# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c2c1e6a4-3e3c-4689-9816-3ac16d9a7404/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 BaSm2PdO5 / P4/mbm (127) / materials id 8515](https://mdr.nims.go.jp/datasets/3f1b8a03-87d2-4a1d-ad23-1d3a49b1ffa6) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P4/mbm" number: 127 Hall_symbol: "-P 4 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.625995120000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.625995120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.859513390000000 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.640539300000000, 0.140539300000000, 0.253685290000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.359460700000000, 0.859460700000000, 0.253685290000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.140539300000000, 0.359460700000000, 0.253685290000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.859460700000000, 0.640539300000000, 0.253685290000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.640539300000000, 0.140539300000000, 0.746314710000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.859460700000000, 0.640539300000000, 0.746314710000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.359460700000000, 0.859460700000000, 0.746314710000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.140539300000000, 0.359460700000000, 0.746314710000000 ] mass: 15.999400 - symbol: Pd # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 - symbol: Pd # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 - symbol: Ba # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Sm # 15 coordinates: [ 0.172807980000000, 0.672807980000000, 0.500000000000000 ] mass: 150.360000 - symbol: Sm # 16 coordinates: [ 0.327192020000000, 0.172807980000000, 0.500000000000000 ] mass: 150.360000 - symbol: Sm # 17 coordinates: [ 0.672807980000000, 0.827192020000000, 0.500000000000000 ] mass: 150.360000 - symbol: Sm # 18 coordinates: [ 0.827192020000000, 0.327192020000000, 0.500000000000000 ] mass: 150.360000 reciprocal_lattice: # without 2pi - [ 0.150920726908112, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.150920726908112, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.170662635860962 ] # c*unit_cell: lattice: - [ 6.625995120000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.625995120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.859513390000000 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.640539300000000, 0.140539300000000, 0.253685290000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.359460700000000, 0.859460700000000, 0.253685290000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.140539300000000, 0.359460700000000, 0.253685290000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.859460700000000, 0.640539300000000, 0.253685290000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.640539300000000, 0.140539300000000, 0.746314710000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.859460700000000, 0.640539300000000, 0.746314710000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.359460700000000, 0.859460700000000, 0.746314710000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.140539300000000, 0.359460700000000, 0.746314710000000 ] mass: 15.999400 reduced_to: 10 - symbol: Pd # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 11 - symbol: Pd # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 12 - symbol: Ba # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 14 - symbol: Sm # 15 coordinates: [ 0.172807980000000, 0.672807980000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 15 - symbol: Sm # 16 coordinates: [ 0.327192020000000, 0.172807980000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 16 - symbol: Sm # 17 coordinates: [ 0.672807980000000, 0.827192020000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 17 - symbol: Sm # 18 coordinates: [ 0.827192020000000, 0.327192020000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 18supercell: lattice: - [ 13.251990240000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.251990240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.719026780000000 ] # c points: - symbol: O # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 17 coordinates: [ 0.320269650000000, 0.070269650000000, 0.126842645000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.820269650000000, 0.070269650000000, 0.126842645000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.320269650000000, 0.570269650000000, 0.126842645000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.820269650000000, 0.570269650000000, 0.126842645000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.320269650000000, 0.070269650000000, 0.626842645000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 22 coordinates: [ 0.820269650000000, 0.070269650000000, 0.626842645000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 23 coordinates: [ 0.320269650000000, 0.570269650000000, 0.626842645000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.820269650000000, 0.570269650000000, 0.626842645000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 25 coordinates: [ 0.179730350000000, 0.429730350000000, 0.126842645000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.679730350000000, 0.429730350000000, 0.126842645000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.179730350000000, 0.929730350000000, 0.126842645000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.679730350000000, 0.929730350000000, 0.126842645000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.179730350000000, 0.429730350000000, 0.626842645000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.679730350000000, 0.429730350000000, 0.626842645000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 31 coordinates: [ 0.179730350000000, 0.929730350000000, 0.626842645000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 32 coordinates: [ 0.679730350000000, 0.929730350000000, 0.626842645000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.070269650000000, 0.179730350000000, 0.126842645000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.570269650000000, 0.179730350000000, 0.126842645000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.070269650000000, 0.679730350000000, 0.126842645000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.570269650000000, 0.679730350000000, 0.126842645000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.070269650000000, 0.179730350000000, 0.626842645000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.570269650000000, 0.179730350000000, 0.626842645000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 39 coordinates: [ 0.070269650000000, 0.679730350000000, 0.626842645000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.570269650000000, 0.679730350000000, 0.626842645000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.429730350000000, 0.320269650000000, 0.126842645000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.929730350000000, 0.320269650000000, 0.126842645000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.429730350000000, 0.820269650000000, 0.126842645000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.929730350000000, 0.820269650000000, 0.126842645000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.429730350000000, 0.320269650000000, 0.626842645000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.929730350000000, 0.320269650000000, 0.626842645000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.429730350000000, 0.820269650000000, 0.626842645000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.929730350000000, 0.820269650000000, 0.626842645000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.320269650000000, 0.070269650000000, 0.373157355000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.820269650000000, 0.070269650000000, 0.373157355000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.320269650000000, 0.570269650000000, 0.373157355000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.820269650000000, 0.570269650000000, 0.373157355000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.320269650000000, 0.070269650000000, 0.873157355000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.820269650000000, 0.070269650000000, 0.873157355000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.320269650000000, 0.570269650000000, 0.873157355000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.820269650000000, 0.570269650000000, 0.873157355000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.429730350000000, 0.320269650000000, 0.373157355000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.929730350000000, 0.320269650000000, 0.373157355000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.429730350000000, 0.820269650000000, 0.373157355000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.929730350000000, 0.820269650000000, 0.373157355000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.429730350000000, 0.320269650000000, 0.873157355000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.929730350000000, 0.320269650000000, 0.873157355000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.429730350000000, 0.820269650000000, 0.873157355000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.929730350000000, 0.820269650000000, 0.873157355000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.179730350000000, 0.429730350000000, 0.373157355000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.679730350000000, 0.429730350000000, 0.373157355000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.179730350000000, 0.929730350000000, 0.373157355000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.679730350000000, 0.929730350000000, 0.373157355000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.179730350000000, 0.429730350000000, 0.873157355000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.679730350000000, 0.429730350000000, 0.873157355000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.179730350000000, 0.929730350000000, 0.873157355000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.679730350000000, 0.929730350000000, 0.873157355000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.070269650000000, 0.179730350000000, 0.373157355000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.570269650000000, 0.179730350000000, 0.373157355000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.070269650000000, 0.679730350000000, 0.373157355000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.570269650000000, 0.679730350000000, 0.373157355000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.070269650000000, 0.179730350000000, 0.873157355000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.570269650000000, 0.179730350000000, 0.873157355000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.070269650000000, 0.679730350000000, 0.873157355000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.570269650000000, 0.679730350000000, 0.873157355000000 ] mass: 15.999400 reduced_to: 73 - symbol: Pd # 81 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 82 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 83 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 84 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 89 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 89 - symbol: Pd # 90 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 89 - symbol: Pd # 91 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 89 - symbol: Pd # 92 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 89 - symbol: Pd # 93 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 89 - symbol: Pd # 94 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 89 - symbol: Pd # 95 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 89 - symbol: Pd # 96 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 89 - symbol: Ba # 97 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 102 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 103 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 104 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Sm # 113 coordinates: [ 0.086403990000000, 0.336403990000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 114 coordinates: [ 0.586403990000000, 0.336403990000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 115 coordinates: [ 0.086403990000000, 0.836403990000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 116 coordinates: [ 0.586403990000000, 0.836403990000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 117 coordinates: [ 0.086403990000000, 0.336403990000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 118 coordinates: [ 0.586403990000000, 0.336403990000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 119 coordinates: [ 0.086403990000000, 0.836403990000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 120 coordinates: [ 0.586403990000000, 0.836403990000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 121 coordinates: [ 0.163596010000000, 0.086403990000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 121 - symbol: Sm # 122 coordinates: [ 0.663596010000000, 0.086403990000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 121 - symbol: Sm # 123 coordinates: [ 0.163596010000000, 0.586403990000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 121 - symbol: Sm # 124 coordinates: [ 0.663596010000000, 0.586403990000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 121 - symbol: Sm # 125 coordinates: [ 0.163596010000000, 0.086403990000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 121 - symbol: Sm # 126 coordinates: [ 0.663596010000000, 0.086403990000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 121 - symbol: Sm # 127 coordinates: [ 0.163596010000000, 0.586403990000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 121 - symbol: Sm # 128 coordinates: [ 0.663596010000000, 0.586403990000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 121 - symbol: Sm # 129 coordinates: [ 0.336403990000000, 0.413596010000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 129 - symbol: Sm # 130 coordinates: [ 0.836403990000000, 0.413596010000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 129 - symbol: Sm # 131 coordinates: [ 0.336403990000000, 0.913596010000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 129 - symbol: Sm # 132 coordinates: [ 0.836403990000000, 0.913596010000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 129 - symbol: Sm # 133 coordinates: [ 0.336403990000000, 0.413596010000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 129 - symbol: Sm # 134 coordinates: [ 0.836403990000000, 0.413596010000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 129 - symbol: Sm # 135 coordinates: [ 0.336403990000000, 0.913596010000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 129 - symbol: Sm # 136 coordinates: [ 0.836403990000000, 0.913596010000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 129 - symbol: Sm # 137 coordinates: [ 0.413596010000000, 0.163596010000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 137 - symbol: Sm # 138 coordinates: [ 0.913596010000000, 0.163596010000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 137 - symbol: Sm # 139 coordinates: [ 0.413596010000000, 0.663596010000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 137 - symbol: Sm # 140 coordinates: [ 0.913596010000000, 0.663596010000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 137 - symbol: Sm # 141 coordinates: [ 0.413596010000000, 0.163596010000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 137 - symbol: Sm # 142 coordinates: [ 0.913596010000000, 0.163596010000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 137 - symbol: Sm # 143 coordinates: [ 0.413596010000000, 0.663596010000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 137 - symbol: Sm # 144 coordinates: [ 0.913596010000000, 0.663596010000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 137born_effective_charge:- # 1 (O) - [ -2.998698570000000, -0.352523310000000, 0.000000000000000 ] - [ 0.352523310000000, -2.998698570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.199766900000000 ]- # 2 (O) - [ -2.998698570000000, 0.352523310000000, 0.000000000000000 ] - [ -0.352523310000000, -2.998698570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.199766900000000 ]- # 3 (O) - [ -2.182470380000000, -0.323136280000000, -0.417456300000000 ] - [ -0.323136280000000, -2.182470380000000, -0.417456300000000 ] - [ -0.623176070000000, -0.623176070000000, -2.815366220000000 ]- # 4 (O) - [ -2.182470380000000, -0.323136280000000, 0.417456300000000 ] - [ -0.323136280000000, -2.182470380000000, 0.417456300000000 ] - [ 0.623176070000000, 0.623176070000000, -2.815366220000000 ]- # 5 (O) - [ -2.182470380000000, 0.323136280000000, -0.417456300000000 ] - [ 0.323136280000000, -2.182470380000000, 0.417456300000000 ] - [ -0.623176070000000, 0.623176070000000, -2.815366220000000 ]- # 6 (O) - [ -2.182470380000000, 0.323136280000000, 0.417456300000000 ] - [ 0.323136280000000, -2.182470380000000, -0.417456300000000 ] - [ 0.623176070000000, -0.623176070000000, -2.815366220000000 ]- # 7 (O) - [ -2.182470380000000, -0.323136280000000, 0.417456300000000 ] - [ -0.323136280000000, -2.182470380000000, 0.417456300000000 ] - [ 0.623176070000000, 0.623176070000000, -2.815366220000000 ]- # 8 (O) - [ -2.182470380000000, 0.323136280000000, -0.417456300000000 ] - [ 0.323136280000000, -2.182470380000000, 0.417456300000000 ] - [ -0.623176070000000, 0.623176070000000, -2.815366220000000 ]- # 9 (O) - [ -2.182470380000000, -0.323136280000000, -0.417456300000000 ] - [ -0.323136280000000, -2.182470380000000, -0.417456300000000 ] - [ -0.623176070000000, -0.623176070000000, -2.815366220000000 ]- # 10 (O) - [ -2.182470380000000, 0.323136280000000, 0.417456300000000 ] - [ 0.323136280000000, -2.182470380000000, -0.417456300000000 ] - [ 0.623176070000000, -0.623176070000000, -2.815366220000000 ]- # 11 (Pd) - [ 0.217805940000000, 0.975758910000000, 0.000000000000000 ] - [ 0.975758900000000, 