# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/27fd3628-f574-4be2-9a4c-5e25d411d1b8/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 GaCl2 / Pnna (52) / materials id 568848](https://mdr.nims.go.jp/datasets/81b53d9f-323d-452c-8030-42f7b3f37488) ## 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: "Pnna" number: 52 Hall_symbol: "-P 2a 2bc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.064329320000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.417105429999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.452974100000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.750000000000000, 0.000000000000000, 0.819660090000000 ] mass: 69.723000 - symbol: Ga # 2 coordinates: [ 0.250000000000000, 0.500000000000000, 0.319660090000000 ] mass: 69.723000 - symbol: Ga # 3 coordinates: [ 0.837853670000000, 0.750000000000000, 0.250000000000000 ] mass: 69.723000 - symbol: Ga # 4 coordinates: [ 0.162146330000000, 0.250000000000000, 0.750000000000000 ] mass: 69.723000 - symbol: Ga # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.180339910000000 ] mass: 69.723000 - symbol: Ga # 6 coordinates: [ 0.662146330000000, 0.250000000000000, 0.250000000000000 ] mass: 69.723000 - symbol: Ga # 7 coordinates: [ 0.750000000000000, 0.500000000000000, 0.680339910000000 ] mass: 69.723000 - symbol: Ga # 8 coordinates: [ 0.337853670000000, 0.750000000000000, 0.750000000000000 ] mass: 69.723000 - symbol: Cl # 9 coordinates: [ 0.332335680000000, 0.316979030000000, 0.448116440000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.498221820000000, 0.541841780000000, 0.187437710000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.667664320000000, 0.683020970000000, 0.551883560000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.332335680000000, 0.183020970000000, 0.051883560000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.001778180000000, 0.041841780000000, 0.312562290000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.667664320000000, 0.816979030000000, 0.948116440000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.832335680000000, 0.316979030000000, 0.551883560000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.998221820000000, 0.541841780000000, 0.812562290000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.167664320000000, 0.683020970000000, 0.448116440000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.001778180000000, 0.458158220000000, 0.187437710000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.498221820000000, 0.958158220000000, 0.312562290000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.832335680000000, 0.183020970000000, 0.948116440000000 ] mass: 35.453000 - symbol: Cl # 21 coordinates: [ 0.167664320000000, 0.816979030000000, 0.051883560000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.998221820000000, 0.958158220000000, 0.687437710000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.501778180000000, 0.458158220000000, 0.812562290000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.501778180000000, 0.041841780000000, 0.687437710000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.141556254628288, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.106189742424918, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.105786812639209 ] # c*unit_cell: lattice: - [ 7.064329320000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.417105429999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.452974100000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.750000000000000, 0.000000000000000, 0.819660090000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.250000000000000, 0.500000000000000, 0.319660090000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 3 coordinates: [ 0.837853670000000, 0.750000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.162146330000000, 0.250000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.180339910000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.662146330000000, 0.250000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 6 - symbol: Ga # 7 coordinates: [ 0.750000000000000, 