000, 0.0001368900000000 ] - [ -0.0001408700000000, 0.0001441600000000, 0.0003337600000000 ] - [ -0.0002357800000000, 0.0003944100000000, -0.0003568800000000 ] - [ -0.0002745300000000, -0.0002845700000000, 0.0000452000000000 ] - [ -0.0002884700000000, -0.0001370400000000, -0.0004290800000000 ] - [ -0.0003246100000000, 0.0002273900000000, 0.0003239500000000 ] - [ -0.0005890300000000, 0.0004529900000000, -0.0002882400000000 ] - [ -0.0000996300000000, -0.0002037000000000, 0.0003184900000000 ] - [ -0.0004296500000000, -0.0000333100000000, -0.0001689100000000 ] - [ 0.0210847000000000, -0.0151979400000000, 0.0156043700000000 ] - [ -0.0002279200000000, 0.0000258600000000, -0.0001954700000000 ] - [ 0.0002167800000000, 0.0000567900000000, -0.0001876100000000 ] - [ -0.0002496200000000, 0.0000940800000000, -0.0001101400000000 ] - [ 0.0294411200000000, -0.0236559800000000, -0.0237335300000000 ] - [ -0.0001762400000000, 0.0000107500000000, -0.0000176300000000 ] - [ 0.0001358000000000, 0.0000442100000000, -0.0000037700000000 ] - [ -0.0011715600000000, 0.0010381300000000, -0.0015771300000000 ] - [ 0.0003691600000000, 0.0002050700000000, -0.0002909200000000 ] - [ -0.0000099600000000, 0.0000858300000000, -0.0003186400000000 ] - [ 0.0002781200000000, 0.0001607500000000, -0.0002606800000000 ] - [ -0.0603662900000000, 0.0360522000000000, 0.0081648700000000 ] - [ 0.0001927000000000, -0.0000596200000000, -0.0001004000000000 ] - [ -0.0000808500000000, -0.0000599800000000, -0.0001955300000000 ] - [ 0.0001313600000000, -0.0000283000000000, -0.0000998900000000 ] - [ 0.0001019400000000, 0.0000000400000000, 0.0002328300000000 ] - [ -0.0010790200000000, -0.0010642300000000, -0.0007328400000000 ] - [ 0.0000729600000000, -0.0000148500000000, 0.0001618600000000 ] - [ -0.0001195200000000, -0.0000409100000000, 0.0001151500000000 ] - [ 0.0002778900000000, -0.0000267200000000, -0.0001231300000000 ] - [ 0.0030986900000000, -0.0056880600000000, -0.0006975100000000 ] - [ 0.0001154500000000, -0.0000186800000000, -0.0001763900000000 ] - [ -0.0001044200000000, -0.0000271800000000, -0.0000982300000000 ] - [ 0.0003478400000000, 0.0002971400000000, -0.0001627900000000 ] - [ 0.0001620400000000, -0.0001948100000000, -0.0002297500000000 ] - [ 0.0003442700000000, -0.0004146400000000, -0.0002376500000000 ] - [ 0.0001622300000000, 0.0001947300000000, -0.0002196400000000 ] - [ -0.0000154200000000, 0.0000336200000000, 0.0005026800000000 ] - [ -0.0000287500000000, -0.0001393300000000, 0.0003298500000000 ] - [ -0.0002450500000000, -0.0003205500000000, 0.0004701800000000 ] - [ 0.0000161000000000, 0.0000014800000000, 0.0003745900000000 ] - [ 0.0003564900000000, 0.0001628500000000, 0.0004188200000000 ] - [ 0.0005620800000000, 0.0006451700000000, 0.0000242200000000 ] - [ 0.0001980400000000, 0.0001896800000000, 0.0002866500000000 ] - [ 0.0001120600000000, 0.0000318300000000, 0.0003237300000000 ] - [ -0.0002412000000000, -0.0001742900000000, 0.0004261100000000 ] - [ 0.0003157400000000, -0.0001854300000000, 0.0002688900000000 ] - [ 0.0000282200000000, -0.0001070100000000, 0.0003190900000000 ] - [ 0.0002549000000000, -0.0001631300000000, 0.0002570100000000 ] - [ 0.0002276900000000, -0.0001778600000000, -0.0003959600000000 ] - [ 0.0002746400000000, -0.0006650400000000, 0.0013935100000000 ] - [ -0.0000061700000000, -0.0001167500000000, -0.0003071100000000 ] - [ -0.0002702000000000, -0.0002099000000000, -0.0002527100000000 ] - [ -0.0014555000000000, 0.0010613300000000, 0.0019270200000000 ] - [ 0.0001440700000000, 0.0000403900000000, 0.0001452900000000 ] - [ -0.0000815800000000, 0.0000001300000000, 0.0001883100000000 ] - [ 0.0001003000000000, 0.0000152400000000, 