0.217805940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.338363280000000 ]- # 12 (Pd) - [ 0.217805940000000, -0.975758900000000, 0.000000000000000 ] - [ -0.975758910000000, 0.217805940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.338363280000000 ]- # 13 (Ba) - [ 2.929707580000000, 0.090808780000000, 0.000000000000000 ] - [ -0.090808780000000, 2.929707580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.747551030000000 ]- # 14 (Ba) - [ 2.929707580000000, -0.090808780000000, 0.000000000000000 ] - [ 0.090808780000000, 2.929707580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.747551030000000 ]- # 15 (Sm) - [ 4.290533290000000, 0.535254590000000, 0.000000000000000 ] - [ 0.535254590000000, 4.290533290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.187658730000000 ]- # 16 (Sm) - [ 4.290533290000000, -0.535254590000000, 0.000000000000000 ] - [ -0.535254590000000, 4.290533290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.187658730000000 ]- # 17 (Sm) - [ 4.290533290000000, -0.535254590000000, 0.000000000000000 ] - [ -0.535254590000000, 4.290533290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.187658730000000 ]- # 18 (Sm) - [ 4.290533290000000, 0.535254590000000, 0.000000000000000 ] - [ 0.535254590000000, 4.290533290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.187658730000000 ]dielectric_constant: - [ 5.535951520000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.535951520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.147280070000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0808767100000000, 0.0000089500000000, 0.0000000000000000 ] - [ 0.0031410800000000, 0.0003023800000000, 0.0000000000000000 ] - [ -0.0012743000000000, -0.0003023600000000, 0.0000000000000000 ] - [ 0.0013591100000000, 0.0000000100000000, 0.0000000000000000 ] - [ -0.0010640400000000, 0.0000000300000000, 0.0000000000000000 ] - [ 0.0012816900000000, 0.0003705500000000, 0.0000000000000000 ] - [ -0.0003126000000000, -0.0003705400000000, 0.0000000000000000 ] - [ 0.0004691600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0025131300000000, 0.0020464600000000, 0.0000000000000000 ] - [ 0.0024998900000000, -0.0076251600000000, 0.0000000000000000 ] - [ 0.0024815300000000, -0.0075233900000000, 0.0000000000000000 ] - [ 0.0024677000000000, 0.0020348800000000, 0.0000000000000000 ] - [ -0.0000709500000000, 0.0004155900000000, 0.0000000000000000 ] - [ -0.0000761200000000, -0.0004822700000000, 0.0000000000000000 ] - [ -0.0000707000000000, -0.0004830100000000, 0.0000000000000000 ] - [ -0.0000758600000000, 0.0004156500000000, 0.0000000000000000 ] - [ -0.0043588200000000, -0.0062466300000000, -0.0041822200000000 ] - [ 0.0019569300000000, 0.0009302500000000, 0.0003439400000000 ] - [ -0.0011387300000000, 0.0019034500000000, -0.0017018700000000 ] - [ 0.0012024300000000, 0.0000697800000000, 0.0003601200000000 ] - [ -0.0004376600000000, 0.0000831700000000, -0.0000501400000000 ] - [ 0.0010383300000000, 0.0005409000000000, -0.0000173500000000 ] - [ -0.0007010500000000, -0.0001148500000000, -0.0008945200000000 ] - [ 0.0007286200000000, 0.0001614400000000, 0.0001883200000000 ] - [ -0.0047567200000000, -0.0067579200000000, 0.0041302800000000 ] - [ 0.0014846000000000, 0.0004650800000000, -0.0003967500000000 ] - [ -0.0016071300000000, 0.0014348900000000, 0.0016446400000000 ] - [ 0.0007345700000000, -0.0004037600000000, -0.0004151600000000 ] - [ -0.0009038200000000, -0.0003958100000000, -0.0000044600000000 ] - [ 0.0005652900000000, 0.0000700400000000, -0.0000326200000000 ] - [ -0.0011680400000000, -0.0005840000000000, 0.0008411800000000 ] - [ 0.0002558200000000, -0.0003105300000000, -0.0002389900000000 ] - [ 0.0106830800000000, 0.0040366300000000, 0.0079639800000000 ] - [ 0.0037348600000000, 0.0001118700000000, -0.0020453500000000 ] - [ 0.0000947900000000, -0.0008854100000000, 0.0003559000000000 ] - [ 0.0004936400000000, -0.0000853200000000, -0.0002115000000000 ] - [ -0.0007781900000000, 0.0004015900000000, -0.0009093800000000 ] - [ 0.0013816000000000, -0.0013288700000000, 0.0015874100000000 ] - [ 0.0000440400000000, -0.0004508400000000, -0.0002026800000000 ] - [ 0.0004673400000000, -0.0001680800000000, 0.0002593200000000 ] - [ 0.0102849400000000, 0.0045679400000000, -0.0081088200000000 ] - [ 0.0032379600000000, 0.0005710600000000, 0.0019652300000000 ] - [ -0.0003819400000000, -0.0004164700000000, -0.0004092900000000 ] - [ 0.0000256500000000, 0.0003876400000000, 0.0001597800000000 ] - [ -0.0012636500000000, 0.0008733400000000, 0.0008610800000000 ] - [ 0.0009128500000000, -0.0008529300000000, -0.0016335100000000 ] - [ -0.0004294500000000, 0.0000204300000000, 0.0001514300000000 ] - [ -0.0000023000000000, 0.0003019200000000, -0.0003109900000000 ] - [ -0.0043588200000000, -0.0062466300000000, 0.0041822200000000 ] - [ 0.0019569300000000, 0.0009302500000000, -0.0003439400000000 ] - [ -0.0011387300000000, 0.0019034500000000, 0.0017018700000000 ] - [ 0.0012024300000000, 0.0000697800000000, -0.0003601200000000 ] - [ -0.0004376600000000, 0.0000831700000000, 0.0000501400000000 ] - [ 0.0010383300000000, 0.0005409000000000, 0.0000173500000000 ] - [ -0.0007010500000000, -0.0001148500000000, 0.0008945200000000 ] - [ 0.0007286200000000, 0.0001614400000000, -0.0001883200000000 ] - [ 0.0102849400000000, 0.0045679400000000, 0.0081088200000000 ] - [ 0.0032379600000000, 0.0005710600000000, -0.0019652300000000 ] - [ -0.0003819400000000, -0.0004164700000000, 0.0004092900000000 ] - [ 0.0000256500000000, 0.0003876400000000, -0.0001597800000000 ] - [ -0.0012636500000000, 0.0008733400000000, -0.0008610800000000 ] - [ 0.0009128500000000, -0.0008529300000000, 0.0016335100000000 ] - [ -0.0004294500000000, 0.0000204300000000, -0.0001514300000000 ] - [ -0.0000023000000000, 0.0003019200000000, 0.0003109900000000 ] - [ -0.0047567200000000, -0.0067579200000000, -0.0041302800000000 ] - [ 0.0014846000000000, 0.0004650800000000, 0.0003967500000000 ] - [ -0.0016071300000000, 0.0014348900000000, -0.0016446400000000 ] - [ 0.0007345700000000, -0.0004037600000000, 0.0004151600000000 ] - [ -0.0009038200000000, -0.0003958100000000, 0.0000044600000000 ] - [ 0.0005652900000000, 0.0000700400000000, 0.0000326200000000 ] - [ -0.0011680400000000, -0.0005840000000000, -0.0008411800000000 ] - [ 0.0002558200000000, -0.0003105300000000, 0.0002389900000000 ] - [ 0.0106830800000000, 0.0040366300000000, -0.0079639800000000 ] - [ 0.0037348600000000, 0.0001118700000000, 0.0020453500000000 ] - [ 0.0000947900000000, -0.0008854100000000, -0.0003559000000000 ] - [ 0.0004936400000000, -0.0000853200000000, 0.0002115000000000 ] - [ -0.0007781900000000, 0.0004015900000000, 0.0009093800000000 ] - [ 0.0013816000000000, -0.0013288700000000, -0.0015874100000000 ] - [ 0.0000440400000000, -0.0004508400000000, 0.0002026800000000 ] - [ 0.0004673400000000, -0.0001680800000000, -0.0002593200000000 ] - [ 0.0006169700000000, 0.0007779700000000, 0.0009066000000000 ] - [ -0.0001061100000000, -0.0004139900000000, -0.0000960000000000 ] - [ 0.0006266700000000, 0.0007803400000000, -0.0009067600000000 ] - [ -0.0001068200000000, -0.0004133900000000, 0.0000982900000000 ] - [ 0.0006169700000000, 0.0007779700000000, -0.0009066000000000 ] - [ -0.0001061100000000, -0.0004139900000000, 0.0000960000000000 ] - [ 0.0006266700000000, 0.0007803400000000, 0.0009067600000000 ] - [ -0.0001068200000000, -0.0004133900000000, -0.0000982900000000 ] - [ -0.0000259700000000, 0.0014024500000000, -0.0024753800000000 ] - [ -0.0000188500000000, 0.0014092300000000, 0.0024859400000000 ] - [ -0.0000475200000000, 0.0000359200000000, -0.0002454200000000 ] - [ -0.0000481000000000, 0.0000350100000000, 0.0002453900000000 ] - [ -0.0000259700000000, 0.0014024500000000, 0.0024753800000000 ] - [ -0.0000188500000000, 0.0014092300000000, -0.0024859400000000 ] - [ -0.0000475200000000, 0.0000359200000000, 0.0002454200000000 ] - [ -0.0000481000000000, 0.0000350100000000, -0.0002453900000000 ] - [ 0.0056324800000000, -0.0001582700000000, -0.0000439600000000 ] - [ -0.0023208900000000, -0.0002824700000000, 0.0000034100000000 ] - [ 0.0006191800000000, 0.0001166000000000, -0.0000007400000000 ] - [ -0.0005343400000000, 0.0001101300000000, 0.0000003800000000 ] - [ 0.0056324800000000, -0.0001582700000000, 0.0000439600000000 ] - [ -0.0023208900000000, -0.0002824700000000, -0.0000034100000000 ] - [ 0.0006191800000000, 0.0001166000000000, 0.0000007400000000 ] - [ -0.0005343400000000, 0.0001101300000000, -0.0000003800000000 ] - [ -0.0003159100000000, -0.0012932500000000, -0.0011553700000000 ] - [ -0.0002172200000000, 0.0010016100000000, 0.0011224200000000 ] - [ -0.0002261000000000, 0.0009976600000000, -0.0011142100000000 ] - [ -0.0003113100000000, -0.0012968200000000, 0.0011560100000000 ] - [ -0.0003159100000000, -0.0012932500000000, 0.0011553700000000 ] - [ -0.0002172200000000, 0.0010016100000000, -0.0011224200000000 ] - [ -0.0002261000000000, 0.0009976600000000, 0.0011142100000000 ] - [ -0.0003113100000000, -0.0012968200000000, -0.0011560100000000 ] - [ 0.0078949100000000, 0.0088226500000000, 0.0000000000000000 ] - [ -0.0060147500000000, -0.0020863400000000, 0.0000000000000000 ] - [ 0.0007597000000000, -0.0008480000000000, 0.0000000000000000 ] - [ -0.0015300800000000, 0.0014110100000000, 0.0000000000000000 ] - [ 0.0015095600000000, 0.0006455800000000, 0.0000000000000000 ] - [ -0.0012059800000000, -0.0009609800000000, 0.0000000000000000 ] - [ 0.0008542000000000, 0.0004268500000000, 0.0000000000000000 ] - [ -0.0003607600000000, 0.0002654100000000, 0.0000000000000000 ] - [ 0.0109584100000000, -0.0043805500000000, 0.0000000000000000 ] - [ -0.0044667100000000, 0.0011146800000000, 0.0000000000000000 ] - [ 0.0026863000000000, 0.0020724400000000, 0.0000000000000000 ] - [ -0.0018278300000000, -0.0003807500000000, 0.0000000000000000 ] - [ 0.0014863800000000, -0.0010201800000000, 0.0000000000000000 ] - [ -0.0018073600000000, 0.0009524600000000, 0.0000000000000000 ] - [ 0.0003128000000000, 0.0003521900000000, 0.0000000000000000 ] - [ -0.0008074300000000, 0.0001785700000000, 0.0000000000000000 ] - [ 0.0114199700000000, -0.0041951500000000, 0.0000000000000000 ] - [ -0.0042324400000000, 0.0008954000000000, 0.0000000000000000 ] - [ 0.0029169200000000, 0.0018562700000000, 0.0000000000000000 ] - [ -0.0016299300000000, -0.0005894200000000, 0.0000000000000000 ] - [ 0.0017067500000000, -0.0012199200000000, 0.0000000000000000 ] - [ -0.0016005900000000, 0.0007421600000000, 0.0000000000000000 ] - [ 0.0005257900000000, 0.0001393300000000, 0.0000000000000000 ] - [ -0.0006031800000000, -0.0000283500000000, 0.0000000000000000 ] - [ 0.0088360400000000, 0.0081235400000000, 0.0000000000000000 ] - [ -0.0062080400000000, -0.0022633600000000, 0.0000000000000000 ] - [ 0.0005557600000000, -0.0010488400000000, 0.0000000000000000 ] - [ -0.0017340500000000, 0.0011912400000000, 0.0000000000000000 ] - [ 0.0013228000000000, 0.0004355100000000, 0.0000000000000000 ] - [ -0.0014196300000000, -0.0011665100000000, 0.0000000000000000 ] - [ 0.0006511400000000, 0.0002215000000000, 0.0000000000000000 ] - [ -0.0005726700000000, 0.0000563400000000, 0.0000000000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0463597200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001987300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001987300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000859000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0061131900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003371400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003371400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000940200000000 ] - [ 0.0000147500000000, 0.0000049600000000, -0.0004862500000000 ] - [ -0.0000049600000000, 0.0000147500000000, -0.0004862500000000 ] - [ 0.0000049600000000, -0.0000147500000000, -0.0004862500000000 ] - [ -0.0000147500000000, -0.0000049600000000, -0.0004862500000000 ] - [ -0.0000020600000000, -0.0000024000000000, 0.0005117400000000 ] - [ 0.0000024000000000, -0.0000020600000000, 0.0005117400000000 ] - [ -0.0000024000000000, 0.0000020600000000, 0.0005117400000000 ] - [ 0.0000020600000000, 0.0000024000000000, 0.0005117400000000 ] - [ -0.0025792700000000, 0.0085359300000000, 0.0010890200000000 ] - [ 0.0004171100000000, 0.0002488700000000, -0.0003999800000000 ] - [ -0.0002538900000000, 0.0003852500000000, -0.0009418200000000 ] - [ 0.0002806200000000, 0.0002101300000000, -0.0001673600000000 ] - [ 0.0006907300000000, -0.0004962500000000, 0.0013133500000000 ] - [ 0.0001185900000000, 0.0001695000000000, 0.0002606100000000 ] - [ 0.0008264500000000, 0.0006570200000000, 0.0011057800000000 ] - [ 0.0001510800000000, 0.0002621900000000, 0.0001338400000000 ] - [ 0.0025792700000000, -0.0085359300000000, 0.0010890200000000 ] - [ -0.0004171100000000, -0.0002488700000000, -0.0003999800000000 ] - [ 0.0002538900000000, -0.0003852500000000, -0.0009418200000000 ] - [ -0.0002806200000000, -0.0002101300000000, -0.0001673600000000 ] - [ -0.0006907300000000, 0.0004962500000000, 0.0013133500000000 ] - [ -0.0001185900000000, -0.0001695000000000, 0.0002606100000000 ] - [ -0.0008264500000000, -0.0006570200000000, 0.0011057800000000 ] - [ -0.0001510800000000, -0.0002621900000000, 0.0001338400000000 ] - [ 0.0085359300000000, 0.0025792700000000, 0.0010890200000000 ] - [ 0.0003852500000000, 0.0002538900000000, -0.0009418200000000 ] - [ 0.0002488700000000, -0.0004171100000000, -0.0003999800000000 ] - [ 0.0002101300000000, -0.0002806200000000, -0.0001673600000000 ] - [ -0.0004962500000000, -0.0006907300000000, 0.0013133500000000 ] - [ 0.0006570200000000, -0.0008264500000000, 0.0011057800000000 ] - [ 0.0001695000000000, -0.0001185900000000, 0.0002606100000000 ] - [ 0.0002621900000000, -0.0001510800000000, 0.0001338400000000 ] - [ -0.0085359300000000, -0.0025792700000000, 0.0010890200000000 ] - [ -0.0003852500000000, -0.0002538900000000, -0.0009418200000000 ] - [ -0.0002488700000000, 0.0004171100000000, -0.0003999800000000 ] - [ -0.0002101300000000, 0.0002806200000000, -0.0001673600000000 ] - [ 0.0004962500000000, 0.0006907300000000, 0.0013133500000000 ] - [ -0.0006570200000000, 0.0008264500000000, 0.0011057800000000 ] - [ -0.0001695000000000, 0.0001185900000000, 0.0002606100000000 ] - [ -0.0002621900000000, 0.0001510800000000, 0.0001338400000000 ] - [ 0.0030709300000000, -0.0080955200000000, 0.0011082800000000 ] - [ 0.0000543600000000, 0.0002209900000000, -0.0003503600000000 ] - [ 0.0007295300000000, 0.0000762300000000, -0.0009024500000000 ] - [ 0.0001911200000000, 0.0002609400000000, -0.0001179100000000 ] - [ -0.0002152700000000, 0.0009462100000000, 0.0013646700000000 ] - [ 0.0003500400000000, 0.0002991300000000, 0.0003148400000000 ] - [ -0.0003569400000000, -0.0001852200000000, 0.0011627200000000 ] - [ 0.0003186800000000, 0.0002084000000000, 0.0001875800000000 ] - [ 0.0080955200000000, 0.0030709300000000, 0.0011082800000000 ] - [ -0.0000762300000000, 0.0007295300000000, -0.0009024500000000 ] - [ -0.0002209900000000, 0.0000543600000000, -0.0003503600000000 ] - [ -0.0002609400000000, 0.0001911200000000, -0.0001179100000000 ] - [ -0.0009462100000000, -0.0002152700000000, 0.0013646700000000 ] - [ 0.0001852200000000, -0.0003569400000000, 0.0011627200000000 ] - [ -0.0002991300000000, 0.0003500400000000, 0.0003148400000000 ] - [ -0.0002084000000000, 0.0003186800000000, 0.0001875800000000 ] - [ -0.0030709300000000, 0.0080955200000000, 0.0011082800000000 ] - [ -0.0000543600000000, -0.0002209900000000, -0.0003503600000000 ] - [ -0.0007295300000000, -0.0000762300000000, -0.0009024500000000 ] - [ -0.0001911200000000, -0.0002609400000000, -0.0001179100000000 ] - [ 0.0002152700000000, -0.0009462100000000, 0.0013646700000000 ] - [ -0.0003500400000000, -0.0002991300000000, 0.0003148400000000 ] - [ 0.0003569400000000, 0.0001852200000000, 0.0011627200000000 ] - [ -0.0003186800000000, -0.0002084000000000, 0.0001875800000000 ] - [ -0.0080955200000000, -0.0030709300000000, 0.0011082800000000 ] - [ 0.0000762300000000, -0.0007295300000000, -0.0009024500000000 ] - [ 0.0002209900000000, -0.0000543600000000, -0.0003503600000000 ] - [ 0.0002609400000000, -0.0001911200000000, -0.0001179100000000 ] - [ 0.0009462100000000, 0.0002152700000000, 0.0013646700000000 ] - [ -0.0001852200000000, 0.0003569400000000, 0.0011627200000000 ] - [ 0.0002991300000000, -0.0003500400000000, 0.0003148400000000 ] - [ 0.0002084000000000, -0.0003186800000000, 0.0001875800000000 ] - [ -0.0009838200000000, -0.0001147700000000, -0.0009365800000000 ] - [ -0.0000165700000000, -0.0000172100000000, 0.0000134000000000 ] - [ 0.0009838200000000, 0.0001147700000000, -0.0009365800000000 ] - [ 0.0000165700000000, 0.0000172100000000, 0.0000134000000000 ] - [ 0.0009847900000000, 0.0001170300000000, -0.0009291000000000 ] - [ 0.0000166700000000, 0.0000171700000000, 0.0000155000000000 ] - [ -0.0009847900000000, -0.0001170300000000, -0.0009291000000000 ] - [ -0.0000166700000000, -0.0000171700000000, 0.0000155000000000 ] - [ -0.0001147700000000, 0.0009838200000000, -0.0009365800000000 ] - [ 0.0001147700000000, -0.0009838200000000, -0.0009365800000000 ] - [ -0.0000172100000000, 0.0000165700000000, 0.0000134000000000 ] - [ 0.0000172100000000, -0.0000165700000000, 0.0000134000000000 ] - [ 0.0001170300000000, -0.0009847900000000, -0.0009291000000000 ] - [ -0.0001170300000000, 0.0009847900000000, -0.0009291000000000 ] - [ 0.0000171700000000, -0.0000166700000000, 0.0000155000000000 ] - [ -0.0000171700000000, 0.0000166700000000, 0.0000155000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0054872900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000526200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000526200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000022600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0051577000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000557500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000557500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000039800000000 ] - [ -0.0004924000000000, -0.0007494100000000, -0.0002345700000000 ] - [ 0.0007494100000000, -0.0004924000000000, -0.0002345700000000 ] - [ -0.0007494100000000, 0.0004924000000000, -0.0002345700000000 ] - [ 0.0004924000000000, 0.0007494100000000, -0.0002345700000000 ] - [ 0.0004929600000000, 0.0007522100000000, -0.0002281400000000 ] - [ -0.0007522100000000, 0.0004929600000000, -0.0002281400000000 ] - [ 0.0007522100000000, -0.0004929600000000, -0.0002281400000000 ] - [ -0.0004929600000000, -0.0007522100000000, -0.0002281400000000 ] - [ 0.0000880700000000, 0.0001268100000000, 0.0111465600000000 ] - [ 0.0001061600000000, 0.0001030600000000, 0.0024245600000000 ] - [ 0.0001046800000000, 0.0001011400000000, 0.0005903600000000 ] - [ 0.0001051800000000, 0.0001021400000000, 0.0003116500000000 ] - [ 0.0001179700000000, 0.0000972000000000, -0.0023803800000000 ] - [ 0.0000993500000000, 0.0001030300000000, -0.0012802900000000 ] - [ 0.0001046800000000, 0.0001048600000000, -0.0008211500000000 ] - [ 0.0001033100000000, 0.0001045900000000, -0.0002822100000000 ] - [ -0.0001268100000000, 0.0000880700000000, 0.0111465600000000 ] - [ -0.0001011400000000, 0.0001046800000000, 0.0005903600000000 ] - [ -0.0001030600000000, 0.0001061600000000, 0.0024245600000000 ] - [ -0.0001021400000000, 0.0001051800000000, 0.0003116500000000 ] - [ -0.0000972000000000, 0.0001179700000000, -0.0023803800000000 ] - [ -0.0001048600000000, 0.0001046800000000, -0.0008211500000000 ] - [ -0.0001030300000000, 0.0000993500000000, -0.0012802900000000 ] - [ -0.0001045900000000, 0.0001033100000000, -0.0002822100000000 ] - [ 0.0001268100000000, -0.0000880700000000, 0.0111465600000000 ] - [ 0.0001011400000000, -0.0001046800000000, 0.0005903600000000 ] - [ 0.0001030600000000, -0.0001061600000000, 0.0024245600000000 ] - [ 0.0001021400000000, -0.0001051800000000, 0.0003116500000000 ] - [ 0.0000972000000000, -0.0001179700000000, -0.0023803800000000 ] - [ 0.0001048600000000, -0.0001046800000000, -0.0008211500000000 ] - [ 0.0001030300000000, -0.0000993500000000, -0.0012802900000000 ] - [ 0.0001045900000000, -0.0001033100000000, -0.0002822100000000 ] - [ -0.0000880700000000, -0.0001268100000000, 0.0111465600000000 ] - [ -0.0001061600000000, -0.0001030600000000, 0.0024245600000000 ] - [ -0.0001046800000000, -0.0001011400000000, 0.0005903600000000 ] - [ -0.0001051800000000, -0.0001021400000000, 0.0003116500000000 ] - [ -0.0001179700000000, -0.0000972000000000, -0.0023803800000000 ] - [ -0.0000993500000000, -0.0001030300000000, -0.0012802900000000 ] - [ -0.0001046800000000, -0.0001048600000000, -0.0008211500000000 ] - [ -0.0001033100000000, -0.0001045900000000, -0.0002822100000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0045296800000000, -0.0043367300000000, -0.0028480700000000 ] - [ 0.0017223400000000, 0.0006531000000000, 0.0001822900000000 ] - [ -0.0013657000000000, -0.0003312400000000, -0.0004897000000000 ] - [ 0.0009688500000000, -0.0001518800000000, 0.0000454700000000 ] - [ -0.0006704200000000, -0.0006392600000000, 0.0004544000000000 ] - [ 0.0008021600000000, 0.0002154400000000, -0.0001160200000000 ] - [ -0.0009355500000000, 0.0010925700000000, 0.0005919400000000 ] - [ 0.0004927100000000, -0.0000675600000000, -0.0000845100000000 ] - [ 0.0034801500000000, 0.0016625300000000, 0.0001505500000000 ] - [ 0.0105208400000000, -0.0065376000000000, 0.0083576200000000 ] - [ 0.0002621200000000, -0.0001663200000000, -0.0000253200000000 ] - [ -0.0001453200000000, 0.0007000700000000, 0.0000138700000000 ] - [ 0.0011517200000000, -0.0003513900000000, 0.0004226200000000 ] - [ -0.0010249600000000, -0.0001559100000000, -0.0007258400000000 ] - [ 0.0002344400000000, -0.0000734800000000, 0.0000269500000000 ] - [ -0.0001933300000000, 0.0003067200000000, -0.0000651100000000 ] - [ -0.0897351900000000, -0.0498149200000000, -0.0608032600000000 ] - [ 0.0016754100000000, 0.0003629500000000, 0.0001343700000000 ] - [ -0.0002961200000000, 0.0003648700000000, -0.0003298600000000 ] - [ 0.0006276600000000, 0.0003095700000000, 0.0000356100000000 ] - [ -0.0005343500000000, -0.0000212900000000, 0.0001819200000000 ] - [ 0.0009741700000000, 0.0004538400000000, 0.0002626900000000 ] - [ -0.0001183300000000, 0.0004546000000000, -0.0000187300000000 ] - [ 0.0006124000000000, 0.0003063400000000, 0.0001688500000000 ] - [ -0.0006423000000000, -0.0006930600000000, -0.0000973100000000 ] - [ 0.0004153400000000, 0.0002978500000000, -0.0001508300000000 ] - [ 0.0054562300000000, 0.0104293600000000, 0.0032722100000000 ] - [ 0.0013056800000000, -0.0006941300000000, -0.0001965900000000 ] - [ -0.0005878900000000, -0.0003973100000000, 0.0001365900000000 ] - [ 0.0001248800000000, -0.0000490600000000, -0.0000597500000000 ] - [ -0.0009038500000000, -0.0008208800000000, 0.0018394000000000 ] - [ 0.0000323300000000, -0.0003981300000000, -0.0000856500000000 ] - [ 0.0031880100000000, -0.0026811600000000, 0.0005235000000000 ] - [ 0.0032174800000000, 0.0013876400000000, -0.0006606800000000 ] - [ 0.0002717800000000, 0.0001043700000000, -0.0001577900000000 ] - [ 0.0002698900000000, -0.0004476400000000, -0.0002534500000000 ] - [ 0.0002590500000000, -0.0003422800000000, 0.0000608500000000 ] - [ 0.0002541400000000, -0.0003590900000000, 0.0004394700000000 ] - [ 0.0002395500000000, 0.0002645100000000, 0.0002614300000000 ] - [ 0.0002361500000000, -0.0001829100000000, 0.0000136600000000 ] - [ -0.0012006700000000, 0.0026993400000000, -0.0006252300000000 ] - [ 0.0004663600000000, -0.0001024000000000, -0.0001370500000000 ] - [ -0.0012058400000000, -0.0013753800000000, -0.0003971600000000 ] - [ 0.0004664500000000, 0.0004463900000000, -0.0000751500000000 ] - [ -0.0009224800000000, 0.0003400700000000, 0.0006352900000000 ] - [ 0.0007057300000000, -0.0002594600000000, -0.0010249200000000 ] - [ -0.0009214900000000, 0.0003586600000000, 0.0003990500000000 ] - [ 0.0007101400000000, 0.0001850400000000, 0.0002015400000000 ] - [ -0.0053701900000000, -0.0025227500000000, 0.0026327400000000 ] - [ 0.0015144100000000, 0.0003424900000000, -0.0000559000000000 ] - [ -0.0002063100000000, 0.0003455500000000, 0.0002067600000000 ] - [ 0.0005861500000000, 0.0002884200000000, -0.0000291600000000 ] - [ -0.0053848300000000, -0.0038494500000000, 0.0003195200000000 ] - [ 0.0011561900000000, 0.0004708000000000, -0.0002723300000000 ] - [ -0.0002225400000000, 0.0004706700000000, 0.0001407200000000 ] - [ 0.0006418800000000, 0.0003186800000000, -0.0001785800000000 ] - [ -0.0008407900000000, 0.0045760200000000, 0.0025245400000000 ] - [ 0.0004651400000000, -0.0001098300000000, 0.0002808700000000 ] - [ -0.0008548600000000, -0.0002083600000000, 0.0000041900000000 ] - [ 0.0004655000000000, 0.0003618000000000, -0.0000650900000000 ] - [ -0.0015422700000000, 0.0006267600000000, -0.0009591600000000 ] - [ 0.0004618100000000, -0.0001208400000000, 0.0005446200000000 ] - [ -0.0015412500000000, 0.0001578300000000, -0.0003906700000000 ] - [ 0.0004648300000000, 0.0003226100000000, 0.0000528900000000 ] - [ -0.0007203600000000, -0.0007546600000000, -0.0001779800000000 ] - [ 0.0003533100000000, 0.0002089400000000, 0.0003329600000000 ] - [ -0.0012097500000000, 0.0009968000000000, -0.0011051500000000 ] - [ 0.0014526300000000, -0.0007537200000000, 0.0009704000000000 ] - [ -0.0004296100000000, -0.0007445100000000, 0.0001787500000000 ] - [ 0.0002648100000000, 0.0001123500000000, -0.0001795500000000 ] - [ -0.0013183900000000, 0.0049658600000000, 0.0108235500000000 ] - [ 0.0013558600000000, -0.0007468300000000, -0.0009044000000000 ] - [ 0.0033977500000000, -0.0045223000000000, -0.0046007800000000 ] - [ 0.0034220800000000, 0.0002158100000000, 0.0025716200000000 ] - [ 0.0001963900000000, 0.0001121600000000, -0.0000326500000000 ] - [ 0.0001936200000000, -0.0003625300000000, 0.0003910600000000 ] - [ 0.0006118700000000, -0.0006289000000000, 0.0004118900000000 ] - [ 0.0006066700000000, -0.0001573500000000, -0.0010847300000000 ] - [ 0.0003907600000000, 0.0001235100000000, 0.0000051000000000 ] - [ 0.0003890900000000, -0.0003227600000000, -0.0003440100000000 ] - [ 0.0435981800000000, 0.0320648300000000, 0.0270584500000000 ] - [ -0.0001655900000000, -0.0007034600000000, 0.0000477000000000 ] - [ 0.0000817700000000, 0.0001591700000000, 0.0000999900000000 ] - [ -0.0001122600000000, -0.0002095200000000, 0.0001161600000000 ] - [ 0.0004049900000000, 0.0009685400000000, -0.0005514600000000 ] - [ -0.0000598500000000, -0.0004501300000000, -0.0002835300000000 ] - [ 0.0000253200000000, 0.0002043700000000, -0.0000312500000000 ] - [ -0.0000782300000000, -0.0001860000000000, -0.0001194800000000 ] - [ -0.0002921400000000, 0.0003949900000000, -0.0006355600000000 ] - [ 0.0015727600000000, 0.0008289300000000, 0.0005633900000000 ] - [ 0.0001731900000000, 0.0002218200000000, 0.0000597400000000 ] - [ -0.0002896400000000, -0.0001974600000000, 0.0005298700000000 ] - [ -0.0006435600000000, 0.0001496300000000, 0.0013470300000000 ] - [ 0.0002007900000000, 0.0000330000000000, -0.0014344500000000 ] - [ 0.0000550600000000, 0.0000708200000000, -0.0000733000000000 ] - [ 0.0000375900000000, -0.0001531700000000, -0.0002487700000000 ] - [ 0.0034498800000000, 0.0011874800000000, -0.0005968400000000 ] - [ -0.0015595800000000, -0.0002796200000000, 0.0003517100000000 ] - [ 0.0010837200000000, -0.0020291700000000, 0.0005288100000000 ] - [ -0.0006492700000000, 0.0003053700000000, 0.0000928300000000 ] - [ 0.0013730600000000, 0.0001762000000000, -0.0000195400000000 ] - [ -0.0010482300000000, -0.0002372300000000, -0.0003553900000000 ] - [ 0.0005232400000000, -0.0002068300000000, -0.0002564400000000 ] - [ -0.0004674100000000, 0.0001429800000000, -0.0001637100000000 ] - [ -0.0024341600000000, 0.0001314900000000, -0.0002244800000000 ] - [ 0.0003607500000000, 0.0019288900000000, 0.0045602800000000 ] - [ -0.0002145100000000, 0.0000685500000000, 0.0000437600000000 ] - [ 0.0001697600000000, -0.0007386900000000, 0.0002574100000000 ] - [ -0.0006378100000000, -0.0002799600000000, 0.0004817100000000 ] - [ 0.0004180000000000, 0.0005321300000000, -0.0019085000000000 ] - [ -0.0001252000000000, 0.0001488500000000, -0.0000481200000000 ] - [ 0.0000086500000000, -0.0005018300000000, -0.0003495700000000 ] - [ 0.0000224100000000, 0.0018413700000000, 0.0001915100000000 ] - [ -0.0019916700000000, -0.0024678100000000, -0.0004123300000000 ] - [ -0.0008667900000000, -0.0023097100000000, 0.0013923300000000 ] - [ -0.0015871100000000, 0.0035759700000000, -0.0002376700000000 ] - [ 0.0003406100000000, 0.0006227500000000, -0.0001838100000000 ] - [ -0.0004447900000000, -0.0005466700000000, 0.0006087800000000 ] - [ -0.0023164600000000, -0.0018968800000000, -0.0026088800000000 ] - [ 0.0002736300000000, 0.0007747900000000, 0.0005404800000000 ] - [ 0.0053923800000000, 0.0033515200000000, 0.0018464000000000 ] - [ -0.0050543500000000, -0.0003691700000000, -0.0005760800000000 ] - [ 0.0004020500000000, -0.0000647200000000, 0.0001172500000000 ] - [ -0.0006189500000000, 0.0000776800000000, -0.0001046600000000 ] - [ -0.0002468000000000, 0.0019814300000000, -0.0020084000000000 ] - [ -0.0010417100000000, 0.0002478500000000, 0.0006651600000000 ] - [ 0.0001292400000000, -0.0004495300000000, -0.0001360000000000 ] - [ -0.0004196200000000, 0.0000712300000000, 0.0001195900000000 ] - [ 0.0029123700000000, -0.0010724800000000, 0.0001036300000000 ] - [ -0.0011229100000000, 0.0000245100000000, -0.0000414200000000 ] - [ 0.0103807100000000, 0.0034758500000000, 0.0008059400000000 ] - [ -0.0022761400000000, -0.0001097700000000, -0.0000104800000000 ] - [ 0.0013496200000000, -0.0004586800000000, 0.0000577800000000 ] - [ -0.0009299200000000, 0.0002387100000000, 0.0001094800000000 ] - [ 0.0038262500000000, -0.0005638700000000, -0.0020623400000000 ] - [ -0.0014324400000000, 0.0002171300000000, 0.0002151700000000 ] - [ 0.0193422800000000, 0.0095354400000000, 0.0115963800000000 ] - [ -0.0031567500000000, 0.0001604200000000, 0.0000257700000000 ] - [ 0.0007374000000000, 0.0001831000000000, -0.0000966300000000 ] - [ -0.0009247600000000, -0.0003889800000000, 0.0000815800000000 ] - [ 0.0021746400000000, 0.0007511300000000, -0.0002134800000000 ] - [ -0.0014695500000000, -0.0003639000000000, -0.0000056200000000 ] - [ 0.0008508100000000, -0.0002907300000000, 0.0000421300000000 ] - [ -0.0009531900000000, -0.0004806100000000, -0.0000562300000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0045857400000000, 0.0042670400000000, 0.0028016500000000 ] - [ -0.0017194700000000, -0.0006488500000000, -0.0001808300000000 ] - [ 0.0013801300000000, 0.0003515300000000, 0.0004938600000000 ] - [ -0.0009680400000000, 0.0001500600000000, -0.0000444700000000 ] - [ 0.0006709500000000, 0.0006356800000000, -0.0004518200000000 ] - [ -0.0008018400000000, -0.0002149700000000, 0.0001157900000000 ] - [ 0.0009334600000000, -0.0010885700000000, -0.0005914500000000 ] - [ -0.0004914900000000, 0.0000659100000000, 0.0000832500000000 ] - [ -0.0034925700000000, -0.0016760000000000, -0.0001583600000000 ] - [ -0.0104473400000000, 0.0064671900000000, -0.0082741800000000 ] - [ -0.0002576300000000, 0.0001677600000000, 0.0000250800000000 ] - [ 0.0001418600000000, -0.0006954500000000, -0.0000143700000000 ] - [ -0.0011423100000000, 0.0003470800000000, -0.0004193600000000 ] - [ 0.0010169200000000, 0.0001565500000000, 0.0007163600000000 ] - [ -0.0002309100000000, 0.0000757600000000, -0.0000267100000000 ] - [ 0.0001920700000000, -0.0003047600000000, 0.0000648900000000 ] - [ 0.0904798400000000, 0.0507699900000000, 0.0608528300000000 ] - [ -0.0012034600000000, 0.0001057300000000, -0.0001882700000000 ] - [ 0.0007655500000000, 0.0001074100000000, 0.0002787300000000 ] - [ -0.0001573300000000, 0.0001608400000000, -0.0000878100000000 ] - [ 0.0010022800000000, 0.0004918300000000, -0.0002341300000000 ] - [ -0.0005024600000000, 0.0000151600000000, -0.0003147900000000 ] - [ 0.0005867600000000, 0.0000157600000000, -0.0000357500000000 ] - [ -0.0001411100000000, 0.0001653700000000, -0.0002207800000000 ] - [ 0.0001749600000000, 0.0002211900000000, 0.0000437900000000 ] - [ -0.0008851500000000, -0.0007651800000000, 0.0000964600000000 ] - [ -0.0060049800000000, -0.0111133600000000, -0.0033881300000000 ] - [ -0.0017712400000000, 0.0002197200000000, 0.0001484900000000 ] - [ 0.0001200500000000, -0.0000722800000000, -0.0001899400000000 ] - [ -0.0005946900000000, -0.0004192200000000, 0.0000059700000000 ] - [ 0.0004444300000000, 0.0003597500000000, -0.0019009800000000 ] - [ -0.0005027500000000, -0.0000731100000000, 0.0000322000000000 ] - [ -0.0027525300000000, 0.0022386300000000, -0.0005829700000000 ] - [ -0.0027224200000000, -0.0018416700000000, 0.0006116300000000 ] - [ 0.0002003400000000, -0.0005728900000000, 0.0001061500000000 ] - [ 0.0001987800000000, -0.0000233500000000, 0.0002020000000000 ] - [ 0.0002191600000000, -0.0001334100000000, -0.0001081900000000 ] - [ 0.0002142800000000, -0.0001111900000000, -0.0004914000000000 ] - [ 0.0002326300000000, -0.0007304500000000, -0.0003126600000000 ] - [ 0.0002293600000000, -0.0002815200000000, -0.0000745500000000 ] - [ 0.0007217700000000, -0.0022203200000000, 0.0005668000000000 ] - [ -0.0009335900000000, 0.0005749400000000, 0.0000826500000000 ] - [ 0.0007165200000000, 0.0018535600000000, 0.0003568600000000 ] - [ -0.0009334500000000, 0.0000218600000000, 0.0000204400000000 ] - [ 0.0004489500000000, 0.0001310200000000, -0.0006845200000000 ] - [ -0.0011809200000000, 0.0007357600000000, 0.0009859600000000 ] - [ 0.0004498100000000, 0.0001107400000000, -0.0004533500000000 ] - [ -0.0011762500000000, 0.0002835300000000, -0.0002562900000000 ] - [ 0.0058506800000000, 0.0029948400000000, -0.0026870500000000 ] - [ -0.0010447600000000, 0.0001245000000000, 0.0001124500000000 ] - [ 0.0006760200000000, 0.0001275300000000, -0.0001552200000000 ] - [ -0.0001155400000000, 0.0001824100000000, 0.0000817400000000 ] - [ 0.0058656300000000, 0.0043617000000000, -0.0002520800000000 ] - [ -0.0006826800000000, -0.0000003000000000, 0.0003238400000000 ] - [ 0.0006914700000000, -0.0000005500000000, -0.0000883300000000 ] - [ -0.0001703400000000, 0.0001531600000000, 0.0002306300000000 ] - [ 0.0003651700000000, -0.0040618400000000, -0.0024461500000000 ] - [ -0.0009330800000000, 0.0005829400000000, -0.0002291900000000 ] - [ 0.0003510400000000, 0.0007010200000000, 0.0000152700000000 ] - [ -0.0009325800000000, 0.0001053600000000, 0.0001206900000000 ] - [ 0.0010668400000000, -0.0001546600000000, 0.0010082700000000 ] - [ -0.0009328600000000, 0.0005942700000000, -0.0004960400000000 ] - [ 0.0010676700000000, 0.0003057500000000, 0.0004390000000000 ] - [ -0.0009297900000000, 0.0001464300000000, 0.0000007600000000 ] - [ 0.0002560200000000, 0.0002795200000000, 0.0002277200000000 ] - [ -0.0008227000000000, -0.0006762800000000, -0.0002785600000000 ] - [ 0.0007598700000000, -0.0014809400000000, 0.0011623200000000 ] - [ -0.0019188700000000, 0.0002802700000000, -0.0009132600000000 ] - [ -0.0000384100000000, 0.0002720500000000, -0.0001226700000000 ] - [ -0.0007346300000000, -0.0005803600000000, 0.0002331400000000 ] - [ 0.0008789100000000, -0.0054761400000000, -0.0108739800000000 ] - [ -0.0018099300000000, 0.0002695600000000, 0.0009457000000000 ] - [ -0.0029649600000000, 0.0041153700000000, 0.0047093100000000 ] - [ -0.0029399100000000, -0.0006938100000000, -0.0025107700000000 ] - [ 0.0002766000000000, -0.0005806100000000, 0.0000844200000000 ] - [ 0.0002740700000000, -0.0001064000000000, -0.0003353700000000 ] - [ -0.0001330900000000, 0.0001523900000000, -0.0003579300000000 ] - [ -0.0001382500000000, -0.0003052600000000, 0.0011345900000000 ] - [ 0.0000818100000000, -0.0005917100000000, 0.0000463500000000 ] - [ 0.0000801700000000, -0.0001468000000000, 0.0003980900000000 ] - [ -0.0438842700000000, -0.0328480000000000, -0.0279642300000000 ] - [ 0.0001644100000000, 0.0006999200000000, -0.0000481700000000 ] - [ -0.0000812000000000, -0.0001599200000000, -0.0001001900000000 ] - [ 0.0001111100000000, 0.0002084400000000, -0.0001165700000000 ] - [ -0.0004258300000000, -0.0009911700000000, 0.0005358900000000 ] - [ 0.0000613800000000, 0.0004504700000000, 0.0002806400000000 ] - [ -0.0000248600000000, -0.0002042600000000, 0.0000335100000000 ] - [ 0.0000771400000000, 0.0001851300000000, 