0.500000000000000, 0.680339910000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.337853670000000, 0.750000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.332335680000000, 0.316979030000000, 0.448116440000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.498221820000000, 0.541841780000000, 0.187437710000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.667664320000000, 0.683020970000000, 0.551883560000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.332335680000000, 0.183020970000000, 0.051883560000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.001778180000000, 0.041841780000000, 0.312562290000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.667664320000000, 0.816979030000000, 0.948116440000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.832335680000000, 0.316979030000000, 0.551883560000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.998221820000000, 0.541841780000000, 0.812562290000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.167664320000000, 0.683020970000000, 0.448116440000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.001778180000000, 0.458158220000000, 0.187437710000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.498221820000000, 0.958158220000000, 0.312562290000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.832335680000000, 0.183020970000000, 0.948116440000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.167664320000000, 0.816979030000000, 0.051883560000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.998221820000000, 0.958158220000000, 0.687437710000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.501778180000000, 0.458158220000000, 0.812562290000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.501778180000000, 0.041841780000000, 0.687437710000000 ] mass: 35.453000 reduced_to: 24supercell: lattice: - [ 14.128658639999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 18.834210859999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.452974100000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.375000000000000, 0.000000000000000, 0.819660090000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.875000000000000, 0.000000000000000, 0.819660090000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 3 coordinates: [ 0.375000000000000, 0.500000000000000, 0.819660090000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 4 coordinates: [ 0.875000000000000, 0.500000000000000, 0.819660090000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 5 coordinates: [ 0.125000000000000, 0.250000000000000, 0.319660090000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.625000000000000, 0.250000000000000, 0.319660090000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 7 coordinates: [ 0.125000000000000, 0.750000000000000, 0.319660090000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 8 coordinates: [ 0.625000000000000, 0.750000000000000, 0.319660090000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 9 coordinates: [ 0.418926835000000, 0.375000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 10 coordinates: [ 0.918926835000000, 0.375000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 11 coordinates: [ 0.418926835000000, 0.875000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 12 coordinates: [ 0.918926835000000, 0.875000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 13 coordinates: [ 0.081073165000000, 0.125000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.581073165000000, 0.125000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 15 coordinates: [ 0.081073165000000, 0.625000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 16 coordinates: [ 0.581073165000000, 0.625000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 17 coordinates: [ 0.125000000000000, 0.000000000000000, 0.180339910000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.625000000000000, 0.000000000000000, 0.180339910000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 19 coordinates: [ 0.125000000000000, 0.500000000000000, 0.180339910000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 