0.0001052900000000 ] - [ 0.0002641700000000, -0.0002977800000000, -0.0002376000000000 ] - [ 0.0002683100000000, 0.0004217400000000, 0.0000034100000000 ] - [ 0.0002632300000000, 0.0001953500000000, -0.0000854500000000 ] - [ 0.0002638500000000, -0.0001943600000000, -0.0002224800000000 ] - [ 0.0002612000000000, -0.0002914200000000, 0.0002424000000000 ] - [ 0.0000914600000000, 0.0000783500000000, 0.0001969900000000 ] - [ 0.0000121900000000, 0.0000792900000000, 0.0002092200000000 ] - [ 0.0000339000000000, -0.0000148100000000, 0.0001695500000000 ] - [ 0.0002533400000000, 0.0001402200000000, -0.0004141600000000 ] - [ 0.0003309500000000, -0.0003128900000000, 0.0000574000000000 ] - [ 0.0002455400000000, -0.0002528900000000, -0.0003638000000000 ] - [ 0.0000731900000000, -0.0000263100000000, -0.0003289900000000 ] - [ 0.0005352200000000, -0.0003011700000000, -0.0006438500000000 ] - [ 0.0000299000000000, 0.0002061600000000, -0.0002394500000000 ] - [ -0.0002382900000000, 0.0002903500000000, -0.0003706700000000 ] - [ 0.0000208900000000, 0.0000168100000000, -0.0002987500000000 ] - [ 0.0000436600000000, 0.0000486400000000, 0.0001970100000000 ] - [ 0.0001290600000000, -0.0001363000000000, 0.0000832200000000 ] - [ 0.0001276100000000, -0.0001350200000000, 0.0002181200000000 ] - [ 0.0000428100000000, 0.0000768600000000, 0.0002267700000000 ] - [ -0.0000081900000000, 0.0001256700000000, 0.0003050400000000 ] - [ -0.0003340300000000, -0.0002219300000000, 0.0004279700000000 ] - [ -0.0000136600000000, 0.0000892900000000, 0.0003286500000000 ] - [ -0.0002724800000000, 0.0001850200000000, 0.0002763800000000 ]- atom: 61 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001482800000000, 0.0000101500000000, -0.0001394000000000 ] - [ -0.0004687300000000, -0.0003125900000000, 0.0000746900000000 ] - [ 0.0001522400000000, -0.0000143700000000, -0.0001475700000000 ] - [ -0.0020054800000000, -0.0035644900000000, -0.0020779900000000 ] - [ -0.0000357200000000, -0.0000068500000000, -0.0002030800000000 ] - [ 0.0002676700000000, -0.0001160300000000, 0.0001027400000000 ] - [ 0.0000059700000000, -0.0000090100000000, -0.0000156800000000 ] - [ -0.0000003200000000, 0.0000010900000000, 0.0000042500000000 ] - [ 0.0000947200000000, 0.0000169500000000, 0.0001438100000000 ] - [ -0.0001967200000000, 0.0000787600000000, 0.0001480100000000 ] - [ 0.0001340500000000, -0.0000004700000000, 0.0001444000000000 ] - [ -0.0002178200000000, 0.0000252900000000, 0.0002570400000000 ] - [ -0.0052386600000000, -0.0032506100000000, 0.0026605600000000 ] - [ 0.0004971400000000, 0.0001318800000000, -0.0000392100000000 ] - [ 0.0000005300000000, -0.0000247600000000, -0.0001687300000000 ] - [ -0.0000012900000000, -0.0000140600000000, -0.0001186900000000 ] - [ 0.0001214600000000, 0.0000299200000000, 0.0003709500000000 ] - [ 0.0001527400000000, -0.0000494800000000, 0.0001083500000000 ] - [ -0.0000045300000000, -0.0000245500000000, 0.0001581100000000 ] - [ 0.0000002500000000, 0.0000066100000000, 0.0001366400000000 ] - [ 0.0001147500000000, 0.0000158800000000, -0.0000137200000000 ] - [ -0.0001834000000000, -0.0000230900000000, 0.0000157000000000 ] - [ 0.0001338800000000, -0.0000246400000000, -0.0000064300000000 ] - [ -0.0002311900000000, 0.0001638500000000, 0.0000033800000000 ] - [ 0.0000082600000000, 0.0001075100000000, -0.0000070600000000 ] - [ 0.0001492200000000, -0.0001422900000000, 0.0001129300000000 ] - [ 0.0000076800000000, -0.0000737900000000, -0.0000769000000000 ] - [ 0.0000905500000000, 0.0001017600000000, -0.0000698300000000 ] - [ 0.0001107400000000, 0.0000420100000000, -0.0000370600000000 ] - [ -0.0003578600000000, -0.0003994100000000, -0.0003679100000000 ] - [ 0.0000830900000000, 