0.0001195500000000 ] - [ 0.0002966700000000, -0.0003957800000000, 0.0006425000000000 ] - [ -0.0015714200000000, -0.0008355800000000, -0.0005595300000000 ] - [ -0.0001735400000000, -0.0002198800000000, -0.0000591100000000 ] - [ 0.0002870500000000, 0.0001973300000000, -0.0005351900000000 ] - [ 0.0006464300000000, -0.0001463500000000, -0.0013664100000000 ] - [ -0.0002005300000000, -0.0000318000000000, 0.0014257100000000 ] - [ -0.0000559800000000, -0.0000688100000000, 0.0000723100000000 ] - [ -0.0000370300000000, 0.0001479800000000, 0.0002573300000000 ] - [ -0.0034811300000000, -0.0011434400000000, 0.0005731300000000 ] - [ 0.0015575900000000, 0.0002770500000000, -0.0003478300000000 ] - [ -0.0010814900000000, 0.0020242300000000, -0.0005315500000000 ] - [ 0.0006482800000000, -0.0003019400000000, -0.0000918100000000 ] - [ -0.0013750700000000, -0.0001713400000000, 0.0000244700000000 ] - [ 0.0010494400000000, 0.0002364700000000, 0.0003528400000000 ] - [ -0.0005249800000000, 0.0002033400000000, 0.0002595300000000 ] - [ 0.0004687600000000, -0.0001420300000000, 0.0001624100000000 ] - [ 0.0024176700000000, -0.0001272600000000, 0.0002335700000000 ] - [ -0.0001735500000000, -0.0019946100000000, -0.0046684200000000 ] - [ 0.0002122900000000, -0.0000708600000000, -0.0000436900000000 ] - [ -0.0001677100000000, 0.0007370100000000, -0.0002579700000000 ] - [ 0.0006366800000000, 0.0002876600000000, -0.0004907900000000 ] - [ -0.0004069900000000, -0.0005275900000000, 0.0019072200000000 ] - [ 0.0001228800000000, -0.0001529900000000, 0.0000484000000000 ] - [ -0.0000070000000000, 0.0004974900000000, 0.0003488900000000 ] - [ 0.0001620400000000, -0.0016446500000000, -0.0001931300000000 ] - [ 0.0021905000000000, 0.0026543400000000, 0.0004125700000000 ] - [ 0.0010621400000000, 0.0025231200000000, -0.0013901200000000 ] - [ 0.0018039100000000, -0.0033542100000000, 0.0002326800000000 ] - [ -0.0001408700000000, -0.0004161700000000, 0.0001802100000000 ] - [ 0.0006535900000000, 0.0007519800000000, -0.0006079700000000 ] - [ 0.0025153600000000, 0.0020926300000000, 0.0026046400000000 ] - [ -0.0000622500000000, -0.0005576800000000, -0.0005315900000000 ] - [ -0.0062957800000000, -0.0031542600000000, -0.0014152200000000 ] - [ 0.0048342500000000, 0.0005812200000000, 0.0005684800000000 ] - [ -0.0006139200000000, 0.0002685300000000, -0.0001177600000000 ] - [ 0.0004143800000000, 0.0001279000000000, 0.0001031900000000 ] - [ 0.0000276400000000, -0.0017596300000000, 0.0019936100000000 ] - [ 0.0008330900000000, -0.0000420600000000, -0.0006589800000000 ] - [ -0.0003385100000000, 0.0006555000000000, 0.0001364500000000 ] - [ 0.0002152600000000, 0.0001345200000000, -0.0001180500000000 ] - [ -0.0026834100000000, 0.0008699900000000, -0.0001006400000000 ] - [ 0.0013303600000000, -0.0002382600000000, 0.0000422500000000 ] - [ -0.0101399500000000, -0.0037605100000000, -0.0007653800000000 ] - [ 0.0024820200000000, -0.0000901700000000, 0.0000085400000000 ] - [ -0.0011366400000000, 0.0002498800000000, -0.0000578200000000 ] - [ 0.0011398200000000, -0.0004512500000000, -0.0001108300000000 ] - [ -0.0036060600000000, 0.0003488700000000, 0.0020678200000000 ] - [ 0.0016327900000000, -0.0004214700000000, -0.0002124600000000 ] - [ -0.0190917100000000, -0.0091339900000000, -0.0109186200000000 ] - [ 0.0029610800000000, -0.0003697000000000, -0.0000252000000000 ] - [ -0.0009387700000000, -0.0004007700000000, 0.0000936700000000 ] - [ 0.0007132100000000, 0.0001802900000000, -0.0000819100000000 ] - [ -0.0023655900000000, -0.0009507500000000, 0.0002101500000000 ] - [ 0.0012573500000000, 0.0001610200000000, 0.0000036000000000 ] - [ -0.0010559400000000, 0.0000821600000000, -0.0000387200000000 ] - [ 0.0007431200000000, 0.0002704700000000, 0.0000565900000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0041628900000000, 0.0080439800000000, 0.0010755500000000 ] - [ 0.0003698000000000, 0.0003824600000000, -0.0003760200000000 ] - [ -0.0016775900000000, -0.0020106500000000, -0.0009237100000000 ] - [ 0.0003872300000000, -0.0001854600000000, -0.0001427900000000 ] - [ -0.0000221800000000, -0.0008839800000000, 0.0013412900000000 ] - [ 0.0000072400000000, -0.0001769500000000, 0.0002881500000000 ] - [ -0.0008652000000000, 0.0016070700000000, 0.0011334200000000 ] - [ 0.0002128100000000, 0.0002851900000000, 0.0001606500000000 ] - [ -0.0020106500000000, -0.0016775900000000, -0.0009237100000000 ] - [ 0.0080439800000000, -0.0041628900000000, 0.0010755500000000 ] - [ -0.0001854600000000, 0.0003872300000000, -0.0001427900000000 ] - [ 0.0003824600000000, 0.0003698000000000, -0.0003760200000000 ] - [ 0.0016070700000000, -0.0008652000000000, 0.0011334200000000 ] - [ -0.0008839800000000, -0.0000221800000000, 0.0013412900000000 ] - [ 0.0002851900000000, 0.0002128100000000, 0.0001606500000000 ] - [ -0.0001769500000000, 0.0000072400000000, 0.0002881500000000 ] - [ -0.0599442600000000, -0.0599442600000000, -0.1429487000000000 ] - [ 0.0003956900000000, -0.0000693800000000, -0.0008113200000000 ] - [ -0.0000693800000000, 0.0003956900000000, -0.0008113200000000 ] - [ 0.0002962000000000, 0.0002962000000000, -0.0002392600000000 ] - [ 0.0004438100000000, 0.0004438100000000, 0.0023741200000000 ] - [ 0.0005227800000000, 0.0002434500000000, 0.0006106800000000 ] - [ 0.0002434500000000, 0.0005227800000000, 0.0006106800000000 ] - [ 0.0004289000000000, 0.0004289000000000, 0.0002320300000000 ] - [ -0.0001640400000000, -0.0000633000000000, -0.0011654600000000 ] - [ -0.0001113500000000, -0.0001113500000000, -0.0005319100000000 ] - [ -0.0035163700000000, -0.0035163700000000, -0.0096897000000000 ] - [ -0.0000633000000000, -0.0001640400000000, -0.0011654600000000 ] - [ -0.0003982900000000, -0.0001761300000000, 0.0006392900000000 ] - [ -0.0002017100000000, -0.0002017100000000, 0.0002888200000000 ] - [ -0.0021099300000000, -0.0021099300000000, 0.0039963200000000 ] - [ -0.0001761300000000, -0.0003982900000000, 0.0006392900000000 ] - [ -0.0003942400000000, 0.0003609100000000, -0.0028672900000000 ] - [ 0.0007848100000000, 0.0001374200000000, -0.0028659200000000 ] - [ 0.0000070100000000, -0.0001251800000000, -0.0006470300000000 ] - [ 0.0001020500000000, -0.0001864700000000, -0.0006468600000000 ] - [ 0.0006993300000000, -0.0008934300000000, 0.0012750700000000 ] - [ 0.0003193600000000, -0.0006612700000000, 0.0012757100000000 ] - [ 0.0002781800000000, 0.0007689900000000, 0.0008186900000000 ] - [ 0.0005227100000000, -0.0004644200000000, 0.0008218300000000 ] - [ 0.0001374200000000, 0.0007848100000000, -0.0028659200000000 ] - [ -0.0001864700000000, 0.0001020500000000, -0.0006468600000000 ] - [ 0.0003609100000000, -0.0003942400000000, -0.0028672900000000 ] - [ -0.0001251800000000, 0.0000070100000000, -0.0006470300000000 ] - [ -0.0006612700000000, 0.0003193600000000, 0.0012757100000000 ] - [ -0.0004644200000000, 0.0005227100000000, 0.0008218300000000 ] - [ -0.0008934300000000, 0.0006993300000000, 0.0012750700000000 ] - [ 0.0007689900000000, 0.0002781800000000, 0.0008186900000000 ] - [ -0.0024381300000000, -0.0024381300000000, 0.0162513900000000 ] - [ 0.0003195800000000, 0.0000548200000000, 0.0001180200000000 ] - [ 0.0000548200000000, 0.0003195800000000, 0.0001180200000000 ] - [ 0.0002903700000000, 0.0002903700000000, 0.0000329900000000 ] - [ -0.0000703900000000, -0.0000703900000000, 0.0046671600000000 ] - [ 0.0005323100000000, 0.0001203500000000, 0.0000295100000000 ] - [ 0.0001203500000000, 0.0005323100000000, 0.0000295100000000 ] - [ 0.0004391500000000, 0.0004391500000000, -0.0000270000000000 ] - [ -0.0002482200000000, 0.0049038600000000, 0.0027094300000000 ] - [ -0.0003278300000000, 0.0002933600000000, 0.0001950700000000 ] - [ 0.0022508900000000, -0.0023050200000000, 0.0026951700000000 ] - [ 0.0000204800000000, -0.0001285400000000, 0.0001962700000000 ] - [ -0.0006485300000000, -0.0001503100000000, 0.0004180100000000 ] - [ -0.0002080200000000, 0.0002546100000000, -0.0001243800000000 ] - [ -0.0012177300000000, 0.0013452800000000, 0.0004190700000000 ] - [ 0.0002834900000000, 0.0006052000000000, -0.0001247100000000 ] - [ -0.0004373100000000, 0.0007056300000000, 0.0003607900000000 ] - [ 0.0000712700000000, 0.0000712700000000, 0.0000234700000000 ] - [ -0.0013711500000000, -0.0013711500000000, 0.0001923700000000 ] - [ 0.0007056300000000, -0.0004373100000000, 0.0003607900000000 ] - [ -0.0000839000000000, -0.0011587100000000, 0.0005488500000000 ] - [ -0.0004419400000000, -0.0004419400000000, 0.0002409400000000 ] - [ 0.0105239300000000, 0.0105239300000000, 0.0114156100000000 ] - [ -0.0011587100000000, -0.0000839000000000, 0.0005488500000000 ] - [ -0.0023050200000000, 0.0022508900000000, 0.0026951700000000 ] - [ 0.0049038600000000, -0.0002482200000000, 0.0027094300000000 ] - [ -0.0001285400000000, 0.0000204800000000, 0.0001962700000000 ] - [ 0.0002933600000000, -0.0003278300000000, 0.0001950700000000 ] - [ 0.0013452800000000, -0.0012177300000000, 0.0004190700000000 ] - [ -0.0001503100000000, -0.0006485300000000, 0.0004180100000000 ] - [ 0.0006052000000000, 0.0002834900000000, -0.0001247100000000 ] - [ 0.0002546100000000, -0.0002080200000000, -0.0001243800000000 ] - [ 0.0315073500000000, 0.0315073500000000, 0.0757736800000000 ] - [ 0.0000144800000000, 0.0000872500000000, 0.0004835300000000 ] - [ 0.0000872500000000, 0.0000144800000000, 0.0004835300000000 ] - [ -0.0000178800000000, -0.0000178800000000, 0.0001670800000000 ] - [ 0.0022483900000000, 0.0022483900000000, -0.0016378800000000 ] - [ 0.0000721400000000, -0.0001765700000000, -0.0004333800000000 ] - [ -0.0001765700000000, 0.0000721400000000, -0.0004333800000000 ] - [ -0.0000654500000000, -0.0000654500000000, -0.0001694500000000 ] - [ -0.0000013600000000, 0.0001033200000000, 0.0007352800000000 ] - [ -0.0007701100000000, -0.0007701100000000, 0.0012319000000000 ] - [ 0.0001263500000000, 0.0001263500000000, 0.0004333000000000 ] - [ 0.0001033200000000, -0.0000013600000000, 0.0007352800000000 ] - [ 0.0003891100000000, -0.0000665400000000, -0.0011740300000000 ] - [ 0.0001129700000000, 0.0001129700000000, -0.0019333400000000 ] - [ -0.0000324200000000, -0.0000324200000000, -0.0005060000000000 ] - [ -0.0000665400000000, 0.0003891100000000, -0.0011740300000000 ] - [ -0.0010907500000000, 0.0021161100000000, 0.0021332100000000 ] - [ 0.0003076400000000, 0.0000303700000000, 0.0003462000000000 ] - [ 0.0005384500000000, -0.0026343400000000, 0.0018033100000000 ] - [ -0.0001551300000000, -0.0001681900000000, 0.0002860800000000 ] - [ 0.0007275500000000, -0.0010469400000000, -0.0022659700000000 ] - [ -0.0004726500000000, -0.0001590100000000, -0.0004651200000000 ] - [ 0.0004138700000000, 0.0005615400000000, -0.0010278500000000 ] - [ -0.0003458700000000, 0.0000290900000000, -0.0002806200000000 ] - [ -0.0026343400000000, 0.0005384500000000, 0.0018033100000000 ] - [ 0.0021161100000000, -0.0010907500000000, 0.0021332100000000 ] - [ -0.0001681900000000, -0.0001551300000000, 0.0002860800000000 ] - [ 0.0000303700000000, 0.0003076400000000, 0.0003462000000000 ] - [ 0.0005615400000000, 0.0004138700000000, -0.0010278500000000 ] - [ -0.0010469400000000, 0.0007275500000000, -0.0022659700000000 ] - [ 0.0000290900000000, -0.0003458700000000, -0.0002806200000000 ] - [ -0.0001590100000000, -0.0004726500000000, -0.0004651200000000 ] - [ 0.0017939100000000, -0.0012873700000000, 0.0009953400000000 ] - [ -0.0014566900000000, -0.0014566900000000, 0.0014910100000000 ] - [ 0.0006006100000000, 0.0006006100000000, 0.0015142300000000 ] - [ -0.0012873700000000, 0.0017939100000000, 0.0009953400000000 ] - [ -0.0004576800000000, 0.0003929700000000, -0.0009404900000000 ] - [ 0.0002750700000000, 0.0002750700000000, -0.0011521200000000 ] - [ -0.0029919800000000, -0.0029919800000000, -0.0047737000000000 ] - [ 0.0003929700000000, -0.0004576800000000, -0.0009404900000000 ] - [ 0.0048102500000000, -0.0004571300000000, 0.0072216900000000 ] - [ -0.0026617600000000, -0.0000775200000000, 0.0016766900000000 ] - [ 0.0004087900000000, 0.0000420100000000, 0.0004413500000000 ] - [ -0.0003547400000000, 0.0000581700000000, 0.0003154600000000 ] - [ -0.0014499700000000, 0.0035486700000000, -0.0050564900000000 ] - [ 0.0002165300000000, 0.0004959200000000, -0.0010334100000000 ] - [ -0.0000475200000000, -0.0006971600000000, -0.0004263900000000 ] - [ -0.0002310500000000, 0.0000558700000000, -0.0003588900000000 ] - [ -0.0000775200000000, -0.0026617600000000, 0.0016766900000000 ] - [ 0.0000581700000000, -0.0003547400000000, 0.0003154600000000 ] - [ -0.0004571300000000, 0.0048102500000000, 0.0072216900000000 ] - [ 0.0000420100000000, 0.0004087900000000, 0.0004413500000000 ] - [ 0.0004959200000000, 0.0002165300000000, -0.0010334100000000 ] - [ 0.0000558700000000, -0.0002310500000000, -0.0003588900000000 ] - [ 0.0035486700000000, -0.0014499700000000, -0.0050564900000000 ] - [ -0.0006971600000000, -0.0000475200000000, -0.0004263900000000 ] - [ 0.0168658500000000, 0.0168658500000000, 0.0278015200000000 ] - [ 0.0004358600000000, -0.0002687400000000, 0.0007795600000000 ] - [ -0.0002687400000000, 0.0004358600000000, 0.0007795600000000 ] - [ -0.0002705300000000, -0.0002705300000000, 0.0002363300000000 ] - [ 0.0014413400000000, 0.0014413400000000, -0.0036112000000000 ] - [ -0.0007054400000000, 0.0005913000000000, -0.0006680600000000 ] - [ 0.0005913000000000, -0.0007054400000000, -0.0006680600000000 ] - [ -0.0007222300000000, -0.0007222300000000, -0.0001881300000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0041494000000000, -0.0080285000000000, -0.0011220000000000 ] - [ -0.0003709500000000, -0.0003823800000000, 0.0003736600000000 ] - [ 0.0016687100000000, 0.0020000200000000, 0.0009205200000000 ] - [ -0.0003882000000000, 0.0001849300000000, 0.0001419500000000 ] - [ 0.0000231500000000, 0.0008858400000000, -0.0013367100000000 ] - [ -0.0000085700000000, 0.0001775100000000, -0.0002870100000000 ] - [ 0.0008702700000000, -0.0016136800000000, -0.0011345800000000 ] - [ -0.0002143100000000, -0.0002863300000000, -0.0001608100000000 ] - [ 0.0020000200000000, 0.0016687100000000, 0.0009205200000000 ] - [ -0.0080285000000000, 0.0041494000000000, -0.0011220000000000 ] - [ 0.0001849300000000, -0.0003882000000000, 0.0001419500000000 ] - [ -0.0003823800000000, -0.0003709500000000, 0.0003736600000000 ] - [ -0.0016136800000000, 0.0008702700000000, -0.0011345800000000 ] - [ 0.0008858400000000, 0.0000231500000000, -0.0013367100000000 ] - [ -0.0002863300000000, -0.0002143100000000, -0.0001608100000000 ] - [ 0.0001775100000000, -0.0000085700000000, -0.0002870100000000 ] - [ 0.0617392800000000, 0.0617392800000000, 0.1445576900000000 ] - [ 0.0000753500000000, 0.0005423900000000, 0.0007657400000000 ] - [ 0.0005423900000000, 0.0000753500000000, 0.0007657400000000 ] - [ 0.0001736200000000, 0.0001736200000000, 0.0001923500000000 ] - [ 0.0000266800000000, 0.0000266800000000, -0.0024157100000000 ] - [ -0.0000543600000000, 0.0002273400000000, -0.0006591400000000 ] - [ 0.0002273400000000, -0.0000543600000000, -0.0006591400000000 ] - [ 0.0000427900000000, 0.0000427900000000, -0.0002758800000000 ] - [ -0.0003045700000000, -0.0004066600000000, 0.0011172600000000 ] - [ -0.0003563400000000, -0.0003563400000000, 0.0004799200000000 ] - [ 0.0031412100000000, 0.0031412100000000, 0.0097405900000000 ] - [ -0.0004066600000000, -0.0003045700000000, 0.0011172600000000 ] - [ -0.0000700500000000, -0.0002914700000000, -0.0006884400000000 ] - [ -0.0002716000000000, -0.0002716000000000, -0.0003313200000000 ] - [ 0.0016280700000000, 0.0016280700000000, -0.0040282500000000 ] - [ -0.0002914700000000, -0.0000700500000000, -0.0006884400000000 ] - [ 0.0008792400000000, -0.0008318700000000, 0.0028062200000000 ] - [ -0.0003250300000000, -0.0006140600000000, 0.0028042500000000 ] - [ 0.0004629500000000, -0.0003474900000000, 0.0006022100000000 ] - [ 0.0003674600000000, -0.0002827800000000, 0.0006011900000000 ] - [ -0.0002319800000000, 0.0004265500000000, -0.0013211400000000 ] - [ 0.0001469500000000, 0.0001952800000000, -0.0013251100000000 ] - [ 0.0001879600000000, -0.0012402200000000, -0.0008725400000000 ] - [ -0.0000517200000000, -0.0000068900000000, -0.0008663100000000 ] - [ -0.0006140600000000, -0.0003250300000000, 0.0028042500000000 ] - [ -0.0002827800000000, 0.0003674600000000, 0.0006011900000000 ] - [ -0.0008318700000000, 0.0008792400000000, 0.0028062200000000 ] - [ -0.0003474900000000, 0.0004629500000000, 0.0006022100000000 ] - [ 0.0001952800000000, 0.0001469500000000, -0.0013251100000000 ] - [ -0.0000068900000000, -0.0000517200000000, -0.0008663100000000 ] - [ 0.0004265500000000, -0.0002319800000000, -0.0013211400000000 ] - [ -0.0012402200000000, 0.0001879600000000, -0.0008725400000000 ] - [ 0.0028851200000000, 0.0028851200000000, -0.0159195800000000 ] - [ 0.0001456600000000, 0.0004114700000000, -0.0000671500000000 ] - [ 0.0004114700000000, 0.0001456600000000, -0.0000671500000000 ] - [ 0.0001791700000000, 0.0001791700000000, 0.0000136000000000 ] - [ 0.0005057700000000, 0.0005057700000000, -0.0047021700000000 ] - [ -0.0000659700000000, 0.0003482000000000, 0.0000214900000000 ] - [ 0.0003482000000000, -0.0000659700000000, 0.0000214900000000 ] - [ 0.0000296600000000, 0.0000296600000000, 0.0000763500000000 ] - [ -0.0002319400000000, -0.0044110300000000, -0.0026273100000000 ] - [ -0.0001407500000000, 0.0001758500000000, -0.0001499100000000 ] - [ -0.0027145400000000, 0.0027731600000000, -0.0026438300000000 ] - [ -0.0004891200000000, 0.0005954500000000, -0.0001471100000000 ] - [ 0.0001795700000000, 0.0006215400000000, -0.0003696100000000 ] - [ -0.0002606900000000, 0.0002129200000000, 0.0001740200000000 ] - [ 0.0007523400000000, -0.0008772900000000, -0.0003642600000000 ] - [ -0.0007576500000000, -0.0001368500000000, 0.0001731100000000 ] - [ -0.0000328900000000, -0.0011780900000000, -0.0003153200000000 ] - [ -0.0005404000000000, -0.0005404000000000, 0.0000231000000000 ] - [ 0.0008982500000000, 0.0008982500000000, -0.0001563200000000 ] - [ -0.0011780900000000, -0.0000328900000000, -0.0003153200000000 ] - [ -0.0003826100000000, 0.0006944000000000, -0.0004992200000000 ] - [ -0.0000229600000000, -0.0000229600000000, -0.0001857900000000 ] - [ -0.0111714000000000, -0.0111714000000000, -0.0114802200000000 ] - [ 0.0006944000000000, -0.0003826100000000, -0.0004992200000000 ] - [ 0.0027731600000000, -0.0027145400000000, -0.0026438300000000 ] - [ -0.0044110300000000, -0.0002319400000000, -0.0026273100000000 ] - [ 0.0005954500000000, -0.0004891200000000, -0.0001471100000000 ] - [ 0.0001758500000000, -0.0001407500000000, -0.0001499100000000 ] - [ -0.0008772900000000, 0.0007523400000000, -0.0003642600000000 ] - [ 0.0006215400000000, 0.0001795700000000, -0.0003696100000000 ] - [ -0.0001368500000000, -0.0007576500000000, 0.0001731100000000 ] - [ 0.0002129200000000, -0.0002606900000000, 0.0001740200000000 ] - [ -0.0333548800000000, -0.0333548800000000, -0.0785714700000000 ] - [ -0.0000183000000000, -0.0000883000000000, -0.0004868900000000 ] - [ -0.0000883000000000, -0.0000183000000000, -0.0004868900000000 ] - [ 0.0000160800000000, 0.0000160800000000, -0.0001694300000000 ] - [ -0.0022174700000000, -0.0022174700000000, 0.0016550300000000 ] - [ -0.0000716000000000, 0.0001774000000000, 0.0004335600000000 ] - [ 0.0001774000000000, -0.0000716000000000, 0.0004335600000000 ] - [ 0.0000654500000000, 0.0000654500000000, 0.0001661900000000 ] - [ 0.0000024100000000, -0.0001039700000000, -0.0007406600000000 ] - [ 0.0007579800000000, 0.0007579800000000, -0.0012269500000000 ] - [ -0.0001261100000000, -0.0001261100000000, -0.0004368000000000 ] - [ -0.0001039700000000, 0.0000024100000000, -0.0007406600000000 ] - [ -0.0003859000000000, 0.0000636700000000, 0.0011756600000000 ] - [ -0.0001155800000000, -0.0001155800000000, 0.0019202900000000 ] - [ 0.0000311300000000, 0.0000311300000000, 0.0005084300000000 ] - [ 0.0000636700000000, -0.0003859000000000, 0.0011756600000000 ] - [ 0.0010359600000000, -0.0019760400000000, -0.0022297100000000 ] - [ -0.0003057500000000, -0.0000291400000000, -0.0003485400000000 ] - [ -0.0005445300000000, 0.0026381700000000, -0.0018158800000000 ] - [ 0.0001565200000000, 0.0001702400000000, -0.0002850300000000 ] - [ -0.0007235900000000, 0.0010350400000000, 0.0022634300000000 ] - [ 0.0004722500000000, 0.0001577000000000, 0.0004648200000000 ] - [ -0.0004141900000000, -0.0005555400000000, 0.0010279600000000 ] - [ 0.0003456300000000, -0.0000295800000000, 0.0002788700000000 ] - [ 0.0026381700000000, -0.0005445300000000, -0.0018158800000000 ] - [ -0.0019760400000000, 0.0010359600000000, -0.0022297100000000 ] - [ 0.0001702400000000, 0.0001565200000000, -0.0002850300000000 ] - [ -0.0000291400000000, -0.0003057500000000, -0.0003485400000000 ] - [ -0.0005555400000000, -0.0004141900000000, 0.0010279600000000 ] - [ 0.0010350400000000, -0.0007235900000000, 0.0022634300000000 ] - [ -0.0000295800000000, 0.0003456300000000, 0.0002788700000000 ] - [ 0.0001577000000000, 0.0004722500000000, 0.0004648200000000 ] - [ -0.0015905700000000, 0.0015049400000000, -0.0009932200000000 ] - [ 0.0016481200000000, 0.0016481200000000, -0.0014842400000000 ] - [ -0.0003888800000000, -0.0003888800000000, -0.0015014000000000 ] - [ 0.0015049400000000, -0.0015905700000000, -0.0009932200000000 ] - [ 0.0006677300000000, -0.0001821700000000, 0.0009401000000000 ] - [ -0.0000622100000000, -0.0000622100000000, 0.0011512200000000 ] - [ 0.0032141600000000, 0.0032141600000000, 0.0047877700000000 ] - [ -0.0001821700000000, 0.0006677300000000, 0.0009401000000000 ] - [ -0.0053471200000000, 0.0007088300000000, -0.0069723400000000 ] - [ 0.0024551100000000, 0.0002934400000000, -0.0016681300000000 ] - [ -0.0006216500000000, 0.0001686900000000, -0.0004411900000000 ] - [ 0.0001456100000000, 0.0001559500000000, -0.0003122100000000 ] - [ 0.0012406400000000, -0.0033585300000000, 0.0050532500000000 ] - [ -0.0004239200000000, -0.0002889100000000, 0.0010312800000000 ] - [ -0.0001633900000000, 0.0009099700000000, 0.0004277500000000 ] - [ 0.0000188700000000, 0.0001542300000000, 0.0003579300000000 ] - [ 0.0002934400000000, 0.0024551100000000, -0.0016681300000000 ] - [ 0.0001559500000000, 0.0001456100000000, -0.0003122100000000 ] - [ 0.0007088300000000, -0.0053471200000000, -0.0069723400000000 ] - [ 0.0001686900000000, -0.0006216500000000, -0.0004411900000000 ] - [ -0.0002889100000000, -0.0004239200000000, 0.0010312800000000 ] - [ 0.0001542300000000, 0.0000188700000000, 0.0003579300000000 ] - [ -0.0033585300000000, 0.0012406400000000, 0.0050532500000000 ] - [ 0.0009099700000000, -0.0001633900000000, 0.0004277500000000 ] - [ -0.0161887900000000, -0.0161887900000000, -0.0271449500000000 ] - [ -0.0006468100000000, 0.0000558800000000, -0.0007711500000000 ] - [ 0.0000558800000000, -0.0006468100000000, -0.0007711500000000 ] - [ 0.0000593200000000, 0.0000593200000000, -0.0002359600000000 ] - [ -0.0016531200000000, -0.0016531200000000, 0.0036012100000000 ] - [ 0.0004974900000000, -0.0008019900000000, 0.0006678700000000 ] - [ -0.0008019900000000, 0.0004974900000000, 0.0006678700000000 ] - [ 0.0005166600000000, 0.0005166600000000, 0.0001894400000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0006209200000000, -0.0014129500000000, -0.0009880400000000 ] - [ -0.0001066100000000, -0.0000351300000000, -0.0000167100000000 ] - [ 0.0006220100000000, -0.0013987500000000, 0.0009809300000000 ] - [ -0.0001073800000000, -0.0000361300000000, 0.0000168700000000 ] - [ 0.0006209200000000, -0.0014129500000000, 0.0009880400000000 ] - [ -0.0001066100000000, -0.0000351300000000, 0.0000167100000000 ] - [ 0.0006220100000000, -0.0013987500000000, -0.0009809300000000 ] - [ -0.0001073800000000, -0.0000361300000000, -0.0000168700000000 ] - [ -0.0000105200000000, 0.0007797900000000, 0.0001088900000000 ] - [ -0.0000346200000000, 0.0007788200000000, -0.0001229800000000 ] - [ -0.0000479800000000, -0.0004143300000000, 0.0000166200000000 ] - [ -0.0000489600000000, -0.0004135000000000, -0.0000178800000000 ] - [ -0.0000105200000000, 0.0007797900000000, -0.0001088900000000 ] - [ -0.0000346200000000, 0.0007788200000000, 0.0001229800000000 ] - [ -0.0000479800000000, -0.0004143300000000, -0.0000166200000000 ] - [ -0.0000489600000000, -0.0004135000000000, 0.0000178800000000 ] - [ 0.0441414700000000, 0.0331840800000000, 0.0329883000000000 ] - [ 0.0000689800000000, 0.0003967100000000, -0.0000060900000000 ] - [ 0.0003166400000000, -0.0004666000000000, 0.0000601400000000 ] - [ 0.0001251700000000, 0.0000276600000000, -0.0000439200000000 ] - [ 0.0006456200000000, 0.0012119600000000, 0.0022088700000000 ] - [ 0.0001743400000000, 0.0004369700000000, 0.0000448600000000 ] - [ 0.0002605800000000, -0.0002142400000000, -0.0002023500000000 ] - [ 0.0001569700000000, 0.0000490200000000, -0.0000935700000000 ] - [ -0.0001513800000000, -0.0009343200000000, -0.0001166800000000 ] - [ -0.0003426900000000, -0.0004385000000000, -0.0000131100000000 ] - [ 0.0433292700000000, 0.0317197900000000, -0.0318461700000000 ] - [ -0.0003981600000000, -0.0000770500000000, -0.0000395600000000 ] - [ -0.0002079700000000, -0.0006834600000000, 0.0001491300000000 ] - [ -0.0003059800000000, -0.0004127100000000, 0.0000319500000000 ] - [ 0.0001799000000000, 0.0007431900000000, -0.0022520300000000 ] - [ -0.0002989800000000, -0.0000323200000000, -0.0000966000000000 ] - [ 0.0018005200000000, -0.0010560100000000, -0.0007896300000000 ] - [ -0.0000602100000000, -0.0000348200000000, -0.0000255000000000 ] - [ -0.0000527600000000, -0.0006320900000000, 0.0000751600000000 ] - [ 0.0004052500000000, -0.0004538700000000, 0.0000966700000000 ] - [ 0.0004339100000000, -0.0002664900000000, 0.0000883100000000 ] - [ -0.0004116000000000, -0.0000788000000000, 0.0003506200000000 ] - [ 0.0002739200000000, -0.0003901900000000, -0.0000953700000000 ] - [ 0.0002877900000000, -0.0003032900000000, -0.0000585000000000 ] - [ -0.0005224100000000, -0.0001602600000000, -0.0001304000000000 ] - [ -0.0000617200000000, 0.0000144300000000, -0.0001518000000000 ] - [ 0.0013434500000000, -0.0006107600000000, 0.0007351200000000 ] - [ -0.0005258800000000, 0.0004264700000000, -0.0000268200000000 ] - [ -0.0001939900000000, 0.0000886100000000, 0.0000299200000000 ] - [ -0.0001808000000000, 0.0001670300000000, 0.0000083600000000 ] - [ -0.0000358800000000, 0.0002034100000000, -0.0001380800000000 ] - [ -0.0008813500000000, 0.0003827400000000, -0.0004213600000000 ] - [ 0.0006456200000000, 0.0012119600000000, -0.0022088700000000 ] - [ 0.0001743400000000, 0.0004369700000000, -0.0000448600000000 ] - [ 0.0002605800000000, -0.0002142400000000, 0.0002023500000000 ] - [ 0.0001569700000000, 0.0000490200000000, 0.0000935700000000 ] - [ 0.0441414700000000, 0.0331840800000000, -0.0329883000000000 ] - [ 0.0000689800000000, 0.0003967100000000, 0.0000060900000000 ] - [ 0.0003166400000000, -0.0004666000000000, -0.0000601400000000 ] - [ 0.0001251700000000, 0.0000276600000000, 0.0000439200000000 ] - [ -0.0001939900000000, 0.0000886100000000, -0.0000299200000000 ] - [ -0.0001808000000000, 0.0001670300000000, -0.0000083600000000 ] - [ -0.0000358800000000, 0.0002034100000000, 0.0001380800000000 ] - [ -0.0008813500000000, 0.0003827400000000, 0.0004213600000000 ] - [ -0.0005224100000000, -0.0001602600000000, 0.0001304000000000 ] - [ -0.0000617200000000, 0.0000144300000000, 0.0001518000000000 ] - [ 0.0013434500000000, -0.0006107600000000, -0.0007351200000000 ] - [ -0.0005258800000000, 0.0004264700000000, 0.0000268200000000 ] - [ -0.0002079700000000, -0.0006834600000000, -0.0001491300000000 ] - [ -0.0003059800000000, -0.0004127100000000, -0.0000319500000000 ] - [ 0.0001799000000000, 0.0007431900000000, 0.0022520300000000 ] - [ -0.0002989800000000, -0.0000323200000000, 0.0000966000000000 ] - [ -0.0001513800000000, -0.0009343200000000, 0.0001166800000000 ] - [ -0.0003426900000000, -0.0004385000000000, 0.0000131100000000 ] - [ 0.0433292700000000, 0.0317197900000000, 0.0318461700000000 ] - [ -0.0003981600000000, -0.0000770500000000, 0.0000395600000000 ] - [ 0.0004339100000000, -0.0002664900000000, -0.0000883100000000 ] - [ -0.0004116000000000, -0.0000788000000000, -0.0003506200000000 ] - [ 0.0002739200000000, -0.0003901900000000, 0.0000953700000000 ] - [ 0.0002877900000000, -0.0003032900000000, 0.0000585000000000 ] - [ 0.0018005200000000, -0.0010560100000000, 0.0007896300000000 ] - [ -0.0000602100000000, -0.0000348200000000, 0.0000255000000000 ] - [ -0.0000527600000000, -0.0006320900000000, -0.0000751600000000 ] - [ 0.0004052500000000, -0.0004538700000000, -0.0000966700000000 ] - [ -0.2049826000000000, -0.1208761300000000, 0.0000000000000000 ] - [ 0.0001285900000000, 0.0000141300000000, 0.0000000000000000 ] - [ 0.0003801500000000, 0.0000129900000000, 0.0000000000000000 ] - [ 0.0000846900000000, 0.0000379600000000, 0.0000000000000000 ] - [ -0.0011985600000000, -0.0009027600000000, 0.0000000000000000 ] - [ -0.0000818500000000, 0.0000466200000000, 0.0000000000000000 ] - [ 0.0002085300000000, 0.0000430100000000, 0.0000000000000000 ] - [ 0.0000723600000000, 0.0000327100000000, 0.0000000000000000 ] - [ -0.0002467200000000, 0.0004901400000000, 0.0000000000000000 ] - [ -0.0002532700000000, -0.0004967000000000, 0.0000000000000000 ] - [ -0.0002496900000000, -0.0004875600000000, 0.0000000000000000 ] - [ -0.0002532100000000, 0.0004959900000000, 0.0000000000000000 ] - [ -0.0001145700000000, -0.0000245300000000, 0.0000000000000000 ] - [ -0.0001140400000000, 0.0000223700000000, 0.0000000000000000 ] - [ -0.0001164000000000, 0.0000255800000000, 0.0000000000000000 ] - [ -0.0001111400000000, -0.0000267000000000, 0.0000000000000000 ] - [ -0.0014623200000000, 0.0043446300000000, 0.0000000000000000 ] - [ 0.0001268300000000, -0.0000177700000000, 0.0000000000000000 ] - [ -0.0014517700000000, 0.0043680200000000, 0.0000000000000000 ] - [ 0.0001268900000000, -0.0000119000000000, 0.0000000000000000 ] - [ -0.0001514700000000, 0.0001697600000000, 0.0000000000000000 ] - [ 0.0001448500000000, 0.0000336100000000, 0.0000000000000000 ] - [ -0.0001510800000000, 0.0001684000000000, 0.0000000000000000 ] - [ 0.0001465500000000, 0.0000352200000000, 0.0000000000000000 ] - [ 0.0132760000000000, -0.0014664000000000, 0.0000000000000000 ] - [ 0.0136526700000000, -0.0014583800000000, 0.0000000000000000 ] - [ -0.0000173600000000, 0.0005022700000000, 0.0000000000000000 ] - [ -0.0000171000000000, 0.0005032800000000, 0.0000000000000000 ] - [ 0.0001104900000000, -0.0004261400000000, 0.0000000000000000 ] - [ 0.0001128100000000, -0.0004237700000000, 0.0000000000000000 ] - [ -0.0000044900000000, 0.0002558400000000, 0.0000000000000000 ] - [ -0.0000043300000000, 0.0002570700000000, 0.0000000000000000 ] - [ -0.0003857800000000, 0.0007545200000000, 0.0002655000000000 ] - [ 0.0005201800000000, 0.0006320900000000, 0.0001459900000000 ] - [ 0.0038722200000000, 0.0014146900000000, -0.0033786200000000 ] - [ -0.0001051600000000, -0.0003352700000000, -0.0001938700000000 ] - [ -0.0003857800000000, 0.0007545200000000, -0.0002655000000000 ] - [ 0.0005201800000000, 0.0006320900000000, -0.0001459900000000 ] - [ 0.0038722200000000, 0.0014146900000000, 0.0033786200000000 ] - [ -0.0001051600000000, -0.0003352700000000, 0.0001938700000000 ] - [ -0.0035908900000000, -0.0040815000000000, -0.0003214500000000 ] - [ 0.0003057200000000, -0.0003034700000000, -0.0000426800000000 ] - [ -0.0000024600000000, 0.0011806900000000, -0.0001685800000000 ] - [ -0.0001588000000000, 0.0004269900000000, -0.0000566000000000 ] - [ -0.0035908900000000, -0.0040815000000000, 0.0003214500000000 ] - [ 0.0003057200000000, -0.0003034700000000, 0.0000426800000000 ] - [ -0.0000024600000000, 0.0011806900000000, 0.0001685800000000 ] - [ -0.0001588000000000, 0.0004269900000000, 0.0000566000000000 ] - [ 0.0002152900000000, 0.0009737200000000, 0.0001714100000000 ] - [ 0.0000563600000000, 0.0002159300000000, 0.0000575800000000 ] - [ -0.0033643000000000, -0.0043119300000000, 0.0003537900000000 ] - [ 0.0005171500000000, -0.0005180500000000, 0.0000401200000000 ] - [ 0.0002152900000000, 0.0009737200000000, -0.0001714100000000 ] - [ 0.0000563600000000, 0.0002159300000000, -0.0000575800000000 ] - [ -0.0033643000000000, -0.0043119300000000, -0.0003537900000000 ] - [ 0.0005171500000000, -0.0005180500000000, -0.0000401200000000 ] - [ 0.0037123600000000, 0.0012511800000000, 0.0034311300000000 ] - [ -0.0003147400000000, -0.0005432200000000, 0.0001888300000000 ] - [ -0.0005856700000000, 0.0005438100000000, -0.0002646000000000 ] - [ 0.0003149100000000, 0.0004252800000000, -0.0001428900000000 ] - [ 0.0037123600000000, 0.0012511800000000, -0.0034311300000000 ] - [ -0.0003147400000000, -0.0005432200000000, -0.0001888300000000 ] - [ -0.0005856700000000, 0.0005438100000000, 0.0002646000000000 ] - [ 0.0003149100000000, 0.0004252800000000, 0.0001428900000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0009019000000000, -0.0024774700000000, -0.0009365500000000 ] - [ -0.0000963200000000, -0.0002448300000000, 0.0000131600000000 ] - [ -0.0009019000000000, 0.0024774700000000, -0.0009365500000000 ] - [ 0.0000963200000000, 0.0002448300000000, 0.0000131600000000 ] - [ -0.0009115000000000, 0.0024842500000000, -0.0009284800000000 ] - [ 0.0000976700000000, 0.0002460700000000, 0.0000155500000000 ] - [ 0.0009115000000000, -0.0024842500000000, -0.0009284800000000 ] - [ -0.0000976700000000, -0.0002460700000000, 0.0000155500000000 ] - [ 0.0024774700000000, -0.0009019000000000, -0.0009365500000000 ] - [ -0.0024774700000000, 0.0009019000000000, -0.0009365500000000 ] - [ 0.0002448300000000, 0.0000963200000000, 0.0000131600000000 ] - [ -0.0002448300000000, -0.0000963200000000, 0.0000131600000000 ] - [ -0.0024842500000000, 0.0009115000000000, -0.0009284800000000 ] - [ 0.0024842500000000, -0.0009115000000000, -0.0009284800000000 ] - [ -0.0002460700000000, -0.0000976700000000, 0.0000155500000000 ] - [ 0.0002460700000000, 0.0000976700000000, 0.0000155500000000 ] - [ 0.0287514000000000, 0.0287514000000000, 0.0786103000000000 ] - [ 0.0002849500000000, 0.0003367100000000, 0.0004584600000000 ] - [ 0.0003367100000000, 0.0002849500000000, 0.0004584600000000 ] - [ 0.0003506200000000, 0.0003506200000000, 0.0001404800000000 ] - [ -0.0003067700000000, -0.0003067700000000, -0.0016887700000000 ] - [ -0.0000485000000000, 0.0002034500000000, -0.0004601100000000 ] - [ 0.0002034500000000, -0.0000485000000000, -0.0004601100000000 ] - [ 0.0001184400000000, 0.0001184400000000, -0.0001913200000000 ] - [ -0.0003367100000000, -0.0002849500000000, 0.0004584600000000 ] - [ -0.0003506200000000, -0.0003506200000000, 0.0001404800000000 ] - [ -0.0287514000000000, -0.0287514000000000, 0.0786103000000000 ] - [ -0.0002849500000000, -0.0003367100000000, 0.0004584600000000 ] - [ -0.0002034500000000, 0.0000485000000000, -0.0004601100000000 ] - [ -0.0001184400000000, -0.0001184400000000, -0.0001913200000000 ] - [ 0.0003067700000000, 0.0003067700000000, -0.0016887700000000 ] - [ 0.0000485000000000, -0.0002034500000000, -0.0004601100000000 ] - [ 0.0007950900000000, -0.0007950900000000, 0.0012012900000000 ] - [ -0.0004041400000000, -0.0007656000000000, 0.0007076600000000 ] - [ 0.0007656000000000, 0.0004041400000000, 0.0007076600000000 ] - [ 0.0002961200000000, -0.0002961200000000, 0.0004111200000000 ] - [ -0.0011956000000000, 0.0011956000000000, -0.0019473200000000 ] - [ 0.0015931000000000, 0.0000210600000000, -0.0012077400000000 ] - [ -0.0000210600000000, -0.0015931000000000, -0.0012077400000000 ] - [ 0.0001598800000000, -0.0001598800000000, -0.0005358600000000 ] - [ -0.0007656000000000, -0.0004041400000000, 0.0007076600000000 ] - [ -0.0002961200000000, 0.0002961200000000, 0.0004111200000000 ] - [ -0.0007950900000000, 0.0007950900000000, 0.0012012900000000 ] - [ 0.0004041400000000, 0.0007656000000000, 0.0007076600000000 ] - [ 0.0000210600000000, 0.0015931000000000, -0.0012077400000000 ] - [ -0.0001598800000000, 0.0001598800000000, -0.0005358600000000 ] - [ 0.0011956000000000, -0.0011956000000000, -0.0019473200000000 ] - [ -0.0015931000000000, -0.0000210600000000, -0.0012077400000000 ] - [ 0.0007763000000000, 0.0007763000000000, -0.0016021300000000 ] - [ 0.0005139600000000, 0.0002656300000000, -0.0004057800000000 ] - [ 0.0002656300000000, 0.0005139600000000, -0.0004057800000000 ] - [ 0.0003511800000000, 