20 coordinates: [ 0.625000000000000, 0.500000000000000, 0.180339910000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 21 coordinates: [ 0.331073165000000, 0.125000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 22 coordinates: [ 0.831073165000000, 0.125000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 23 coordinates: [ 0.331073165000000, 0.625000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 24 coordinates: [ 0.831073165000000, 0.625000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 25 coordinates: [ 0.375000000000000, 0.250000000000000, 0.680339910000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.875000000000000, 0.250000000000000, 0.680339910000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 27 coordinates: [ 0.375000000000000, 0.750000000000000, 0.680339910000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 28 coordinates: [ 0.875000000000000, 0.750000000000000, 0.680339910000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 29 coordinates: [ 0.168926835000000, 0.375000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 30 coordinates: [ 0.668926835000000, 0.375000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 31 coordinates: [ 0.168926835000000, 0.875000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 32 coordinates: [ 0.668926835000000, 0.875000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 29 - symbol: Cl # 33 coordinates: [ 0.166167840000000, 0.158489515000000, 0.448116440000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.666167840000000, 0.158489515000000, 0.448116440000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.166167840000000, 0.658489515000000, 0.448116440000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.666167840000000, 0.658489515000000, 0.448116440000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.249110910000000, 0.270920890000000, 0.187437710000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.749110910000000, 0.270920890000000, 0.187437710000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.249110910000000, 0.770920890000000, 0.187437710000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.749110910000000, 0.770920890000000, 0.187437710000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.333832160000000, 0.341510485000000, 0.551883560000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.833832160000000, 0.341510485000000, 0.551883560000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.333832160000000, 0.841510485000000, 0.551883560000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.833832160000000, 0.841510485000000, 0.551883560000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.166167840000000, 0.091510485000000, 0.051883560000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.666167840000000, 0.091510485000000, 0.051883560000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.166167840000000, 0.591510485000000, 0.051883560000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 48 coordinates: [ 0.666167840000000, 0.591510485000000, 0.051883560000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.000889090000000, 0.020920890000000, 0.312562290000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.500889090000000, 0.020920890000000, 0.312562290000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.000889090000000, 0.520920890000000, 0.312562290000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.500889090000000, 0.520920890000000, 0.312562290000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.333832160000000, 0.408489515000000, 0.948116440000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.833832160000000, 0.408489515000000, 0.948116440000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.333832160000000, 0.908489515000000, 0.948116440000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.833832160000000, 0.908489515000000, 0.948116440000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.416167840000000, 0.158489515000000, 0.551883560000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.916167840000000, 