0.0000003500000000, 0.0000047100000000 ] - [ -0.0000992500000000, -0.0000170100000000, -0.0000027900000000 ] - [ 0.0002081400000000, 0.0000203500000000, 0.0002773800000000 ] - [ -0.0013767100000000, -0.0009950700000000, 0.0006910200000000 ] - [ 0.0001915800000000, 0.0000013300000000, 0.0002027000000000 ] - [ -0.0002176700000000, -0.0000011700000000, 0.0002455600000000 ] - [ 0.0002312200000000, 0.0002129700000000, -0.0006245300000000 ] - [ 0.0003825900000000, -0.0002743300000000, -0.0001169000000000 ] - [ 0.0001879600000000, -0.0001020500000000, -0.0006891900000000 ] - [ 0.0001468900000000, 0.0003363900000000, 0.0001359600000000 ] - [ 0.0000672400000000, 0.0000798300000000, 0.0002853500000000 ] - [ 0.0001413700000000, -0.0001444600000000, 0.0000868100000000 ] - [ 0.0002403800000000, -0.0004018500000000, 0.0007819600000000 ] - [ 0.0002763700000000, 0.0002860600000000, 0.0003748100000000 ] - [ 0.0002880900000000, 0.0001368600000000, 0.0004304300000000 ] - [ 0.0003228200000000, -0.0002266800000000, -0.0003223200000000 ] - [ 0.0006056400000000, -0.0004570300000000, 0.0002906000000000 ] - [ 0.0001023400000000, 0.0002046900000000, -0.0003170800000000 ] - [ 0.0004326100000000, 0.0000338700000000, -0.0002497600000000 ] - [ -0.0209538900000000, 0.0148477200000000, -0.0156125600000000 ] - [ 0.0002291900000000, -0.0000267300000000, -0.0002272600000000 ] - [ -0.0002179700000000, -0.0000564300000000, -0.0002335100000000 ] - [ 0.0002512200000000, -0.0000943700000000, 0.0001104700000000 ] - [ -0.0292791400000000, 0.0231674900000000, 0.0231573500000000 ] - [ 0.0001771700000000, -0.0000116100000000, 0.0000185300000000 ] - [ -0.0001376700000000, -0.0000443600000000, 0.0000036100000000 ] - [ 0.0014480400000000, -0.0007522400000000, 0.0010019900000000 ] - [ -0.0000914600000000, 0.0000738600000000, -0.0002798400000000 ] - [ 0.0002910900000000, 0.0001929900000000, -0.0002522500000000 ] - [ -0.0000004900000000, 0.0001180500000000, -0.0003097100000000 ] - [ 0.0602956800000000, -0.0351241800000000, -0.0084530700000000 ] - [ -0.0001338500000000, -0.0000001100000000, -0.0002201300000000 ] - [ 0.0001421000000000, -0.0000000900000000, -0.0001246500000000 ] - [ -0.0000717800000000, -0.0000315200000000, -0.0002201800000000 ] - [ -0.0001622800000000, -0.0000600800000000, 0.0000862400000000 ] - [ 0.0010197300000000, 0.0010068100000000, 0.0010418400000000 ] - [ -0.0001330800000000, -0.0000444700000000, 0.0001587100000000 ] - [ 0.0000600000000000, -0.0000192000000000, 0.0002052200000000 ] - [ -0.0003388200000000, 0.0000865500000000, -0.0001972700000000 ] - [ -0.0031090900000000, 0.0056486600000000, 0.0003873900000000 ] - [ -0.0001757000000000, 0.0000791700000000, -0.0001427500000000 ] - [ 0.0000457700000000, 0.0000856100000000, -0.0002214300000000 ] - [ -0.0004076900000000, -0.0003556600000000, -0.0001583500000000 ] - [ -0.0002216600000000, 0.0001357300000000, -0.0000897700000000 ] - [ -0.0004112000000000, 0.0003657400000000, -0.0000816300000000 ] - [ -0.0002216000000000, -0.0002533900000000, -0.0000996800000000 ] - [ -0.0002582500000000, -0.0003082500000000, 0.0000703700000000 ] - [ -0.0002506700000000, -0.0001386400000000, 0.0002404700000000 ] - [ -0.0000326500000000, 0.0000460900000000, 0.0000985500000000 ] - [ -0.0002968900000000, -0.0002819400000000, 0.0001951200000000 ] - [ -0.0000822800000000, 0.0001147100000000, 0.0001503800000000 ] - [ -0.0002828600000000, -0.0003662000000000, 0.0005465300000000 ] - [ 0.0000828800000000, 0.0000912000000000, 0.0002826200000000 ] - [ 0.0001666400000000, 0.0002475100000000, 0.0002461700000000 ] - [ 0.0005224900000000, -0.0001065500000000, 0.0001434600000000 ] - [ -0.0000387600000000, -0.0000933500000000, 