0.0003511800000000, -0.0001396400000000 ] - [ -0.0262943500000000, -0.0262943500000000, 0.0757342000000000 ] - [ 0.0001863500000000, 0.0001344000000000, 0.0005133800000000 ] - [ 0.0001344000000000, 0.0001863500000000, 0.0005133800000000 ] - [ 0.0001155400000000, 0.0001155400000000, 0.0001976300000000 ] - [ -0.0004863000000000, -0.0011201000000000, -0.0011427700000000 ] - [ -0.0003033200000000, 0.0003033200000000, -0.0004760100000000 ] - [ -0.0016622500000000, 0.0016622500000000, -0.0019048400000000 ] - [ 0.0011201000000000, 0.0004863000000000, -0.0011427700000000 ] - [ 0.0002950200000000, 0.0008790100000000, 0.0007644100000000 ] - [ -0.0001742700000000, 0.0001742700000000, 0.0004610200000000 ] - [ 0.0003330500000000, -0.0003330500000000, 0.0012645200000000 ] - [ -0.0008790100000000, -0.0002950200000000, 0.0007644100000000 ] - [ -0.0002656300000000, -0.0005139600000000, -0.0004057800000000 ] - [ -0.0003511800000000, -0.0003511800000000, -0.0001396400000000 ] - [ -0.0007763000000000, -0.0007763000000000, -0.0016021300000000 ] - [ -0.0005139600000000, -0.0002656300000000, -0.0004057800000000 ] - [ -0.0001344000000000, -0.0001863500000000, 0.0005133800000000 ] - [ -0.0001155400000000, -0.0001155400000000, 0.0001976300000000 ] - [ 0.0262943500000000, 0.0262943500000000, 0.0757342000000000 ] - [ -0.0001863500000000, -0.0001344000000000, 0.0005133800000000 ] - [ 0.0016622500000000, -0.0016622500000000, -0.0019048400000000 ] - [ -0.0011201000000000, -0.0004863000000000, -0.0011427700000000 ] - [ 0.0004863000000000, 0.0011201000000000, -0.0011427700000000 ] - [ 0.0003033200000000, -0.0003033200000000, -0.0004760100000000 ] - [ -0.0003330500000000, 0.0003330500000000, 0.0012645200000000 ] - [ 0.0008790100000000, 0.0002950200000000, 0.0007644100000000 ] - [ -0.0002950200000000, -0.0008790100000000, 0.0007644100000000 ] - [ 0.0001742700000000, -0.0001742700000000, 0.0004610200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3446632100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003327500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003327500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001769100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022676700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004501800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004501800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001913400000000 ] - [ 0.0000000700000000, -0.0000000700000000, -0.0008570800000000 ] - [ -0.0000045400000000, -0.0000045400000000, -0.0008521900000000 ] - [ 0.0000045400000000, 0.0000045400000000, -0.0008521900000000 ] - [ -0.0000000700000000, 0.0000000700000000, -0.0008570800000000 ] - [ -0.0000003500000000, 0.0000003500000000, 0.0012812400000000 ] - [ 0.0000007900000000, 0.0000007900000000, 0.0012825900000000 ] - [ -0.0000007900000000, -0.0000007900000000, 0.0012825900000000 ] - [ 0.0000003500000000, -0.0000003500000000, 0.0012812400000000 ] - [ -0.0000103300000000, 0.0000350400000000, -0.0057368400000000 ] - [ -0.0000008000000000, 0.0000000600000000, -0.0003397100000000 ] - [ 0.0000103300000000, -0.0000350400000000, -0.0057368400000000 ] - [ 0.0000008000000000, -0.0000000600000000, -0.0003397100000000 ] - [ 0.0000032500000000, -0.0000066300000000, 0.0014312700000000 ] - [ -0.0000015400000000, -0.0000015100000000, 0.0003914000000000 ] - [ -0.0000032500000000, 0.0000066300000000, 0.0014312700000000 ] - [ 0.0000015400000000, 0.0000015100000000, 0.0003914000000000 ] - [ -0.0000350400000000, 0.0000103300000000, -0.0057368400000000 ] - [ 0.0000350400000000, -0.0000103300000000, -0.0057368400000000 ] - [ -0.0000000600000000, 0.0000008000000000, -0.0003397100000000 ] - [ 0.0000000600000000, -0.0000008000000000, -0.0003397100000000 ] - [ 0.0000066300000000, -0.0000032500000000, 0.0014312700000000 ] - [ -0.0000066300000000, 0.0000032500000000, 0.0014312700000000 ] - [ 0.0000015100000000, 0.0000015400000000, 0.0003914000000000 ] - [ -0.0000015100000000, -0.0000015400000000, 0.0003914000000000 ] - [ -0.0006443800000000, 0.0008764700000000, -0.0000436400000000 ] - [ 0.0006623200000000, 0.0006623200000000, -0.0000848000000000 ] - [ -0.0034394100000000, -0.0034394100000000, 0.0048397900000000 ] - [ 0.0008764700000000, -0.0006443800000000, -0.0000436400000000 ] - [ 0.0008513700000000, -0.0006631900000000, -0.0000469400000000 ] - [ -0.0004585600000000, -0.0004585600000000, -0.0000864600000000 ] - [ 0.0036631300000000, 0.0036631300000000, 0.0048348700000000 ] - [ -0.0006631900000000, 0.0008513700000000, -0.0000469400000000 ] - [ -0.0084401900000000, 0.0084401900000000, 0.0128688200000000 ] - [ 0.0009271400000000, 0.0002514000000000, -0.0001186600000000 ] - [ -0.0002514000000000, -0.0009271400000000, -0.0001186600000000 ] - [ -0.0000762400000000, 0.0000762400000000, 0.0000154800000000 ] - [ 0.0081613400000000, -0.0081613400000000, 0.0126770200000000 ] - [ -0.0011390100000000, -0.0000317400000000, -0.0001256300000000 ] - [ 0.0000317400000000, 0.0011390100000000, -0.0001256300000000 ] - [ -0.0001366000000000, 0.0001366000000000, 0.0000143100000000 ] - [ 0.0002514000000000, 0.0009271400000000, -0.0001186600000000 ] - [ 0.0000762400000000, -0.0000762400000000, 0.0000154800000000 ] - [ 0.0084401900000000, -0.0084401900000000, 0.0128688200000000 ] - [ -0.0009271400000000, -0.0002514000000000, -0.0001186600000000 ] - [ -0.0000317400000000, -0.0011390100000000, -0.0001256300000000 ] - [ 0.0001366000000000, -0.0001366000000000, 0.0000143100000000 ] - [ -0.0081613400000000, 0.0081613400000000, 0.0126770200000000 ] - [ 0.0011390100000000, 0.0000317400000000, -0.0001256300000000 ] - [ 0.0034394100000000, 0.0034394100000000, 0.0048397900000000 ] - [ -0.0008764700000000, 0.0006443800000000, -0.0000436400000000 ] - [ 0.0006443800000000, -0.0008764700000000, -0.0000436400000000 ] - [ -0.0006623200000000, -0.0006623200000000, -0.0000848000000000 ] - [ -0.0036631300000000, -0.0036631300000000, 0.0048348700000000 ] - [ 0.0006631900000000, -0.0008513700000000, -0.0000469400000000 ] - [ -0.0008513700000000, 0.0006631900000000, -0.0000469400000000 ] - [ 0.0004585600000000, 0.0004585600000000, -0.0000864600000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0056329200000000, 0.0001581800000000, 0.0000131200000000 ] - [ -0.0023206200000000, -0.0001165000000000, -0.0000038900000000 ] - [ 0.0006194600000000, 0.0002824200000000, 0.0000017200000000 ] - [ -0.0005339400000000, -0.0001099800000000, -0.0000002100000000 ] - [ 0.0056329200000000, 0.0001581800000000, -0.0000131200000000 ] - [ -0.0023206200000000, -0.0001165000000000, 0.0000038900000000 ] - [ 0.0006194600000000, 0.0002824200000000, -0.0000017200000000 ] - [ -0.0005339400000000, -0.0001099800000000, 0.0000002100000000 ] - [ -0.0002252500000000, -0.0012935100000000, 0.0007504000000000 ] - [ -0.0003088600000000, 0.0010018800000000, -0.0004929300000000 ] - [ -0.0003180200000000, 0.0009974100000000, 0.0004925200000000 ] - [ -0.0002177500000000, -0.0012964600000000, -0.0007512900000000 ] - [ -0.0002252500000000, -0.0012935100000000, -0.0007504000000000 ] - [ -0.0003088600000000, 0.0010018800000000, 0.0004929300000000 ] - [ -0.0003180200000000, 0.0009974100000000, -0.0004925200000000 ] - [ -0.0002177500000000, -0.0012964600000000, 0.0007512900000000 ] - [ 0.0037200900000000, 0.0021729000000000, -0.0010760500000000 ] - [ -0.0013222700000000, -0.0004998300000000, 0.0002774400000000 ] - [ 0.0013230700000000, 0.0003665800000000, 0.0005192300000000 ] - [ -0.0004148800000000, 0.0003026600000000, -0.0001830700000000 ] - [ 0.0016119700000000, 0.0007643000000000, 0.0006981600000000 ] - [ -0.0008144800000000, -0.0002637900000000, -0.0004977100000000 ] - [ 0.0007600000000000, -0.0000499000000000, 0.0003865000000000 ] - [ -0.0002338500000000, 0.0003839300000000, -0.0003717100000000 ] - [ 0.0032116400000000, 0.0017513300000000, 0.0010511500000000 ] - [ -0.0017944500000000, -0.0009760600000000, -0.0003356200000000 ] - [ 0.0008429600000000, -0.0001076800000000, -0.0005627000000000 ] - [ -0.0008827400000000, -0.0001637100000000, 0.0001286900000000 ] - [ 0.0011370600000000, 0.0002956600000000, -0.0007526500000000 ] - [ -0.0012826500000000, -0.0007357500000000, 0.0004468300000000 ] - [ 0.0002885700000000, -0.0005177400000000, -0.0004414000000000 ] - [ -0.0007020500000000, -0.0000824500000000, 0.0003199000000000 ] - [ 0.0003922500000000, -0.0014370900000000, 0.0020816400000000 ] - [ -0.0021953900000000, 0.0017971200000000, -0.0026729800000000 ] - [ 0.0004007000000000, 0.0000444300000000, 0.0000043500000000 ] - [ 0.0000233600000000, -0.0005400700000000, -0.0001944800000000 ] - [ 0.0006436000000000, -0.0004084100000000, -0.0010679400000000 ] - [ -0.0003997400000000, -0.0000304500000000, 0.0005354300000000 ] - [ 0.0002409800000000, 0.0000022400000000, -0.0001861700000000 ] - [ 0.0001128000000000, -0.0003781700000000, 0.0000030600000000 ] - [ 0.0001434900000000, -0.0008926400000000, -0.0020098100000000 ] - [ -0.0026567900000000, 0.0022567100000000, 0.0025981300000000 ] - [ -0.0000633600000000, 0.0005129800000000, -0.0000565700000000 ] - [ -0.0004496300000000, -0.0000673800000000, 0.0001412300000000 ] - [ 0.0001816700000000, 0.0000611700000000, 0.0010159700000000 ] - [ -0.0008739700000000, 0.0004402500000000, -0.0005825900000000 ] - [ -0.0002247300000000, 0.0004714300000000, 0.0001307400000000 ] - [ -0.0003604900000000, 0.0000932700000000, -0.0000552200000000 ] - [ 0.0016119700000000, 0.0007643000000000, -0.0006981600000000 ] - [ -0.0008144800000000, -0.0002637900000000, 0.0004977100000000 ] - [ 0.0007600000000000, -0.0000499000000000, -0.0003865000000000 ] - [ -0.0002338500000000, 0.0003839300000000, 0.0003717100000000 ] - [ 0.0037200900000000, 0.0021729000000000, 0.0010760500000000 ] - [ -0.0013222700000000, -0.0004998300000000, -0.0002774400000000 ] - [ 0.0013230700000000, 0.0003665800000000, -0.0005192300000000 ] - [ -0.0004148800000000, 0.0003026600000000, 0.0001830700000000 ] - [ 0.0001816700000000, 0.0000611700000000, -0.0010159700000000 ] - [ -0.0008739700000000, 0.0004402500000000, 0.0005825900000000 ] - [ -0.0002247300000000, 0.0004714300000000, -0.0001307400000000 ] - [ -0.0003604900000000, 0.0000932700000000, 0.0000552200000000 ] - [ 0.0001434900000000, -0.0008926400000000, 0.0020098100000000 ] - [ -0.0026567900000000, 0.0022567100000000, -0.0025981300000000 ] - [ -0.0000633600000000, 0.0005129800000000, 0.0000565700000000 ] - [ -0.0004496300000000, -0.0000673800000000, -0.0001412300000000 ] - [ 0.0011370600000000, 0.0002956600000000, 0.0007526500000000 ] - [ -0.0012826500000000, -0.0007357500000000, -0.0004468300000000 ] - [ 0.0002885700000000, -0.0005177400000000, 0.0004414000000000 ] - [ -0.0007020500000000, -0.0000824500000000, -0.0003199000000000 ] - [ 0.0032116400000000, 0.0017513300000000, -0.0010511500000000 ] - [ -0.0017944500000000, -0.0009760600000000, 0.0003356200000000 ] - [ 0.0008429600000000, -0.0001076800000000, 0.0005627000000000 ] - [ -0.0008827400000000, -0.0001637100000000, -0.0001286900000000 ] - [ 0.0006436000000000, -0.0004084100000000, 0.0010679400000000 ] - [ -0.0003997400000000, -0.0000304500000000, -0.0005354300000000 ] - [ 0.0002409800000000, 0.0000022400000000, 0.0001861700000000 ] - [ 0.0001128000000000, -0.0003781700000000, -0.0000030600000000 ] - [ 0.0003922500000000, -0.0014370900000000, -0.0020816400000000 ] - [ -0.0021953900000000, 0.0017971200000000, 0.0026729800000000 ] - [ 0.0004007000000000, 0.0000444300000000, -0.0000043500000000 ] - [ 0.0000233600000000, -0.0005400700000000, 0.0001944800000000 ] - [ -0.0014496000000000, -0.0014355200000000, 0.0000000000000000 ] - [ 0.0001260500000000, 0.0005047200000000, 0.0000000000000000 ] - [ -0.0014646600000000, -0.0014903200000000, 0.0000000000000000 ] - [ 0.0001281900000000, 0.0005047300000000, 0.0000000000000000 ] - [ -0.0001494500000000, -0.0004256900000000, 0.0000000000000000 ] - [ 0.0001469500000000, 0.0002565900000000, 0.0000000000000000 ] - [ -0.0001506700000000, -0.0004259800000000, 0.0000000000000000 ] - [ 0.0001468500000000, 0.0002565500000000, 0.0000000000000000 ] - [ 0.0132795400000000, -0.0043444300000000, 0.0000000000000000 ] - [ 0.0136519100000000, -0.0043701000000000, 0.0000000000000000 ] - [ -0.0000184600000000, 0.0000158900000000, 0.0000000000000000 ] - [ -0.0000190100000000, 0.0000178800000000, 0.0000000000000000 ] - [ 0.0001144700000000, -0.0001704300000000, 0.0000000000000000 ] - [ 0.0001128000000000, -0.0001683200000000, 0.0000000000000000 ] - [ -0.0000062400000000, -0.0000348500000000, 0.0000000000000000 ] - [ -0.0000058700000000, -0.0000339100000000, 0.0000000000000000 ] - [ -0.0517075500000000, -0.0000022600000000, 0.0000000000000000 ] - [ 0.0053785600000000, 0.0000767600000000, 0.0000000000000000 ] - [ -0.0003196700000000, -0.0000767700000000, 0.0000000000000000 ] - [ 0.0004416600000000, -0.0000000200000000, 0.0000000000000000 ] - [ -0.0009991500000000, -0.0000000100000000, 0.0000000000000000 ] - [ 0.0009899400000000, 0.0000394600000000, 0.0000000000000000 ] - [ -0.0003624700000000, -0.0000393900000000, 0.0000000000000000 ] - [ 0.0003480700000000, -0.0000000400000000, 0.0000000000000000 ] - [ 0.0011806700000000, 0.0039600800000000, 0.0000000000000000 ] - [ 0.0011772400000000, -0.0030762500000000, 0.0000000000000000 ] - [ 0.0011839500000000, -0.0030471200000000, 0.0000000000000000 ] - [ 0.0011806000000000, 0.0039868600000000, 0.0000000000000000 ] - [ 0.0000209800000000, 0.0003429500000000, 0.0000000000000000 ] - [ 0.0000173900000000, -0.0003088300000000, 0.0000000000000000 ] - [ 0.0000213500000000, -0.0003071700000000, 0.0000000000000000 ] - [ 0.0000179300000000, 0.0003445800000000, 0.0000000000000000 ] - [ 0.0014197400000000, -0.0038653900000000, -0.0091886200000000 ] - [ 0.0035105100000000, 0.0016841900000000, 0.0030757600000000 ] - [ -0.0005918000000000, 0.0002946900000000, -0.0000098000000000 ] - [ 0.0006846900000000, -0.0001508400000000, 0.0000891900000000 ] - [ 0.0014197400000000, -0.0038653900000000, 0.0091886200000000 ] - [ 0.0035105100000000, 0.0016841900000000, -0.0030757600000000 ] - [ -0.0005918000000000, 0.0002946900000000, 0.0000098000000000 ] - [ 0.0006846900000000, -0.0001508400000000, -0.0000891900000000 ] - [ -0.0045961900000000, 0.0049184500000000, -0.0052135500000000 ] - [ 0.0024279800000000, -0.0012920000000000, 0.0011494300000000 ] - [ -0.0007165900000000, -0.0009136700000000, -0.0005527800000000 ] - [ 0.0008109300000000, 0.0004407500000000, 0.0001708300000000 ] - [ -0.0045961900000000, 0.0049184500000000, 0.0052135500000000 ] - [ 0.0024279800000000, -0.0012920000000000, -0.0011494300000000 ] - [ -0.0007165900000000, -0.0009136700000000, 0.0005527800000000 ] - [ 0.0008109300000000, 0.0004407500000000, -0.0001708300000000 ] - [ -0.0044369700000000, 0.0046999200000000, 0.0051998900000000 ] - [ 0.0026323800000000, -0.0014873100000000, -0.0011366100000000 ] - [ -0.0005177900000000, -0.0011150700000000, 0.0005415200000000 ] - [ 0.0010231500000000, 0.0002279500000000, -0.0001683300000000 ] - [ -0.0044369700000000, 0.0046999200000000, -0.0051998900000000 ] - [ 0.0026323800000000, -0.0014873100000000, 0.0011366100000000 ] - [ -0.0005177900000000, -0.0011150700000000, -0.0005415200000000 ] - [ 0.0010231500000000, 0.0002279500000000, 0.0001683300000000 ] - [ 0.0011735800000000, -0.0040993000000000, 0.0092389700000000 ] - [ 0.0033051900000000, 0.0014633200000000, -0.0030567600000000 ] - [ -0.0008083600000000, 0.0000854100000000, 0.0000049800000000 ] - [ 0.0004827000000000, -0.0003552200000000, -0.0000886500000000 ] - [ 0.0011735800000000, -0.0040993000000000, -0.0092389700000000 ] - [ 0.0033051900000000, 0.0014633200000000, 0.0030567600000000 ] - [ -0.0008083600000000, 0.0000854100000000, -0.0000049800000000 ] - [ 0.0004827000000000, -0.0003552200000000, 0.0000886500000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0051500800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000557300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000557300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000032700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0054942100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000528300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000528300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000027400000000 ] - [ 0.0011221800000000, 0.0011567600000000, -0.0002293300000000 ] - [ -0.0011567600000000, 0.0011221800000000, -0.0002293300000000 ] - [ 0.0011567600000000, -0.0011221800000000, -0.0002293300000000 ] - [ -0.0011221800000000, -0.0011567600000000, -0.0002293300000000 ] - [ -0.0011140500000000, -0.0011545900000000, -0.0002336100000000 ] - [ 0.0011545900000000, -0.0011140500000000, -0.0002336100000000 ] - [ -0.0011545900000000, 0.0011140500000000, -0.0002336100000000 ] - [ 0.0011140500000000, 0.0011545900000000, -0.0002336100000000 ] - [ -0.0003372700000000, 0.0048123800000000, 0.0022008200000000 ] - [ 0.0005845500000000, 0.0004916700000000, 0.0003223100000000 ] - [ 0.0007678900000000, 0.0000056400000000, 0.0017872200000000 ] - [ 0.0003276600000000, 0.0002789300000000, 0.0002603400000000 ] - [ 0.0002123000000000, -0.0016661200000000, -0.0022886700000000 ] - [ -0.0001185200000000, -0.0001137600000000, -0.0004928000000000 ] - [ -0.0000232700000000, 0.0007179300000000, -0.0010558400000000 ] - [ 0.0000728100000000, 0.0001872900000000, -0.0003065500000000 ] - [ 0.0003372700000000, -0.0048123800000000, 0.0022008200000000 ] - [ -0.0005845500000000, -0.0004916700000000, 0.0003223100000000 ] - [ -0.0007678900000000, -0.0000056400000000, 0.0017872200000000 ] - [ -0.0003276600000000, -0.0002789300000000, 0.0002603400000000 ] - [ -0.0002123000000000, 0.0016661200000000, -0.0022886700000000 ] - [ 0.0001185200000000, 0.0001137600000000, -0.0004928000000000 ] - [ 0.0000232700000000, -0.0007179300000000, -0.0010558400000000 ] - [ -0.0000728100000000, -0.0001872900000000, -0.0003065500000000 ] - [ 0.0048123800000000, 0.0003372700000000, 0.0022008200000000 ] - [ 0.0000056400000000, -0.0007678900000000, 0.0017872200000000 ] - [ 0.0004916700000000, -0.0005845500000000, 0.0003223100000000 ] - [ 