0.158489515000000, 0.551883560000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.416167840000000, 0.658489515000000, 0.551883560000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.916167840000000, 0.658489515000000, 0.551883560000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.499110910000000, 0.270920890000000, 0.812562290000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.999110910000000, 0.270920890000000, 0.812562290000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.499110910000000, 0.770920890000000, 0.812562290000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.999110910000000, 0.770920890000000, 0.812562290000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 65 coordinates: [ 0.083832160000000, 0.341510485000000, 0.448116440000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.583832160000000, 0.341510485000000, 0.448116440000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.083832160000000, 0.841510485000000, 0.448116440000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.583832160000000, 0.841510485000000, 0.448116440000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.000889090000000, 0.229079110000000, 0.187437710000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 70 coordinates: [ 0.500889090000000, 0.229079110000000, 0.187437710000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 71 coordinates: [ 0.000889090000000, 0.729079110000000, 0.187437710000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 72 coordinates: [ 0.500889090000000, 0.729079110000000, 0.187437710000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 73 coordinates: [ 0.249110910000000, 0.479079110000000, 0.312562290000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.749110910000000, 0.479079110000000, 0.312562290000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.249110910000000, 0.979079110000000, 0.312562290000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.749110910000000, 0.979079110000000, 0.312562290000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.416167840000000, 0.091510485000000, 0.948116440000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 78 coordinates: [ 0.916167840000000, 0.091510485000000, 0.948116440000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 79 coordinates: [ 0.416167840000000, 0.591510485000000, 0.948116440000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 80 coordinates: [ 0.916167840000000, 0.591510485000000, 0.948116440000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 81 coordinates: [ 0.083832160000000, 0.408489515000000, 0.051883560000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 82 coordinates: [ 0.583832160000000, 0.408489515000000, 0.051883560000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 83 coordinates: [ 0.083832160000000, 0.908489515000000, 0.051883560000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 84 coordinates: [ 0.583832160000000, 0.908489515000000, 0.051883560000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 85 coordinates: [ 0.499110910000000, 0.479079110000000, 0.687437710000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 86 coordinates: [ 0.999110910000000, 0.479079110000000, 0.687437710000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 87 coordinates: [ 0.499110910000000, 0.979079110000000, 0.687437710000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 88 coordinates: [ 0.999110910000000, 0.979079110000000, 0.687437710000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 89 coordinates: [ 0.250889090000000, 0.229079110000000, 0.812562290000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 90 coordinates: [ 0.750889090000000, 0.229079110000000, 0.812562290000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 91 coordinates: [ 0.250889090000000, 0.729079110000000, 0.812562290000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 92 coordinates: [ 0.750889090000000, 0.729079110000000, 0.812562290000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 93 coordinates: [ 0.250889090000000, 0.020920890000000, 