0.0003014900000000 ] - [ 0.0002512900000000, -0.0001717000000000, 0.0002515100000000 ] - [ 0.0000237800000000, -0.0001159800000000, 0.0003138600000000 ] - [ -0.0005092000000000, -0.0001007300000000, -0.0001735800000000 ] - [ -0.0005633300000000, 0.0003901700000000, -0.0019537100000000 ] - [ -0.0002733300000000, -0.0001615800000000, -0.0002630200000000 ] - [ -0.0000085400000000, -0.0000694500000000, -0.0003179100000000 ] - [ 0.0015107000000000, -0.0010096500000000, -0.0016186800000000 ] - [ -0.0000852800000000, 0.0000190700000000, 0.0001742600000000 ] - [ 0.0001420800000000, 0.0000598600000000, 0.0001310500000000 ] - [ -0.0000412700000000, 0.0000448800000000, 0.0002149500000000 ] - [ -0.0002090600000000, 0.0003549700000000, -0.0000816100000000 ] - [ -0.0002045900000000, -0.0003586000000000, -0.0003230000000000 ] - [ -0.0002033900000000, -0.0001352500000000, -0.0002346500000000 ] - [ -0.0002026900000000, 0.0002534700000000, -0.0000972600000000 ] - [ -0.0003263300000000, 0.0003556000000000, 0.0000766400000000 ] - [ -0.0001519100000000, -0.0000193300000000, 0.0001226100000000 ] - [ -0.0000722900000000, -0.0000183600000000, 0.0001098700000000 ] - [ -0.0000940500000000, 0.0000746900000000, 0.0001496200000000 ] - [ 0.0000265100000000, -0.0004216700000000, -0.0001551600000000 ] - [ -0.0000512400000000, 0.0000343300000000, -0.0006258400000000 ] - [ 0.0000304500000000, -0.0000238400000000, -0.0002081200000000 ] - [ 0.0002047500000000, -0.0002551100000000, -0.0002417200000000 ] - [ -0.0008333500000000, 0.0005908200000000, 0.0000946700000000 ] - [ -0.0003109400000000, 0.0000712700000000, -0.0003291300000000 ] - [ -0.0000398300000000, -0.0000104500000000, -0.0001985300000000 ] - [ -0.0003005700000000, 0.0002624700000000, -0.0002709700000000 ] - [ 0.0000169600000000, -0.0001081700000000, 0.0001215100000000 ] - [ -0.0000688000000000, 0.0000760400000000, 0.0002370700000000 ] - [ -0.0000705100000000, 0.0000772100000000, 0.0001020400000000 ] - [ 0.0000161700000000, -0.0001374600000000, 0.0000929000000000 ] - [ -0.0002711300000000, 0.0001532700000000, 0.0002658600000000 ] - [ 0.0000556000000000, 0.0005020000000000, 0.0001392800000000 ] - [ -0.0002663500000000, 0.0001907600000000, 0.0002416200000000 ] - [ -0.0000056600000000, 0.0000937000000000, 0.0002941000000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000049900000000, 0.0000217900000000, -0.0001300100000000 ] - [ -0.0001178000000000, 0.0004396700000000, 0.0001370600000000 ] - [ -0.0001058600000000, -0.0000270500000000, -0.0001294200000000 ] - [ 0.0018156800000000, 0.0028015000000000, 0.0013564900000000 ] - [ 0.0002650000000000, -0.0003198300000000, -0.0003009700000000 ] - [ -0.0004367700000000, 0.0002727800000000, -0.0003652700000000 ] - [ 0.0000341700000000, 0.0001085800000000, -0.0000423900000000 ] - [ -0.0000169500000000, 0.0000122300000000, -0.0000396900000000 ] - [ -0.0000142200000000, 0.0000166400000000, 0.0001447300000000 ] - [ 0.0001831000000000, -0.0003399300000000, 0.0000209200000000 ] - [ -0.0000774800000000, -0.0000051600000000, 0.0001521400000000 ] - [ 0.0000242100000000, 0.0002292300000000, -0.0000666300000000 ] - [ -0.0028015000000000, -0.0018156800000000, 0.0013564900000000 ] - [ -0.0004396700000000, 0.0001178000000000, 0.0001370600000000 ] - [ 0.0000270500000000, 0.0001058600000000, -0.0001294200000000 ] - [ -0.0000217900000000, 0.0000049900000000, -0.0001300100000000 ] - [ -0.0002292300000000, -0.0000242100000000, -0.0000666300000000 ] - [ 0.0003399300000000, -0.0001831000000000, 0.0000209200000000 ] - [ 0.0000051600000000, 0.0000774800000000, 0.0001521400000000 ] - [ -0.0000166400000000, 0.0000142200000000, 0.0001447300000000 ] - [ -0.0000122300000000, 0.0000169500000000, -0.0000396900000000 ] - [ -0.0002727800000000, 0.0004367700000000, -0.0003652700000000 ] - [ -0.0001085800000000, -0.0000341700000000, -0.0000423900000000 ] - [ 0.0003198300000000, -0.0002650000000000, -0.0003009700000000 ] - [ -0.0001761800000000, -0.0002040400000000, -0.0002039300000000 ] - [ -0.0000488100000000, 0.0000488100000000, -0.0000536100000000 ] - [ -0.0002828300000000, 0.0002828300000000, 0.0001458100000000 ] - [ 0.0002040400000000, 0.0001761800000000, -0.0002039300000000 ] - [ -0.0000311900000000, -0.0000290800000000, -0.0000303900000000 ] - [ -0.0003632600000000, 0.0003632600000000, -0.0007140300000000 ] - [ -0.0000289800000000, 0.0000289800000000, -0.0000405000000000 ] - [ 0.0000290800000000, 0.0000311900000000, -0.0000303900000000 ] - [ -0.0000916700000000, -0.0000848700000000, 0.0001434900000000 ] - [ -0.0002345300000000, 0.0002345300000000, -0.0025944900000000 ] - [ -0.0000739500000000, 0.0000739500000000, 0.0002206400000000 ] - [ 0.0000848700000000, 0.0000916700000000, 0.0001434900000000 ] - [ 0.0002587900000000, 0.0002660200000000, 0.0000421800000000 ] - [ -0.0001878700000000, 0.0001878700000000, -0.0000474800000000 ] - [ -0.0002206800000000, 0.0002206800000000, -0.0007656800000000 ] - [ -0.0002660200000000, -0.0002587900000000, 0.0000421800000000 ] - [ -0.0000850600000000, -0.0000441100000000, 0.0004204900000000 ] - [ -0.0000224100000000, 0.0000224100000000, 0.0001806600000000 ] - [ -0.0002079400000000, 0.0002079400000000, 0.0001886600000000 ] - [ 0.0000441100000000, 0.0000850600000000, 0.0004204900000000 ] - [ 0.0000396900000000, 0.0000347400000000, 0.0002949900000000 ] - [ -0.0000289800000000, 0.0000289800000000, 0.0003013100000000 ] - [ -0.0004127400000000, 0.0004127400000000, 0.0001435100000000 ] - [ -0.0000347400000000, -0.0000396900000000, 0.0002949900000000 ] - [ -0.0000280200000000, -0.0000887500000000, -0.0001809000000000 ] - [ 0.0138823100000000, -0.0138823100000000, 0.0213610500000000 ] - [ -0.0001080000000000, 0.0001080000000000, -0.0001177800000000 ] - [ 0.0000887500000000, 0.0000280200000000, -0.0001809000000000 ] - [ -0.0000592200000000, -0.0000992700000000, 0.0001902800000000 ] - [ -0.0214463200000000, 0.0214463200000000, 0.0299868800000000 ] - [ -0.0000600500000000, 0.0000600500000000, 0.0000528000000000 ] - [ 0.0000992700000000, 0.0000592200000000, 0.0001902800000000 ] - [ 0.0006908400000000, -0.0035533300000000, 0.0026016000000000 ] - [ 0.0002445500000000, 0.0001893200000000, -0.0002891600000000 ] - [ 0.0000147000000000, 0.0001235200000000, -0.0002437500000000 ] - [ 0.0002194300000000, 0.0001045900000000, -0.0002739300000000 ] - [ 0.0076336900000000, -0.0076336900000000, -0.0636012400000000 ] - [ 0.0000912500000000, 0.0000048500000000, -0.0002229800000000 ] - [ -0.0000048500000000, -0.0000912500000000, -0.0002229800000000 ] - [ 0.0000916900000000, -0.0000916900000000, -0.0002001100000000 ] - [ 0.0000424700000000, -0.0000021100000000, 0.0002170800000000 ] - [ -0.0008932900000000, 0.0017365500000000, 0.0020862000000000 ] - [ -0.0000294300000000, -0.0000863600000000, 0.0002036600000000 ] - [ -0.0000764200000000, -0.0000462200000000, 0.0001256300000000 ] - [ -0.0000680300000000, 0.0000931200000000, -0.0002928100000000 ] - [ 0.0005196100000000, -0.0005196100000000, -0.0001765300000000 ] - [ -0.0000137200000000, 0.0000137200000000, -0.0003544600000000 ] - [ -0.0000931200000000, 0.0000680300000000, -0.0002928100000000 ] - [ 0.0000472500000000, 0.0000476200000000, -0.0001429200000000 ] - [ 0.0000289600000000, -0.0001059300000000, -0.0002419500000000 ] - [ -0.0000274000000000, -0.0001983000000000, -0.0001397600000000 ] - [ 