0.0002789300000000, -0.0003276600000000, 0.0002603400000000 ] - [ -0.0016661200000000, -0.0002123000000000, -0.0022886700000000 ] - [ 0.0007179300000000, 0.0000232700000000, -0.0010558400000000 ] - [ -0.0001137600000000, 0.0001185200000000, -0.0004928000000000 ] - [ 0.0001872900000000, -0.0000728100000000, -0.0003065500000000 ] - [ -0.0048123800000000, -0.0003372700000000, 0.0022008200000000 ] - [ -0.0000056400000000, 0.0007678900000000, 0.0017872200000000 ] - [ -0.0004916700000000, 0.0005845500000000, 0.0003223100000000 ] - [ -0.0002789300000000, 0.0003276600000000, 0.0002603400000000 ] - [ 0.0016661200000000, 0.0002123000000000, -0.0022886700000000 ] - [ -0.0007179300000000, -0.0000232700000000, -0.0010558400000000 ] - [ 0.0001137600000000, -0.0001185200000000, -0.0004928000000000 ] - [ -0.0001872900000000, 0.0000728100000000, -0.0003065500000000 ] - [ 0.0002566200000000, 0.0021495600000000, -0.0022417700000000 ] - [ 0.0005901400000000, 0.0005842900000000, -0.0004383900000000 ] - [ 0.0004930300000000, -0.0002547600000000, -0.0010017500000000 ] - [ 0.0003991500000000, 0.0002836700000000, -0.0002545000000000 ] - [ 0.0008321200000000, -0.0044165500000000, 0.0021643900000000 ] - [ -0.0001153400000000, -0.0000232600000000, 0.0003713300000000 ] - [ -0.0002929900000000, 0.0004636300000000, 0.0018298000000000 ] - [ 0.0001429400000000, 0.0001917500000000, 0.0003113400000000 ] - [ -0.0021495600000000, 0.0002566200000000, -0.0022417700000000 ] - [ 0.0002547600000000, 0.0004930300000000, -0.0010017500000000 ] - [ -0.0005842900000000, 0.0005901400000000, -0.0004383900000000 ] - [ -0.0002836700000000, 0.0003991500000000, -0.0002545000000000 ] - [ 0.0044165500000000, 0.0008321200000000, 0.0021643900000000 ] - [ -0.0004636300000000, -0.0002929900000000, 0.0018298000000000 ] - [ 0.0000232600000000, -0.0001153400000000, 0.0003713300000000 ] - [ -0.0001917500000000, 0.0001429400000000, 0.0003113400000000 ] - [ -0.0002566200000000, -0.0021495600000000, -0.0022417700000000 ] - [ -0.0005901400000000, -0.0005842900000000, -0.0004383900000000 ] - [ -0.0004930300000000, 0.0002547600000000, -0.0010017500000000 ] - [ -0.0003991500000000, -0.0002836700000000, -0.0002545000000000 ] - [ -0.0008321200000000, 0.0044165500000000, 0.0021643900000000 ] - [ 0.0001153400000000, 0.0000232600000000, 0.0003713300000000 ] - [ 0.0002929900000000, -0.0004636300000000, 0.0018298000000000 ] - [ -0.0001429400000000, -0.0001917500000000, 0.0003113400000000 ] - [ 0.0021495600000000, -0.0002566200000000, -0.0022417700000000 ] - [ -0.0002547600000000, -0.0004930300000000, -0.0010017500000000 ] - [ 0.0005842900000000, -0.0005901400000000, -0.0004383900000000 ] - [ 0.0002836700000000, -0.0003991500000000, -0.0002545000000000 ] - [ -0.0044165500000000, -0.0008321200000000, 0.0021643900000000 ] - [ 0.0004636300000000, 0.0002929900000000, 0.0018298000000000 ] - [ -0.0000232600000000, 0.0001153400000000, 0.0003713300000000 ] - [ 0.0001917500000000, -0.0001429400000000, 0.0003113400000000 ] - [ 0.0000087600000000, 0.0000327200000000, -0.0057379000000000 ] - [ 0.0000001900000000, 0.0000001100000000, -0.0003399200000000 ] - [ -0.0000087600000000, -0.0000327200000000, -0.0057379000000000 ] - [ -0.0000001900000000, -0.0000001100000000, -0.0003399200000000 ] - [ -0.0000022900000000, 0.0000003200000000, 0.0014327200000000 ] - [ -0.0000000900000000, -0.0000001100000000, 0.0003924000000000 ] - [ 0.0000022900000000, -0.0000003200000000, 0.0014327200000000 ] - [ 0.0000000900000000, 0.0000001100000000, 0.0003924000000000 ] - [ 0.0000327200000000, -0.0000087600000000, -0.0057379000000000 ] - [ -0.0000327200000000, 0.0000087600000000, -0.0057379000000000 ] - [ 0.0000001100000000, -0.0000001900000000, -0.0003399200000000 ] - [ -0.0000001100000000, 0.0000001900000000, -0.0003399200000000 ] - [ 0.0000003200000000, 0.0000022900000000, 0.0014327200000000 ] - [ -0.0000003200000000, -0.0000022900000000, 0.0014327200000000 ] - [ -0.0000001100000000, 0.0000000900000000, 0.0003924000000000 ] - [ 0.0000001100000000, -0.0000000900000000, 0.0003924000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0495570100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004664400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004664400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001736400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0056408300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005612700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005612700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001807400000000 ] - [ 0.0000034200000000, 0.0000051700000000, -0.0016256300000000 ] - [ -0.0000051700000000, 0.0000034200000000, -0.0016256300000000 ] - [ 0.0000051700000000, -0.0000034200000000, -0.0016256300000000 ] - [ -0.0000034200000000, -0.0000051700000000, -0.0016256300000000 ] - [ -0.0000017200000000, -0.0000015300000000, 0.0008869100000000 ] - [ 0.0000015300000000, -0.0000017200000000, 0.0008869100000000 ] - [ -0.0000015300000000, 0.0000017200000000, 0.0008869100000000 ] - [ 0.0000017200000000, 0.0000015300000000, 0.0008869100000000 ] - [ -0.0107807000000000, 0.0058782200000000, 0.0083540200000000 ] - [ 0.0020859200000000, 0.0004069900000000, 0.0006390300000000 ] - [ -0.0000370400000000, -0.0002993900000000, -0.0000615900000000 ] - [ 0.0004275700000000, -0.0002157100000000, -0.0000051500000000 ] - [ 0.0108739900000000, -0.0056015300000000, 0.0083031800000000 ] - [ -0.0018762300000000, -0.0002000400000000, 0.0006514400000000 ] - [ 0.0002455300000000, 0.0005041300000000, -0.0000554700000000 ] - [ -0.0002196100000000, 0.0004224800000000, -0.0000032200000000 ] - [ -0.0058782200000000, -0.0107807000000000, 0.0083540200000000 ] - [ 0.0002993900000000, -0.0000370400000000, -0.0000615900000000 ] - [ -0.0004069900000000, 0.0020859200000000, 0.0006390300000000 ] - [ 0.0002157100000000, 0.0004275700000000, -0.0000051500000000 ] - [ 0.0056015300000000, 0.0108739900000000, 0.0083031800000000 ] - [ -0.0005041300000000, 0.0002455300000000, -0.0000554700000000 ] - [ 0.0002000400000000, -0.0018762300000000, 0.0006514400000000 ] - [ -0.0004224800000000, -0.0002196100000000, -0.0000032200000000 ] - [ 0.0058782200000000, 0.0107807000000000, 0.0083540200000000 ] - [ -0.0002993900000000, 0.0000370400000000, -0.0000615900000000 ] - [ 0.0004069900000000, -0.0020859200000000, 0.0006390300000000 ] - [ -0.0002157100000000, -0.0004275700000000, -0.0000051500000000 ] - [ -0.0056015300000000, -0.0108739900000000, 0.0083031800000000 ] - [ 0.0005041300000000, -0.0002455300000000, -0.0000554700000000 ] - [ -0.0002000400000000, 0.0018762300000000, 0.0006514400000000 ] - [ 0.0004224800000000, 0.0002196100000000, -0.0000032200000000 ] - [ 0.0107807000000000, -0.0058782200000000, 0.0083540200000000 ] - [ -0.0020859200000000, -0.0004069900000000, 0.0006390300000000 ] - [ 0.0000370400000000, 0.0002993900000000, -0.0000615900000000 ] - [ -0.0004275700000000, 0.0002157100000000, -0.0000051500000000 ] - [ -0.0108739900000000, 0.0056015300000000, 0.0083031800000000 ] - [ 0.0018762300000000, 0.0002000400000000, 0.0006514400000000 ] - [ -0.0002455300000000, -0.0005041300000000, -0.0000554700000000 ] - [ 0.0002196100000000, -0.0004224800000000, -0.0000032200000000 ]- atom: 113 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0089186900000000, 0.0040292600000000, 0.0000000000000000 ] - [ -0.0060993400000000, -0.0019588800000000, 0.0000000000000000 ] - [ 0.0006610900000000, -0.0010037400000000, 0.0000000000000000 ] - [ -0.0016389400000000, 0.0004846900000000, 0.0000000000000000 ] - [ 0.0014174600000000, 0.0011169100000000, 0.0000000000000000 ] - [ -0.0013152800000000, -0.0002468300000000, 0.0000000000000000 ] - [ 0.0007522400000000, -0.0008437900000000, 0.0000000000000000 ] - [ -0.0004676700000000, -0.0000749600000000, 0.0000000000000000 ] - [ 0.0027951100000000, -0.0021789200000000, 0.0000000000000000 ] - [ -0.0017281300000000, 0.0013030200000000, 0.0000000000000000 ] - [ 0.0110504500000000, 0.0086573700000000, 0.0000000000000000 ] - [ -0.0043605400000000, -0.0009586800000000, 0.0000000000000000 ] - [ 0.0004202800000000, -0.0010617600000000, 0.0000000000000000 ] - [ -0.0007043600000000, 0.0001628600000000, 0.0000000000000000 ] - [ 0.0015948200000000, 0.0005411300000000, 0.0000000000000000 ] - [ -0.0017003000000000, 0.0003209800000000, 0.0000000000000000 ] - [ 0.0001670900000000, 0.0037145000000000, 0.0016716300000000 ] - [ -0.0018513800000000, -0.0023170300000000, -0.0015695900000000 ] - [ -0.0007255600000000, -0.0021886500000000, 0.0004771300000000 ] - [ -0.0014641400000000, 0.0019713800000000, -0.0014209300000000 ] - [ 0.0004764800000000, 0.0009047700000000, -0.0005880000000000 ] - [ -0.0003161800000000, -0.0004142400000000, 0.0001444600000000 ] - [ -0.0021665200000000, -0.0017515400000000, -0.0031090900000000 ] - [ 0.0004019400000000, 0.0007543200000000, 0.0002612700000000 ] - [ 0.0192347300000000, 0.0093936200000000, -0.0168910600000000 ] - [ -0.0032929000000000, 0.0000541300000000, -0.0005603100000000 ] - [ 0.0006054300000000, 0.0000291800000000, 0.0001368800000000 ] - [ -0.0010551300000000, -0.0005190400000000, 0.0001412200000000 ] - [ 0.0020323400000000, 0.0006097400000000, -0.0015707100000000 ] - [ -0.0016001400000000, -0.0004234800000000, 0.0005760200000000 ] - [ 0.0007200500000000, -0.0004956200000000, -0.0007234300000000 ] - [ -0.0010831100000000, -0.0006094100000000, 0.0005922000000000 ] - [ 0.0104808100000000, -0.0035592100000000, -0.0006514700000000 ] - [ -0.0021438500000000, -0.0000668100000000, -0.0000871600000000 ] - [ 0.0030325700000000, 0.0002435000000000, -0.0002122000000000 ] - [ -0.0009908300000000, -0.0002122100000000, -0.0000710300000000 ] - [ 0.0039485000000000, -0.0021002100000000, 0.0034193200000000 ] - [ -0.0012996200000000, 0.0003190100000000, -0.0008322400000000 ] - [ 0.0014775500000000, -0.0003800600000000, 0.0003665000000000 ] - [ -0.0007977900000000, -0.0002038200000000, -0.0000757500000000 ] - [ -0.0051966900000000, 0.0012072300000000, 0.0025466400000000 ] - [ 0.0052716700000000, -0.0033847200000000, -0.0052767000000000 ] - [ -0.0007515300000000, 0.0001051600000000, 0.0002258300000000 ] - [ 0.0002714900000000, 0.0002470200000000, -0.0005393800000000 ] - [ -0.0011712300000000, 0.0005862600000000, -0.0003480000000000 ] - [ -0.0003782800000000, 0.0006974500000000, 0.0013280100000000 ] - [ -0.0005512300000000, -0.0001075000000000, 0.0000998700000000 ] - [ -0.0000031300000000, -0.0000844000000000, -0.0000808800000000 ] - [ 0.0001670900000000, 0.0037145000000000, -0.0016716300000000 ] - [ -0.0018513800000000, -0.0023170300000000, 0.0015695900000000 ] - [ -0.0007255600000000, -0.0021886500000000, -0.0004771300000000 ] - [ -0.0014641400000000, 0.0019713800000000, 0.0014209300000000 ] - [ 0.0004764800000000, 0.0009047700000000, 0.0005880000000000 ] - [ -0.0003161800000000, -0.0004142400000000, -0.0001444600000000 ] - [ -0.0021665200000000, -0.0017515400000000, 0.0031090900000000 ] - [ 0.0004019400000000, 0.0007543200000000, -0.0002612700000000 ] - [ -0.0051966900000000, 0.0012072300000000, -0.0025466400000000 ] - [ 0.0052716700000000, -0.0033847200000000, 0.0052767000000000 ] - [ -0.0007515300000000, 0.0001051600000000, -0.0002258300000000 ] - [ 0.0002714900000000, 0.0002470200000000, 0.0005393800000000 ] - [ -0.0011712300000000, 0.0005862600000000, 0.0003480000000000 ] - [ -0.0003782800000000, 0.0006974500000000, -0.0013280100000000 ] - [ -0.0005512300000000, -0.0001075000000000, -0.0000998700000000 ] - [ -0.0000031300000000, -0.0000844000000000, 0.0000808800000000 ] - [ 0.0192347300000000, 0.0093936200000000, 0.0168910600000000 ] - [ -0.0032929000000000, 0.0000541300000000, 0.0005603100000000 ] - [ 0.0006054300000000, 0.0000291800000000, -0.0001368800000000 ] - [ -0.0010551300000000, -0.0005190400000000, -0.0001412200000000 ] - [ 0.0020323400000000, 0.0006097400000000, 0.0015707100000000 ] - [ -0.0016001400000000, -0.0004234800000000, -0.0005760200000000 ] - [ 0.0007200500000000, -0.0004956200000000, 0.0007234300000000 ] - [ -0.0010831100000000, -0.0006094100000000, -0.0005922000000000 ] - [ 0.0104808100000000, -0.0035592100000000, 0.0006514700000000 ] - [ -0.0021438500000000, -0.0000668100000000, 0.0000871600000000 ] - [ 0.0030325700000000, 0.0002435000000000, 0.0002122000000000 ] - [ -0.0009908300000000, -0.0002122100000000, 0.0000710300000000 ] - [ 0.0039485000000000, -0.0021002100000000, -0.0034193200000000 ] - [ -0.0012996200000000, 0.0003190100000000, 0.0008322400000000 ] - [ 0.0014775500000000, -0.0003800600000000, -0.0003665000000000 ] - [ -0.0007977900000000, -0.0002038200000000, 0.0000757500000000 ] - [ -0.0004885900000000, -0.0004378600000000, -0.0007498100000000 ] - [ 0.0004153900000000, 0.0005243400000000, 0.0005578200000000 ] - [ 0.0037778100000000, 0.0013358400000000, -0.0035342300000000 ] - [ -0.0002083200000000, 0.0006481700000000, 0.0007683800000000 ] - [ -0.0004885900000000, -0.0004378600000000, 0.0007498100000000 ] - [ 0.0004153900000000, 0.0005243400000000, -0.0005578200000000 ] - [ 0.0037778100000000, 0.0013358400000000, 0.0035342300000000 ] - [ -0.0002083200000000, 0.0006481700000000, -0.0007683800000000 ] - [ -0.0034452100000000, 0.0041740500000000, 0.0083013400000000 ] - [ 0.0004103800000000, -0.0010808100000000, -0.0010407300000000 ] - [ 0.0001063400000000, 0.0004098200000000, 0.0001410400000000 ] - [ -0.0000486700000000, -0.0003215100000000, -0.0000314500000000 ] - [ -0.0034452100000000, 0.0041740500000000, -0.0083013400000000 ] - [ 0.0004103800000000, -0.0010808100000000, 0.0010407300000000 ] - [ 0.0001063400000000, 0.0004098200000000, -0.0001410400000000 ] - [ -0.0000486700000000, -0.0003215100000000, 0.0000314500000000 ] - [ 0.0012836300000000, -0.0048168400000000, -0.0108622100000000 ] - [ 0.0034070000000000, 0.0010132400000000, 0.0019750900000000 ] - [ -0.0007013800000000, 0.0013868400000000, -0.0001418900000000 ] - [ 0.0005849700000000, -0.0003336700000000, 0.0003236100000000 ] - [ 0.0012836300000000, -0.0048168400000000, 0.0108622100000000 ] - [ 0.0034070000000000, 0.0010132400000000, -0.0019750900000000 ] - [ -0.0007013800000000, 0.0013868400000000, 0.0001418900000000 ] - [ 0.0005849700000000, -0.0003336700000000, -0.0003236100000000 ] - [ -0.0006131800000000, 0.0015790900000000, 0.0003097600000000 ] - [ 0.0009168100000000, -0.0002550400000000, -0.0003200500000000 ] - [ -0.0045017800000000, -0.0039821900000000, 0.0057444800000000 ] - [ 0.0025272200000000, 0.0001938200000000, -0.0004062800000000 ] - [ -0.0006131800000000, 0.0015790900000000, -0.0003097600000000 ] - [ 0.0009168100000000, -0.0002550400000000, 0.0003200500000000 ] - [ -0.0045017800000000, -0.0039821900000000, -0.0057444800000000 ] - [ 0.0025272200000000, 0.0001938200000000, 0.0004062800000000 ] - [ -0.1458662900000000, -0.0340789400000000, 0.0000000000000000 ] - [ 0.0062207900000000, 0.0001461600000000, 0.0000000000000000 ] - [ -0.0021393900000000, 0.0001440000000000, 0.0000000000000000 ] - [ 0.0020380600000000, 0.0003125900000000, 0.0000000000000000 ] - [ -0.0046761700000000, -0.0031926600000000, 0.0000000000000000 ] - [ 0.0027116000000000, 0.0004749400000000, 0.0000000000000000 ] - [ -0.0012732600000000, 0.0004700900000000, 0.0000000000000000 ] - [ 0.0015028400000000, 0.0007112900000000, 0.0000000000000000 ] - [ -0.0109958700000000, -0.0123930100000000, 0.0000000000000000 ] - [ 0.0036208100000000, 0.0009401500000000, 0.0000000000000000 ] - [ -0.0109450800000000, 0.0126426600000000, 0.0000000000000000 ] - [ 0.0036268000000000, -0.0007520100000000, 0.0000000000000000 ] - [ -0.0035086100000000, 0.0015695200000000, 0.0000000000000000 ] - [ 0.0017783200000000, -0.0001815000000000, 0.0000000000000000 ] - [ -0.0035026400000000, 0.0015197200000000, 0.0000000000000000 ] - [ 0.0017747700000000, -0.0005447500000000, 0.0000000000000000 ] - [ 0.0323071400000000, 0.0125352500000000, 0.0000000000000000 ] - [ 0.0318537300000000, -0.0125560600000000, 0.0000000000000000 ] - [ 0.0002504700000000, -0.0009510900000000, 0.0000000000000000 ] - [ 0.0002595700000000, 0.0007535500000000, 0.0000000000000000 ] - [ 0.0011392500000000, -0.0015615800000000, 0.0000000000000000 ] - [ 0.0011484800000000, -0.0015237300000000, 0.0000000000000000 ] - [ 0.0000959500000000, 0.0001767500000000, 0.0000000000000000 ] - [ 0.0000995900000000, 0.0005439300000000, 0.0000000000000000 ] - [ 0.0094398200000000, -0.0062286600000000, 0.0000000000000000 ] - [ 0.0170410200000000, 0.0306272700000000, 0.0000000000000000 ] - [ 0.0022623600000000, 0.0025393100000000, 0.0000000000000000 ] - [ 0.0020059300000000, -0.0062003100000000, 0.0000000000000000 ] - [ 0.0003951600000000, -0.0007466600000000, 0.0000000000000000 ] - [ 0.0011745400000000, 0.0013040600000000, 0.0000000000000000 ] - [ 0.0019182200000000, 0.0018415600000000, 0.0000000000000000 ] - [ -0.0007612400000000, -0.0007437100000000, 0.0000000000000000 ]- atom: 113 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0078141900000000, -0.0045368100000000, 0.0000000000000000 ] - [ 0.0061229200000000, 0.0019695900000000, 0.0000000000000000 ] - [ -0.0006548800000000, 0.0010067100000000, 0.0000000000000000 ] - [ 0.0016247100000000, -0.0004850700000000, 0.0000000000000000 ] - [ -0.0014154400000000, -0.0011229600000000, 0.0000000000000000 ] - [ 0.0013099800000000, 0.0002447400000000, 0.0000000000000000 ] - [ -0.0007533400000000, 0.0008503600000000, 0.0000000000000000 ] - [ 0.0004655000000000, 0.0000753200000000, 0.0000000000000000 ] - [ -0.0028085700000000, 0.0021708300000000, 0.0000000000000000 ] - [ 0.0017282000000000, -0.0012988000000000, 0.0000000000000000 ] - [ -0.0113273000000000, -0.0082972200000000, 0.0000000000000000 ] - [ 0.0043377100000000, 0.0009383400000000, 0.0000000000000000 ] - [ -0.0004186200000000, 0.0010655200000000, 0.0000000000000000 ] - [ 0.0007057400000000, -0.0001589700000000, 0.0000000000000000 ] - [ -0.0015981000000000, -0.0005400200000000, 0.0000000000000000 ] - [ 0.0017069500000000, -0.0003275100000000, 0.0000000000000000 ] - [ 0.0003065200000000, -0.0032161300000000, -0.0017141100000000 ] - [ 0.0023306500000000, 0.0028055000000000, 