0.687437710000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 94 coordinates: [ 0.750889090000000, 0.020920890000000, 0.687437710000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 95 coordinates: [ 0.250889090000000, 0.520920890000000, 0.687437710000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 96 coordinates: [ 0.750889090000000, 0.520920890000000, 0.687437710000000 ] mass: 35.453000 reduced_to: 93born_effective_charge:- # 1 (Ga) - [ 2.986192810000000, 0.260263090000000, 0.000000000000000 ] - [ 0.337763600000000, 2.516780260000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.163177020000000 ]- # 2 (Ga) - [ 2.986192810000000, -0.260263090000000, 0.000000000000000 ] - [ -0.337763600000000, 2.516780260000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.163177020000000 ]- # 3 (Ga) - [ 2.239277560000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.080404610000000, -0.233004770000000 ] - [ 0.000000000000000, -0.385174170000000, 1.768680780000000 ]- # 4 (Ga) - [ 2.239277560000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.080404610000000, -0.233004770000000 ] - [ 0.000000000000000, -0.385174170000000, 1.768680780000000 ]- # 5 (Ga) - [ 2.986192810000000, 0.260263090000000, 0.000000000000000 ] - [ 0.337763600000000, 2.516780260000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.163177020000000 ]- # 6 (Ga) - [ 2.239277560000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.080404610000000, 0.233004770000000 ] - [ 0.000000000000000, 0.385174170000000, 1.768680780000000 ]- # 7 (Ga) - [ 2.986192810000000, -0.260263090000000, 0.000000000000000 ] - [ -0.337763600000000, 2.516780260000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.163177020000000 ]- # 8 (Ga) - [ 2.239277560000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.080404610000000, 0.233004770000000 ] - [ 0.000000000000000, 0.385174170000000, 1.768680780000000 ]- # 9 (Cl) - [ -0.987562470000000, 0.282147600000000, 0.293841230000000 ] - [ 0.292532860000000, -1.131844180000000, 0.395131760000000 ] - [ 0.235541670000000, 0.379075160000000, -1.267588930000000 ]- # 10 (Cl) - [ -1.625172720000000, -0.127477190000000, 0.470509190000000 ] - [ -0.100251310000000, -1.166748260000000, 0.178681400000000 ] - [ 0.422138560000000, 0.146837160000000, -0.698339970000000 ]- # 11 (Cl) - [ -0.987562470000000, 0.282147600000000, 0.293841230000000 ] - [ 0.292532860000000, -1.131844180000000, 0.395131760000000 ] - [ 0.235541670000000, 0.379075160000000, -1.267588930000000 ]- # 12 (Cl) - [ -0.987562470000000, -0.282147600000000, -0.293841230000000 ] - [ -0.292532860000000, -1.131844180000000, 0.395131760000000 ] - [ -0.235541670000000, 0.379075160000000, -1.267588930000000 ]- # 13 (Cl) - [ -1.625172720000000, 0.127477190000000, 0.470509190000000 ] - [ 0.100251310000000, -1.166748260000000, -0.178681400000000 ] - [ 0.422138560000000, -0.146837160000000, -0.698339970000000 ]- # 14 (Cl) - [ -0.987562470000000, -0.282147600000000, -0.293841230000000 ] - [ -0.292532860000000, -1.131844180000000, 0.395131760000000 ] - [ -0.235541670000000, 0.379075160000000, -1.267588930000000 ]- # 15 (Cl) - [ -0.987562470000000, 0.282147600000000, -0.293841230000000 ] - [ 0.292532860000000, -1.131844180000000, -0.395131760000000 ] - [ -0.235541670000000, -0.379075160000000, -1.267588930000000 ]- # 16 (Cl) - [ -1.625172720000000, -0.127477190000000, -0.470509190000000 ] - [ -0.100251310000000, -1.166748260000000, -0.178681400000000 ] - [ -0.422138560000000, -0.146837160000000, -0.698339970000000 ]- # 17 (Cl) - [ -0.987562470000000, 0.282147600000000, -0.293841230000000 ] - [ 0.292532860000000, -1.131844180000000, -0.395131760000000 ] - [ -0.235541670000000, -0.379075160000000, -1.267588930000000 ]- # 18 (Cl) - [ -1.625172720000000, -0.127477190000000, -0.470509190000000 ] - [ -0.100251310000000, -1.166748260000000, -0.178681400000000 ] - [ -0.422138560000000, -0.146837160000000, -0.698339970000000 ]- # 19 (Cl) - [ -1.625172720000000, 0.127477190000000, -0.470509190000000 ] - [ 0.100251310000000, -1.166748260000000, 0.178681400000000 ] - [ -0.422138560000000, 