0.0000392700000000, 0.0000317600000000, -0.0002418200000000 ] - [ 0.0001629400000000, 0.0000446600000000, 0.0009454500000000 ] - [ -0.0001374300000000, -0.0001532600000000, 0.0003037000000000 ] - [ -0.0001539300000000, -0.0004223300000000, 0.0002826500000000 ] - [ -0.0002076800000000, -0.0002174300000000, 0.0002472700000000 ] - [ 0.0004223300000000, 0.0001539300000000, 0.0002826500000000 ] - [ -0.0000446600000000, -0.0001629400000000, 0.0009454500000000 ] - [ 0.0002174300000000, 0.0002076800000000, 0.0002472700000000 ] - [ 0.0001532600000000, 0.0001374300000000, 0.0003037000000000 ] - [ 0.0001856500000000, -0.0001856500000000, 0.0011958100000000 ] - [ 0.0002120900000000, -0.0001283400000000, 0.0003190000000000 ] - [ 0.0001283400000000, -0.0002120900000000, 0.0003190000000000 ] - [ 0.0001928500000000, -0.0001928500000000, 0.0002902400000000 ] - [ -0.0001235200000000, -0.0000147000000000, -0.0002437500000000 ] - [ 0.0035533300000000, -0.0006908400000000, 0.0026016000000000 ] - [ -0.0001045900000000, -0.0002194300000000, -0.0002739300000000 ] - [ -0.0001893200000000, -0.0002445500000000, -0.0002891600000000 ] - [ -0.0017365500000000, 0.0008932900000000, 0.0020862000000000 ] - [ 0.0000462200000000, 0.0000764200000000, 0.0001256300000000 ] - [ 0.0000021100000000, -0.0000424700000000, 0.0002170800000000 ] - [ 0.0000863600000000, 0.0000294300000000, 0.0002036600000000 ] - [ 0.0001983000000000, 0.0000274000000000, -0.0001397600000000 ] - [ -0.0000476200000000, -0.0000472500000000, -0.0001429200000000 ] - [ -0.0000317600000000, -0.0000392700000000, -0.0002418200000000 ] - [ 0.0001059300000000, -0.0000289600000000, -0.0002419500000000 ] - [ 0.0000497600000000, -0.0000497600000000, 0.0000030900000000 ] - [ 0.0000072900000000, -0.0000177700000000, 0.0000396400000000 ] - [ 0.0000177700000000, -0.0000072900000000, 0.0000396400000000 ] - [ -0.0000206800000000, 0.0000206800000000, 0.0001416600000000 ] - [ 0.0000377600000000, -0.0003145900000000, -0.0001520700000000 ] - [ 0.0004016000000000, -0.0004016000000000, -0.0005269000000000 ] - [ 0.0004353300000000, -0.0004353300000000, -0.0000944500000000 ] - [ 0.0003145900000000, -0.0000377600000000, -0.0001520700000000 ] - [ -0.0001248900000000, 0.0001248900000000, -0.0001867600000000 ] - [ 0.0000620600000000, 0.0003579000000000, -0.0002631500000000 ] - [ -0.0003579000000000, -0.0000620600000000, -0.0002631500000000 ] - [ -0.0000266600000000, 0.0000266600000000, -0.0002587600000000 ] - [ -0.0000369300000000, 0.0000063000000000, 0.0000703900000000 ] - [ -0.0000264500000000, 0.0000264500000000, 0.0000047500000000 ] - [ 0.0001074400000000, -0.0001074400000000, 0.0000049400000000 ] - [ -0.0000063000000000, 0.0000369300000000, 0.0000703900000000 ] - [ -0.0001139000000000, 0.0001968500000000, 0.0003025500000000 ] - [ -0.0003726900000000, 0.0003726900000000, 0.0018988400000000 ] - [ -0.0000669800000000, 0.0000669800000000, 0.0003048100000000 ] - [ -0.0001968500000000, 0.0001139000000000, 0.0003025500000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000050300000000, -0.0000213300000000, -0.0001482300000000 ] - [ 0.0001180300000000, -0.0004380800000000, -0.0004152500000000 ] - [ 0.0001027000000000, 0.0000262000000000, -0.0001489800000000 ] - [ -0.0017962100000000, -0.0027679300000000, -0.0016395100000000 ] - [ -0.0002649100000000, 0.0003145300000000, 0.0003040900000000 ] - [ 0.0004357000000000, -0.0002718500000000, 0.0003662900000000 ] - [ -0.0000334100000000, -0.0001058000000000, 0.0000435000000000 ] - [ 0.0000165200000000, -0.0000124100000000, 0.0000399200000000 ] - [ 0.0000143700000000, -0.0000162000000000, 0.0001334100000000 ] - [ -0.0001858800000000, 0.0003453400000000, 