0.0015330900000000 ] - [ 0.0012028500000000, 0.0026441100000000, -0.0005150000000000 ] - [ 0.0019263400000000, -0.0015153500000000, 0.0013678100000000 ] - [ -0.0000052300000000, -0.0004280800000000, 0.0005359200000000 ] - [ 0.0007819600000000, 0.0008841700000000, -0.0001965100000000 ] - [ 0.0026652000000000, 0.0022383400000000, 0.0030935600000000 ] - [ 0.0000655100000000, -0.0002850500000000, -0.0003167500000000 ] - [ -0.0191987400000000, -0.0092762900000000, 0.0161554600000000 ] - [ 0.0028250500000000, -0.0005296500000000, 0.0005199200000000 ] - [ -0.0010713400000000, -0.0005009800000000, -0.0001891700000000 ] - [ 0.0005828200000000, 0.0000509800000000, -0.0001927200000000 ] - [ -0.0025086800000000, -0.0010924400000000, 0.0015231500000000 ] - [ 0.0011268000000000, -0.0000500400000000, -0.0006288800000000 ] - [ -0.0011869200000000, 0.0000296300000000, 0.0006695500000000 ] - [ 0.0006131900000000, 0.0001422300000000, -0.0006471700000000 ] - [ -0.0100399100000000, 0.0029455600000000, 0.0005112600000000 ] - [ 0.0026139600000000, -0.0004001400000000, 0.0000387600000000 ] - [ -0.0025632200000000, -0.0007070000000000, 0.0001548100000000 ] - [ 0.0014620800000000, -0.0002624100000000, 0.0000213800000000 ] - [ -0.0034857400000000, 0.0016418300000000, -0.0034881900000000 ] - [ 0.0017656800000000, -0.0007863500000000, 0.0007741700000000 ] - [ -0.0010096400000000, -0.0000902800000000, -0.0004193300000000 ] - [ 0.0012718500000000, -0.0002672300000000, 0.0000205800000000 ] - [ 0.0046914900000000, -0.0007356600000000, -0.0025744300000000 ] - [ -0.0064193900000000, 0.0038515700000000, 0.0048760900000000 ] - [ 0.0002816200000000, 0.0003676900000000, -0.0002768400000000 ] - [ -0.0007448400000000, 0.0002273200000000, 0.0004859700000000 ] - [ 0.0007034500000000, -0.0001223200000000, 0.0002918300000000 ] - [ -0.0001036100000000, -0.0002156900000000, -0.0013653500000000 ] - [ 0.0000832000000000, 0.0005820600000000, -0.0001539100000000 ] - [ -0.0004714600000000, 0.0005544900000000, 0.0000326000000000 ] - [ 0.0003065200000000, -0.0032161300000000, 0.0017141100000000 ] - [ 0.0023306500000000, 0.0028055000000000, -0.0015330900000000 ] - [ 0.0012028500000000, 0.0026441100000000, 0.0005150000000000 ] - [ 0.0019263400000000, -0.0015153500000000, -0.0013678100000000 ] - [ -0.0000052300000000, -0.0004280800000000, -0.0005359200000000 ] - [ 0.0007819600000000, 0.0008841700000000, 0.0001965100000000 ] - [ 0.0026652000000000, 0.0022383400000000, -0.0030935600000000 ] - [ 0.0000655100000000, -0.0002850500000000, 0.0003167500000000 ] - [ 0.0046914900000000, -0.0007356600000000, 0.0025744300000000 ] - [ -0.0064193900000000, 0.0038515700000000, -0.0048760900000000 ] - [ 0.0002816200000000, 0.0003676900000000, 0.0002768400000000 ] - [ -0.0007448400000000, 0.0002273200000000, -0.0004859700000000 ] - [ 0.0007034500000000, -0.0001223200000000, -0.0002918300000000 ] - [ -0.0001036100000000, -0.0002156900000000, 0.0013653500000000 ] - [ 0.0000832000000000, 0.0005820600000000, 0.0001539100000000 ] - [ -0.0004714600000000, 0.0005544900000000, -0.0000326000000000 ] - [ -0.0191987400000000, -0.0092762900000000, -0.0161554600000000 ] - [ 0.0028250500000000, -0.0005296500000000, -0.0005199200000000 ] - [ -0.0010713400000000, -0.0005009800000000, 0.0001891700000000 ] - [ 0.0005828200000000, 0.0000509800000000, 0.0001927200000000 ] - [ -0.0025086800000000, -0.0010924400000000, -0.0015231500000000 ] - [ 0.0011268000000000, -0.0000500400000000, 0.0006288800000000 ] - [ -0.0011869200000000, 0.0000296300000000, -0.0006695500000000 ] - [ 0.0006131900000000, 0.0001422300000000, 0.0006471700000000 ] - [ -0.0100399100000000, 0.0029455600000000, -0.0005112600000000 ] - [ 0.0026139600000000, -0.0004001400000000, -0.0000387600000000 ] - [ -0.0025632200000000, -0.0007070000000000, -0.0001548100000000 ] - [ 0.0014620800000000, -0.0002624100000000, -0.0000213800000000 ] - [ -0.0034857400000000, 0.0016418300000000, 0.0034881900000000 ] - [ 0.0017656800000000, -0.0007863500000000, -0.0007741700000000 ] - [ -0.0010096400000000, -0.0000902800000000, 0.0004193300000000 ] - [ 0.0012718500000000, -0.0002672300000000, -0.0000205800000000 ] - [ 0.0004840300000000, 0.0004341300000000, 0.0007476300000000 ] - [ -0.0004178500000000, -0.0005256800000000, -0.0005612700000000 ] - [ -0.0038128600000000, -0.0013319600000000, 0.0035729800000000 ] - [ 0.0002122800000000, -0.0006481800000000, -0.0007700300000000 ] - [ 0.0004840300000000, 0.0004341300000000, -0.0007476300000000 ] - [ -0.0004178500000000, -0.0005256800000000, 0.0005612700000000 ] - [ -0.0038128600000000, -0.0013319600000000, -0.0035729800000000 ] - [ 0.0002122800000000, -0.0006481800000000, 0.0007700300000000 ] - [ 0.0035063600000000, -0.0042210500000000, -0.0082999400000000 ] - [ -0.0004083000000000, 0.0010777000000000, 0.0010298100000000 ] - [ -0.0001047700000000, -0.0004114100000000, -0.0001391400000000 ] - [ 0.0000484700000000, 0.0003220300000000, 0.0000295000000000 ] - [ 0.0035063600000000, -0.0042210500000000, 0.0082999400000000 ] - [ -0.0004083000000000, 0.0010777000000000, -0.0010298100000000 ] - [ -0.0001047700000000, -0.0004114100000000, 0.0001391400000000 ] - [ 0.0000484700000000, 0.0003220300000000, -0.0000295000000000 ] - [ -0.0013089300000000, 0.0048013700000000, 0.0107916100000000 ] - [ -0.0034089100000000, -0.0010158500000000, -0.0019871300000000 ] - [ 0.0006995400000000, -0.0013925000000000, 0.0001405400000000 ] - [ -0.0005823500000000, 0.0003343300000000, -0.0003240100000000 ] - [ -0.0013089300000000, 0.0048013700000000, -0.0107916100000000 ] - [ -0.0034089100000000, -0.0010158500000000, 0.0019871300000000 ] - [ 0.0006995400000000, -0.0013925000000000, -0.0001405400000000 ] - [ -0.0005823500000000, 0.0003343300000000, 0.0003240100000000 ] - [ 0.0006208300000000, -0.0015687100000000, -0.0002972600000000 ] - [ -0.0009171800000000, 0.0002502500000000, 0.0003183900000000 ] - [ 0.0045314200000000, 0.0039821800000000, -0.0057350600000000 ] - [ -0.0025328200000000, -0.0001864500000000, 0.0003972300000000 ] - [ 0.0006208300000000, -0.0015687100000000, 0.0002972600000000 ] - [ -0.0009171800000000, 0.0002502500000000, -0.0003183900000000 ] - [ 0.0045314200000000, 0.0039821800000000, 0.0057350600000000 ] - [ -0.0025328200000000, -0.0001864500000000, -0.0003972300000000 ] - [ 0.1457941000000000, 0.0335097800000000, 0.0000000000000000 ] - [ -0.0060068000000000, 0.0000631900000000, 0.0000000000000000 ] - [ 0.0023422200000000, 0.0000610000000000, 0.0000000000000000 ] - [ -0.0018298700000000, -0.0001086800000000, 0.0000000000000000 ] - [ 0.0048803400000000, 0.0034143700000000, 0.0000000000000000 ] - [ -0.0025013600000000, -0.0002618300000000, 0.0000000000000000 ] - [ 0.0014792500000000, -0.0002664400000000, 0.0000000000000000 ] - [ -0.0012974800000000, -0.0005080400000000, 0.0000000000000000 ] - [ 0.0106157700000000, 0.0126301700000000, 0.0000000000000000 ] - [ -0.0038341500000000, -0.0007456600000000, 0.0000000000000000 ] - [ 0.0106670200000000, -0.0124741800000000, 0.0000000000000000 ] - [ -0.0038285900000000, 0.0009729400000000, 0.0000000000000000 ] - [ 0.0032996400000000, -0.0013693900000000, 0.0000000000000000 ] - [ -0.0019807700000000, 0.0003863900000000, 0.0000000000000000 ] - [ 0.0033057800000000, -0.0013161900000000, 0.0000000000000000 ] - [ -0.0019843000000000, 0.0007547800000000, 0.0000000000000000 ] - [ -0.0316358800000000, -0.0124897600000000, 0.0000000000000000 ] - [ -0.0320904200000000, 0.0125633300000000, 0.0000000000000000 ] - [ -0.0000487800000000, 0.0007344000000000, 0.0000000000000000 ] - [ -0.0000393800000000, -0.0009714500000000, 0.0000000000000000 ] - [ -0.0009410700000000, 0.0013774200000000, 0.0000000000000000 ] - [ -0.0009314300000000, 0.0013119500000000, 0.0000000000000000 ] - [ 0.0001105900000000, -0.0003913000000000, 0.0000000000000000 ] - [ 0.0001142300000000, -0.0007555700000000, 0.0000000000000000 ] - [ -0.0095590200000000, 0.0059625100000000, 0.0000000000000000 ] - [ -0.0172758600000000, -0.0311646400000000, 0.0000000000000000 ] - [ -0.0024801200000000, -0.0027398700000000, 0.0000000000000000 ] - [ -0.0021873500000000, 0.0059909300000000, 0.0000000000000000 ] - [ -0.0006042600000000, 0.0005354300000000, 0.0000000000000000 ] - [ -0.0013829300000000, -0.0015063700000000, 0.0000000000000000 ] - [ -0.0021400800000000, -0.0020609700000000, 0.0000000000000000 ] - [ 0.0005587500000000, 0.0005385100000000, 0.0000000000000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000119600000000, -0.0000205600000000, 0.0111453600000000 ] - [ -0.0000078100000000, -0.0000057100000000, 0.0024239100000000 ] - [ 0.0000007000000000, 0.0000005200000000, 0.0005899600000000 ] - [ -0.0000041100000000, 0.0000017700000000, 0.0003104100000000 ] - [ -0.0000054200000000, -0.0000007200000000, -0.0023813400000000 ] - [ 0.0000059200000000, 0.0000010400000000, -0.0012810900000000 ] - [ -0.0000011500000000, -0.0000005800000000, -0.0008216200000000 ] - [ 0.0000007300000000, -0.0000005300000000, -0.0002830400000000 ] - [ -0.0000057100000000, -0.0000078100000000, 0.0024239100000000 ] - [ 0.0000017700000000, -0.0000041100000000, 0.0003104100000000 ] - [ -0.0000205600000000, 0.0000119600000000, 0.0111453600000000 ] - [ 0.0000005200000000, 0.0000007000000000, 0.0005899600000000 ] - [ 0.0000010400000000, 0.0000059200000000, -0.0012810900000000 ] - [ -0.0000005300000000, 0.0000007300000000, -0.0002830400000000 ] - [ -0.0000007200000000, -0.0000054200000000, -0.0023813400000000 ] - [ -0.0000005800000000, -0.0000011500000000, -0.0008216200000000 ] - [ 0.0004242000000000, -0.0000103100000000, 0.0009579000000000 ] - [ -0.0001774400000000, -0.0001774400000000, 0.0014603200000000 ] - [ 0.0016259000000000, 0.0016259000000000, 0.0014799700000000 ] - [ -0.0000103100000000, 0.0004242000000000, 0.0009579000000000 ] - [ 0.0000515600000000, 0.0007752100000000, -0.0009608100000000 ] - [ 0.0008437500000000, 0.0008437500000000, -0.0011779000000000 ] - [ -0.0023684600000000, -0.0023684600000000, -0.0047934200000000 ] - [ 0.0007752100000000, 0.0000515600000000, -0.0009608100000000 ] - [ -0.0111123100000000, -0.0111123100000000, 0.0271016600000000 ] - [ -0.0002597200000000, -0.0001363400000000, 0.0007461500000000 ] - [ -0.0001363400000000, -0.0002597200000000, 0.0007461500000000 ] - [ -0.0003145400000000, -0.0003145400000000, 0.0002116900000000 ] - [ -0.0000252600000000, -0.0000252600000000, -0.0036388000000000 ] - [ -0.0002317200000000, -0.0002784800000000, -0.0006850700000000 ] - [ -0.0002784800000000, -0.0002317200000000, -0.0006850700000000 ] - [ -0.0001762100000000, -0.0001762100000000, -0.0002147900000000 ] - [ 0.0009904100000000, -0.0020475100000000, 0.0069347100000000 ] - [ 0.0002240400000000, -0.0003500700000000, 0.0004132900000000 ] - [ 0.0003349300000000, 0.0003416200000000, 0.0016403700000000 ] - [ 0.0001921500000000, -0.0001295800000000, 0.0002911800000000 ] - [ -0.0018351200000000, 0.0017711300000000, -0.0050805600000000 ] - [ 0.0004479500000000, -0.0000982200000000, -0.0004500000000000 ] - [ 0.0002903500000000, -0.0008970300000000, -0.0010582100000000 ] - [ 0.0003421400000000, -0.0003521600000000, -0.0003843500000000 ] - [ 0.0003416200000000, 0.0003349300000000, 0.0016403700000000 ] - [ -0.0020475100000000, 0.0009904100000000, 0.0069347100000000 ] - [ -0.0001295800000000, 0.0001921500000000, 0.0002911800000000 ] - [ -0.0003500700000000, 0.0002240400000000, 0.0004132900000000 ] - [ -0.0008970300000000, 0.0002903500000000, -0.0010582100000000 ] - [ 0.0017711300000000, -0.0018351200000000, -0.0050805600000000 ] - [ -0.0003521600000000, 0.0003421400000000, -0.0003843500000000 ] - [ -0.0000982200000000, 0.0004479500000000, -0.0004500000000000 ] - [ 0.0000417900000000, 0.0004628400000000, 0.0010238700000000 ] - [ 0.0006411900000000, 0.0006411900000000, 0.0015189700000000 ] - [ -0.0011650300000000, -0.0011650300000000, 0.0015452000000000 ] - [ 0.0004628400000000, 0.0000417900000000, 0.0010238700000000 ] - [ 0.0004129400000000, -0.0002995200000000, -0.0009132700000000 ] - [ -0.0003697700000000, -0.0003697700000000, -0.0011270500000000 ] - [ 0.0028382000000000, 0.0028382000000000, -0.0047591600000000 ] - [ -0.0002995200000000, 0.0004129400000000, -0.0009132700000000 ] - [ -0.0007999400000000, 0.0001278400000000, 0.0017052200000000 ] - [ 0.0012199100000000, -0.0005832800000000, 0.0072614600000000 ] - [ -0.0003314900000000, 0.0002702700000000, 0.0003450000000000 ] - [ -0.0001152400000000, 0.0002430100000000, 0.0004692400000000 ] - [ 0.0004252500000000, 0.0001765800000000, -0.0010103400000000 ] - [ -0.0022258500000000, 0.0022894000000000, -0.0050205200000000 ] - [ -0.0001151300000000, 0.0001228100000000, -0.0003353700000000 ] - [ -0.0003714400000000, 0.0000212200000000, -0.0004065000000000 ] - [ 0.0114094600000000, 0.0114094600000000, 0.0278459200000000 ] - [ -0.0002084700000000, -0.0003263800000000, 0.0008049900000000 ] - [ -0.0003263800000000, -0.0002084700000000, 0.0008049900000000 ] - [ -0.0001530000000000, -0.0001530000000000, 0.0002622900000000 ] - [ -0.0004474100000000, -0.0004474100000000, -0.0035768200000000 ] - [ -0.0002322400000000, -0.0001885900000000, -0.0006394000000000 ] - [ -0.0001885900000000, -0.0002322400000000, -0.0006394000000000 ] - [ -0.0002906100000000, -0.0002906100000000, -0.0001672200000000 ] - [ -0.0005832800000000, 0.0012199100000000, 0.0072614600000000 ] - [ 0.0002430100000000, -0.0001152400000000, 0.0004692400000000 ] - [ 0.0001278400000000, -0.0007999400000000, 0.0017052200000000 ] - [ 0.0002702700000000, -0.0003314900000000, 0.0003450000000000 ] - [ 0.0022894000000000, -0.0022258500000000, -0.0050205200000000 ] - [ 0.0000212200000000, -0.0003714400000000, -0.0004065000000000 ] - [ 0.0001765800000000, 0.0004252500000000, -0.0010103400000000 ] - [ 0.0001228100000000, -0.0001151300000000, -0.0003353700000000 ] - [ 0.0002649400000000, -0.0001908100000000, -0.0000457800000000 ] - [ 0.0001441200000000, 0.0001441200000000, -0.0000866900000000 ] - [ -0.0033799000000000, -0.0033799000000000, 0.0048448700000000 ] - [ -0.0001908100000000, 0.0002649400000000, -0.0000457800000000 ] - [ -0.0002662500000000, 0.0001910000000000, -0.0000558100000000 ] - [ -0.0001432500000000, -0.0001432500000000, -0.0000894100000000 ] - [ 0.0034325100000000, 0.0034325100000000, 0.0048236600000000 ] - [ 0.0001910000000000, -0.0002662500000000, -0.0000558100000000 ] - [ 0.0003220400000000, 0.0003220400000000, 0.0127108800000000 ] - [ 0.0000413800000000, 0.0001701300000000, -0.0001187800000000 ] - [ 0.0001701300000000, 0.0000413800000000, -0.0001187800000000 ] - [ 0.0000577900000000, 0.0000577900000000, 0.0000098100000000 ] - [ -0.0003549800000000, -0.0003549800000000, 0.0128222200000000 ] - [ -0.0000437200000000, -0.0001694500000000, -0.0001254100000000 ] - [ -0.0001694500000000, -0.0000437200000000, -0.0001254100000000 ] - [ -0.0000581900000000, -0.0000581900000000, 0.0000068400000000 ] - [ -0.0091669000000000, 0.0051806200000000, 0.0083040300000000 ] - [ 0.0030600100000000, 0.0005490000000000, 0.0006514900000000 ] - [ -0.0000081400000000, -0.0011421000000000, -0.0000604100000000 ] - [ 0.0000891500000000, -0.0001690300000000, -0.0000013300000000 ] - [ 0.0092608300000000, -0.0052340900000000, 0.0083521400000000 ] - [ -0.0030711500000000, -0.0005452800000000, 0.0006356900000000 ] - [ 0.0000064500000000, 0.0011443800000000, -0.0000606700000000 ] - [ -0.0000886100000000, 0.0001678700000000, -0.0000078200000000 ] - [ 0.0005490000000000, 0.0030600100000000, 0.0006514900000000 ] - [ -0.0001690300000000, 0.0000891500000000, -0.0000013300000000 ] - [ 0.0051806200000000, -0.0091669000000000, 0.0083040300000000 ] - [ -0.0011421000000000, -0.0000081400000000, -0.0000604100000000 ] - [ -0.0005452800000000, -0.0030711500000000, 0.0006356900000000 ] - [ 0.0001678700000000, -0.0000886100000000, -0.0000078200000000 ] - [ -0.0052340900000000, 0.0092608300000000, 0.0083521400000000 ] - [ 0.0011443800000000, 0.0000064500000000, -0.0000606700000000 ] - [ -0.0003262600000000, -0.0003262600000000, -0.1100813900000000 ] - [ 0.0001082600000000, 0.0001018100000000, -0.0010892300000000 ] - [ 0.0001018100000000, 0.0001082600000000, -0.0010892300000000 ] - [ 0.0001045200000000, 0.0001045200000000, -0.0004475500000000 ] - [ 0.0001166500000000, 0.0001166500000000, 0.0075595400000000 ] - [ 0.0001046500000000, 0.0001103100000000, 0.0010714400000000 ] - [ 0.0001103100000000, 0.0001046500000000, 0.0010714400000000 ] - [ 0.0001046200000000, 0.0001046200000000, 0.0004274400000000 ] - [ -0.0001148800000000, 0.0001678500000000, -0.0122922200000000 ] - [ -0.0001070400000000, 0.0001095400000000, -0.0008753900000000 ] - [ -0.0001356400000000, 0.0000710600000000, -0.0122948000000000 ] - [ -0.0000996400000000, 0.0001067100000000, -0.0008692900000000 ] - [ -0.0000973900000000, 0.0000932200000000, 0.0041749300000000 ] - [ -0.0001064000000000, 0.0001027400000000, 0.0009069700000000 ] - [ -0.0001050900000000, 0.0001104100000000, 0.0041738100000000 ] - [ -0.0001106500000000, 0.0001038400000000, 0.0009061900000000 ] - [ 0.0000710600000000, -0.0001356400000000, -0.0122948000000000 ] - [ 0.0001678500000000, -0.0001148800000000, -0.0122922200000000 ] - [ 0.0001067100000000, -0.0000996400000000, -0.0008692900000000 ] - [ 0.0001095400000000, -0.0001070400000000, -0.0008753900000000 ] - [ 0.0001104100000000, -0.0001050900000000, 0.0041738100000000 ] - [ 0.0000932200000000, -0.0000973900000000, 0.0041749300000000 ] - [ 0.0001038400000000, -0.0001106500000000, 0.0009061900000000 ] - [ 0.0001027400000000, -0.0001064000000000, 0.0009069700000000 ] - [ -0.0001241400000000, -0.0000986400000000, -0.0010631000000000 ] - [ -0.0000207700000000, -0.0000207700000000, -0.0152390300000000 ] - [ -0.0001054800000000, -0.0001054800000000, -0.0022027500000000 ] - [ -0.0000986400000000, -0.0001241400000000, -0.0010631000000000 ] - [ -0.0001005600000000, -0.0001048300000000, 0.0012699200000000 ] - [ -0.0001176100000000, -0.0001176100000000, 0.0066492500000000 ] - [ -0.0001017300000000, -0.0001017300000000, 0.0026452800000000 ] - [ -0.0001048300000000, -0.0001005600000000, 0.0012699200000000 ]