0.146837160000000, -0.698339970000000 ]- # 20 (Cl) - [ -0.987562470000000, -0.282147600000000, 0.293841230000000 ] - [ -0.292532860000000, -1.131844180000000, -0.395131760000000 ] - [ 0.235541670000000, -0.379075160000000, -1.267588930000000 ]- # 21 (Cl) - [ -0.987562470000000, -0.282147600000000, 0.293841230000000 ] - [ -0.292532860000000, -1.131844180000000, -0.395131760000000 ] - [ 0.235541670000000, -0.379075160000000, -1.267588930000000 ]- # 22 (Cl) - [ -1.625172720000000, 0.127477190000000, 0.470509190000000 ] - [ 0.100251310000000, -1.166748260000000, -0.178681400000000 ] - [ 0.422138560000000, -0.146837160000000, -0.698339970000000 ]- # 23 (Cl) - [ -1.625172720000000, -0.127477190000000, 0.470509190000000 ] - [ -0.100251310000000, -1.166748260000000, 0.178681400000000 ] - [ 0.422138560000000, 0.146837160000000, -0.698339970000000 ]- # 24 (Cl) - [ -1.625172720000000, 0.127477190000000, -0.470509190000000 ] - [ 0.100251310000000, -1.166748260000000, 0.178681400000000 ] - [ -0.422138560000000, 0.146837160000000, -0.698339970000000 ]dielectric_constant: - [ 3.842282550000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.611880550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.479200430000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1460761500000000, -0.0154668500000000, 0.0017857600000000 ] - [ 0.0041953600000000, -0.0000683400000000, -0.0001658500000000 ] - [ -0.0003311700000000, 0.0002837200000000, -0.0001618200000000 ] - [ 0.0004087200000000, 0.0001062400000000, -0.0001617500000000 ] - [ 0.0001205200000000, -0.0014918200000000, 0.0006598000000000 ] - [ 0.0001136200000000, 0.0010266600000000, -0.0004776600000000 ] - [ 0.0001189800000000, 0.0010256600000000, 0.0001524900000000 ] - [ 0.0001175800000000, -0.0014918500000000, -0.0009820300000000 ] - [ -0.0006933200000000, 0.0002895900000000, -0.0000301000000000 ] - [ 0.0000745700000000, -0.0000556200000000, 0.0000156800000000 ] - [ -0.0034531900000000, -0.0004862700000000, -0.0017298700000000 ] - [ 0.0012377000000000, 0.0001200900000000, -0.0000975800000000 ] - [ 0.0050135000000000, -0.0037392800000000, -0.0005674900000000 ] - [ 0.0043448100000000, 0.0075160300000000, -0.0000960700000000 ] - [ 0.0006102600000000, 0.0004895500000000, 0.0000152200000000 ] - [ 0.0000863900000000, -0.0001667200000000, -0.0000327700000000 ] - [ 0.0018551500000000, 0.0002549500000000, -0.0012888000000000 ] - [ 0.0018566900000000, 0.0002650400000000, 0.0016291200000000 ] - [ 0.0000199700000000, 0.0001633600000000, 0.0000221900000000 ] - [ 0.0000193700000000, 0.0001633000000000, 0.0003034700000000 ] - [ -0.0028129400000000, -0.0004880900000000, 0.0017203300000000 ] - [ 0.0018678500000000, 0.0001208000000000, 0.0000994400000000 ] - [ -0.0000629900000000, 0.0002914100000000, 0.0000313600000000 ] - [ 0.0007051000000000, -0.0000558700000000, -0.0000146100000000 ] - [ -0.0024158400000000, 0.0004408300000000, 0.0002272100000000 ] - [ 0.0019487000000000, -0.0002440200000000, -0.0003875400000000 ] - [ -0.0024185200000000, 0.0004443800000000, 0.0000987600000000 ] - [ 0.0019478300000000, -0.0002473200000000, 0.0007124200000000 ] - [ -0.0005423100000000, -0.0001657100000000, 0.0000333600000000 ] - [ -0.0000207300000000, 0.0004899300000000, -0.0000146900000000 ] - [ 0.0037100400000000, 0.0074908900000000, 0.0000936300000000 ] - [ 0.0043780700000000, -0.0037345500000000, 0.0005577000000000 ] - [ 0.0009317900000000, -0.0000414200000000, -0.0028481300000000 ] - [ 0.0001414900000000, -0.0012178200000000, -0.0010654800000000 ] - [ 0.0005017900000000, -0.0010517700000000, -0.0018685200000000 ] - [ 0.0002913400000000, -0.0003326100000000, -0.0019025500000000 ] - [ -0.0020437100000000, 0.0052659800000000, -0.0002483000000000 ] - [ -0.0029469800000000, 0.0047890400000000, 0.0002248300000000 ] - [ -0.0023855400000000, 0.0048742200000000, 0.0000427200000000 ] - [ -0.0030256100000000, 0.0052172200000000, 0.0002075800000000 ] - [ -0.0000146000000000, 0.0004374700000000, 0.0019260000000000 ] - [ -0.0007214900000000, 0.0007500900000000, 0.0020279100000000 ] - [ 0.0006599500000000, 0.0002520800000000, 