0.0002580800000000 ] - [ 0.0000761500000000, 0.0000050000000000, 0.0001258600000000 ] - [ -0.0000216400000000, -0.0002347100000000, 0.0003468500000000 ] - [ 0.0027679300000000, 0.0017962100000000, -0.0016395100000000 ] - [ 0.0004380800000000, -0.0001180300000000, -0.0004152500000000 ] - [ -0.0000262000000000, -0.0001027000000000, -0.0001489800000000 ] - [ 0.0000213300000000, -0.0000050300000000, -0.0001482300000000 ] - [ 0.0002347100000000, 0.0000216400000000, 0.0003468500000000 ] - [ -0.0003453400000000, 0.0001858800000000, 0.0002580800000000 ] - [ -0.0000050000000000, -0.0000761500000000, 0.0001258600000000 ] - [ 0.0000162000000000, -0.0000143700000000, 0.0001334100000000 ] - [ 0.0000124100000000, -0.0000165200000000, 0.0000399200000000 ] - [ 0.0002718500000000, -0.0004357000000000, 0.0003662900000000 ] - [ 0.0001058000000000, 0.0000334100000000, 0.0000435000000000 ] - [ -0.0003145300000000, 0.0002649100000000, 0.0003040900000000 ] - [ 0.0001788300000000, 0.0002065100000000, 0.0002062200000000 ] - [ 0.0000488600000000, -0.0000488600000000, 0.0000536100000000 ] - [ 0.0002728400000000, -0.0002728400000000, -0.0001412900000000 ] - [ -0.0002065100000000, -0.0001788300000000, 0.0002062200000000 ] - [ 0.0000307000000000, 0.0000288300000000, 0.0000308700000000 ] - [ 0.0003657800000000, -0.0003657800000000, 0.0007032000000000 ] - [ 0.0000285600000000, -0.0000285600000000, 0.0000420800000000 ] - [ -0.0000288300000000, -0.0000307000000000, 0.0000308700000000 ] - [ 0.0000900200000000, 0.0000835200000000, 0.0002766800000000 ] - [ 0.0002341000000000, -0.0002341000000000, 0.0030565300000000 ] - [ 0.0000723400000000, -0.0000723400000000, 0.0001972900000000 ] - [ -0.0000835200000000, -0.0000900200000000, 0.0002766800000000 ] - [ -0.0002573600000000, -0.0002638800000000, -0.0004587000000000 ] - [ 0.0001862800000000, -0.0001862800000000, -0.0003722300000000 ] - [ 0.0002047000000000, -0.0002047000000000, 0.0003280700000000 ] - [ 0.0002638800000000, 0.0002573600000000, -0.0004587000000000 ] - [ 0.0000894400000000, 0.0000485200000000, -0.0000026700000000 ] - [ 0.0000214600000000, -0.0000214600000000, 0.0002372400000000 ] - [ 0.0002156900000000, -0.0002156900000000, 0.0002404500000000 ] - [ -0.0000485200000000, -0.0000894400000000, -0.0000026700000000 ] - [ -0.0000381000000000, -0.0000322700000000, -0.0002991700000000 ] - [ 0.0000274500000000, -0.0000274500000000, -0.0003033300000000 ] - [ 0.0004126500000000, -0.0004126500000000, -0.0001616400000000 ] - [ 0.0000322700000000, 0.0000381000000000, -0.0002991700000000 ] - [ 0.0000265800000000, 0.0000861600000000, -0.0002386600000000 ] - [ -0.0132826400000000, 0.0132826400000000, -0.0211790800000000 ] - [ 0.0001046300000000, -0.0001046300000000, -0.0003014400000000 ] - [ -0.0000861600000000, -0.0000265800000000, -0.0002386600000000 ] - [ 0.0000584400000000, 0.0000977100000000, -0.0001924400000000 ] - [ 0.0221604100000000, -0.0221604100000000, -0.0306023100000000 ] - [ 0.0000583900000000, -0.0000583900000000, -0.0000546000000000 ] - [ -0.0000977100000000, -0.0000584400000000, -0.0001924400000000 ] - [ -0.0004128400000000, 0.0037954600000000, -0.0031352300000000 ] - [ 0.0000371100000000, 0.0000924000000000, -0.0002823900000000 ] - [ 0.0002630500000000, 0.0001541200000000, -0.0003273800000000 ] - [ 0.0000621700000000, 0.0001742100000000, -0.0002969800000000 ] - [ -0.0089817200000000, 0.0089817200000000, 0.0633353400000000 ] - [ -0.0000295600000000, -0.0000648500000000, -0.0000970800000000 ] - [ 0.0000648500000000, 0.0000295600000000, -0.0000970800000000 ] - [ -0.0000294500000000, 0.0000294500000000, -0.0001203800000000 ] - [ -0.0001028800000000, -0.0000581400000000, 0.0001050300000000 ] - [ 0.0008830100000000, -0.0018081400000000, -0.0018353100000000 ] - [ -0.0000313300000000, 0.0000244700000000, 0.0001183500000000 ] - [ 0.0000146800000000, -0.0000159200000000, 0.0001953000000000 ] - [ 0.0000072800000000, -0.0000312800000000, -0.0000278700000000 ] - [ -0.0005643000000000, 0.0005643000000000, -0.0001183000000000 ] - [ -0.0000464200000000, 0.0000464200000000, 0.0000317000000000 ] - [ 0.0000312800000000, -0.0000072800000000, -0.0000278700000000 ] - [ -0.0001074100000000, -0.0001070800000000, -0.0001750900000000 ] - [ -0.0000897300000000, 0.0000445300000000, -0.0000787000000000 ] - [ -0.0000305800000000, 0.0001294100000000, -0.0001722400000000 ] - [ -0.0000994000000000, -0.0000922000000000, -0.0000784800000000 ] - [ -0.0004504000000000, -0.0003304400000000, -0.0003835400000000 ] - [ -0.0001423300000000, -0.0001271000000000, 0.0002666400000000 ] - [ -0.0001279300000000, 0.0001455600000000, 0.0002788400000000 ] - [ -0.0000704800000000, -0.0000610600000000, 0.0003232500000000 ] - [ -0.0001455600000000, 0.0001279300000000, 0.0002788400000000 ] - [ 0.0003304400000000, 0.0004504000000000, -0.0003835400000000 ] - [ 0.0000610600000000, 0.0000704800000000, 0.0003232500000000 ] - [ 0.0001271000000000, 0.0001423300000000, 0.0002666400000000 ] - [ 0.0000894900000000, -0.0000894900000000, -0.0006335500000000 ] - [ 0.0000694300000000, -0.0001509400000000, 0.0002516600000000 ] - [ 0.0001509400000000, -0.0000694300000000, 0.0002516600000000 ] - [ 0.0000884800000000, -0.0000884800000000, 0.0002808600000000 ] - [ -0.0001541200000000, -0.0002630500000000, -0.0003273800000000 ] - [ -0.0037954600000000, 0.0004128400000000, -0.0031352300000000 ] - [ -0.0001742100000000, -0.0000621700000000, -0.0002969800000000 ] - [ -0.0000924000000000, -0.0000371100000000, -0.0002823900000000 ] - [ 0.0018081400000000, -0.0008830100000000, -0.0018353100000000 ] - [ 0.0000159200000000, -0.0000146800000000, 0.0001953000000000 ] - [ 0.0000581400000000, 0.0001028800000000, 0.0001050300000000 ] - [ -0.0000244700000000, 0.0000313300000000, 0.0001183500000000 ] - [ -0.0001294100000000, 0.0000305800000000, -0.0001722400000000 ] - [ 0.0001070800000000, 0.0001074100000000, -0.0001750900000000 ] - [ 0.0000922000000000, 0.0000994000000000, -0.0000784800000000 ] - [ -0.0000445300000000, 0.0000897300000000, -0.0000787000000000 ] - [ -0.0001149300000000, 0.0001149300000000, 0.0003062900000000 ] - [ -0.0000657300000000, 0.0000801600000000, 0.0002823500000000 ] - [ -0.0000801600000000, 0.0000657300000000, 0.0002823500000000 ] - [ -0.0000393900000000, 0.0000393900000000, 0.0001793000000000 ] - [ 0.0002415800000000, 0.0000349500000000, -0.0004198000000000 ] - [ -0.0001205000000000, 0.0001205000000000, -0.0000430100000000 ] - [ -0.0001418500000000, 0.0001418500000000, -0.0004695600000000 ] - [ -0.0000349500000000, -0.0002415800000000, -0.0004198000000000 ] - [ -0.0001479300000000, 0.0001479300000000, -0.0003596000000000 ] - [ -0.0003402100000000, -0.0000771900000000, -0.0003082200000000 ] - [ 0.0000771900000000, 0.0003402100000000, -0.0003082200000000 ] - [ -0.0002534000000000, 0.0002534000000000, -0.0003123500000000 ] - [ 0.0000957500000000, -0.0000679600000000, 0.0002512400000000 ] - [ 0.0000887600000000, -0.0000887600000000, 0.0003168700000000 ] - [ -0.0000477300000000, 0.0000477300000000, 0.0003169800000000 ] - [ 0.0000679600000000, -0.0000957500000000, 0.0002512400000000 ] - [ -0.0001661700000000, 0.0000842500000000, 0.0002683200000000 ] - [ 0.0000946200000000, -0.0000946200000000, -0.0013410400000000 ] - [ -0.0002122100000000, 0.0002122100000000, 0.0002662200000000 ] - [ -0.0000842500000000, 0.0001661700000000, 0.0002683200000000 ]