0.0018438500000000 ] - [ -0.0014063900000000, 0.0010905200000000, 0.0023630400000000 ] - [ 0.0003304500000000, 0.0011526400000000, 0.0032173900000000 ] - [ -0.0002812000000000, 0.0005219700000000, 0.0012217100000000 ] - [ 0.0004366500000000, 0.0005961800000000, 0.0020096300000000 ] - [ 0.0003783600000000, 0.0006838800000000, 0.0018822100000000 ] - [ 0.0015159500000000, 0.0050844200000000, 0.0003430300000000 ] - [ 0.0027731800000000, 0.0054087700000000, 0.0001772000000000 ] - [ 0.0024641600000000, 0.0049946900000000, -0.0000065300000000 ] - [ 0.0026763300000000, 0.0048991100000000, -0.0000806800000000 ] - [ -0.0002962900000000, -0.0008099000000000, -0.0018370400000000 ] - [ -0.0005917300000000, -0.0008007700000000, -0.0019416500000000 ] - [ 0.0109692600000000, 0.0177408300000000, -0.0140057600000000 ] - [ -0.0016586900000000, -0.0010955400000000, -0.0023278200000000 ] - [ 0.0015009000000000, -0.0011773600000000, 0.0019908200000000 ] - [ -0.0005622700000000, -0.0003459600000000, 0.0014662700000000 ] - [ 0.0008261500000000, -0.0009880700000000, 0.0019073300000000 ] - [ 0.0001209400000000, -0.0006815300000000, 0.0018005900000000 ] - [ -0.0014514900000000, 0.0037440100000000, 0.0001790000000000 ] - [ -0.0035932400000000, 0.0059402700000000, -0.0001062000000000 ] - [ -0.0013793600000000, 0.0054395100000000, 0.0002243400000000 ] - [ -0.0040569100000000, 0.0042772700000000, -0.0005070000000000 ] - [ -0.0005509100000000, 0.0011007800000000, -0.0019237100000000 ] - [ -0.0003375600000000, 0.0003779300000000, -0.0019589300000000 ] - [ -0.0006996800000000, 0.0002107100000000, -0.0027609000000000 ] - [ 0.0000925800000000, 0.0013909100000000, -0.0009733500000000 ] - [ 0.0020899300000000, -0.0048103000000000, -0.0001416400000000 ] - [ 0.0027359600000000, -0.0051513500000000, 0.0000268900000000 ] - [ 0.0021706500000000, -0.0052372500000000, -0.0001562500000000 ] - [ 0.0030735100000000, -0.0047630500000000, 0.0003141100000000 ] - [ -0.0024426900000000, -0.0051279600000000, 0.0000171400000000 ] - [ -0.0026524800000000, -0.0050325100000000, -0.0000570800000000 ] - [ -0.0023429700000000, -0.0046173800000000, -0.0002361500000000 ] - [ -0.0035987200000000, -0.0049443900000000, -0.0004068500000000 ] - [ 0.0115757200000000, 0.0191079600000000, 0.0101451500000000 ] - [ -0.0008202300000000, 0.0003256900000000, -0.0015076900000000 ] - [ 0.0005491200000000, 0.0006307500000000, -0.0019864100000000 ] - [ 0.0002529700000000, 0.0006388900000000, -0.0018803800000000 ] - [ -0.0004633600000000, -0.0007482500000000, 0.0019471900000000 ] - [ -0.0004040800000000, -0.0008348000000000, 0.0018201600000000 ] - [ -0.0011229500000000, -0.0009091300000000, 0.0026021200000000 ] - [ -0.0005180000000000, -0.0002773200000000, 0.0005952000000000 ] - [ -0.0023557800000000, -0.0051058400000000, -0.0000348900000000 ] - [ -0.0027453500000000, -0.0051020200000000, 0.0000702900000000 ] - [ 0.0543894300000000, -0.0197702700000000, -0.0418009100000000 ] - [ -0.0047402200000000, -0.0045506200000000, 0.0009173700000000 ] - [ 0.0037404200000000, -0.0045896800000000, -0.0002912300000000 ] - [ 0.0010529600000000, -0.0057543900000000, 0.0004458400000000 ] - [ 0.0036676200000000, -0.0062779800000000, -0.0002481700000000 ] - [ 0.0015220700000000, -0.0040865500000000, 0.0000433600000000 ] - [ 0.0573543000000000, -0.0091128600000000, 0.0399161000000000 ] - [ 0.0003860200000000, 0.0054729900000000, -0.0008408800000000 ] - [ 0.0027517900000000, 0.0049228500000000, 0.0000953700000000 ] - [ 0.0023631900000000, 0.0049269000000000, -0.0000099800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0154951700000000, -0.1357649700000000, -0.0022522800000000 ] - [ -0.0000685200000000, -0.0011469700000000, -0.0001680500000000 ] - [ 0.0002835200000000, 0.0015775900000000, -0.0001692800000000 ] - [ 0.0001035700000000, 0.0009624200000000, -0.0001664800000000 ] - [ -0.0010229400000000, 0.0007213200000000, -0.0002116200000000 ] - [ 0.0014946600000000, 0.0007222700000000, 0.0003677400000000 ] - [ 0.0014965800000000, 0.0007223900000000, -0.0007036400000000 ] - [ -0.0010225300000000, 0.0007235000000000, -0.0001202200000000 ] - [ -0.0003527800000000, 0.0013259400000000, -0.0001432300000000 ] - [ -0.0003425200000000, 0.0006762800000000, -0.0000895600000000 ] - [ -0.0029270300000000, -0.0002444900000000, -0.0039272100000000 ] - [ 0.0001712100000000, -0.0006342500000000, -0.0000838700000000 ] - [ -0.0010993300000000, -0.0002980300000000, -0.0000607000000000 ] - [ 0.0062573500000000, -0.0010475700000000, -0.0038498500000000 ] - [ 0.0007415900000000, 0.0009861700000000, -0.0000760400000000 ] - [ -0.0001436100000000, 0.0013735200000000, -0.0000845900000000 ] - [ 0.0002629400000000, -0.0043054900000000, -0.0000050500000000 ] - [ 0.0002605800000000, -0.0043037400000000, 0.0003407700000000 ] - [ 0.0001648200000000, 0.0012270800000000, 0.0000697200000000 ] - [ 0.0001649500000000, 0.0012272000000000, 0.0002654200000000 ] - [ -0.0022886600000000, -0.0002475200000000, 0.0039177100000000 ] - [ 0.0008067900000000, -0.0006352700000000, 0.0000846800000000 ] - [ 0.0002816100000000, 0.0013274300000000, 0.0001437900000000 ] - [ 0.0002929600000000, 0.0006773200000000, 0.0000912700000000 ] - [ -0.0004437500000000, 0.0035780800000000, -0.0004984100000000 ] - [ 0.0002450600000000, 0.0001922000000000, -0.0002000600000000 ] - [ -0.0004463600000000, 0.0035576400000000, 0.0008357700000000 ] - [ 0.0002427600000000, 0.0001940200000000, 0.0005335300000000 ] - [ -0.0007821400000000, 0.0013759600000000, 0.0000850600000000 ] - [ 0.0001067100000000, 0.0009859100000000, 0.0000766300000000 ] - [ 0.0056052700000000, -0.0010323700000000, 0.0038515900000000 ] - [ -0.0017422000000000, -0.0002831600000000, 0.0000564700000000 ] - [ 0.0013096500000000, -0.0010890500000000, -0.0022745800000000 ] - [ -0.0000629900000000, -0.0008500900000000, -0.0013334700000000 ] - [ 0.0002837400000000, -0.0012565500000000, -0.0016050900000000 ] - [ 0.0006719300000000, -0.0010927900000000, -0.0018181600000000 ] - [ -0.0021821600000000, 0.0046440300000000, -0.0000318600000000 ] - [ -0.0031373000000000, 0.0048814400000000, 0.0001789600000000 ] - [ -0.0033418600000000, 0.0043776900000000, 0.0005373800000000 ] - [ -0.0021903100000000, 0.0048250900000000, -0.0000614400000000 ] - [ -0.0001069500000000, -0.0002669800000000, 0.0022837100000000 ] - [ -0.0004495700000000, 0.0005151700000000, 0.0020640600000000 ] - [ -0.0005434400000000, -0.0005977300000000, 0.0017081000000000 ] - [ -0.0003450600000000, 0.0007557800000000, 0.0018476500000000 ] - [ 0.0013426000000000, 0.0026058100000000, 0.0010574100000000 ] - [ -0.0002754200000000, 0.0019492000000000, 0.0008307400000000 ] - [ 0.0002320300000000, 0.0001438400000000, 0.0021001600000000 ] - [ 0.0003277300000000, 0.0001981000000000, 0.0021406600000000 ] - [ 0.0025269000000000, 0.0058882800000000, 0.0000329800000000 ] - [ 0.0023489400000000, 0.0068623900000000, -0.0004558100000000 ] - [ 0.0025759900000000, 0.0045522300000000, -0.0000858900000000 ] - [ 0.0026428200000000, 0.0043626200000000, -0.0001506300000000 ] - [ -0.0005759000000000, -0.0014110100000000, -0.0016371500000000 ] - [ -0.0006011300000000, -0.0011736900000000, -0.0017924300000000 ] - [ 0.0157210300000000, 0.0564923200000000, -0.0390934200000000 ] - [ -0.0002027900000000, -0.0000907600000000, -0.0021809700000000 ] - [ 0.0002969800000000, -0.0020562400000000, 0.0021189600000000 ] - [ 0.0004959900000000, -0.0006850900000000, 0.0019702100000000 ] - [ 0.0007365100000000, -0.0017102500000000, 0.0015336300000000 ] - [ 0.0003947000000000, -0.0009275800000000, 0.0017569300000000 ] - [ -0.0033014300000000, 0.0044093700000000, 0.0000215800000000 ] - [ -0.0025821200000000, 0.0049744200000000, 0.0000077200000000 ] - [ -0.0017588700000000, 0.0037805400000000, -0.0003188300000000 ] - [ -0.0029927700000000, 0.0045815300000000, -0.0001624000000000 ] - [ -0.0001697200000000, 0.0003507800000000, -0.0019966300000000 ] - [ -0.0005569500000000, 0.0001887300000000, -0.0022060600000000 ] - [ -0.0009059200000000, 0.0005942300000000, -0.0024792000000000 ] - [ 0.0004664600000000, 0.0003521600000000, -0.0015423200000000 ] - [ 0.0029203500000000, -0.0052063000000000, 0.0001238200000000 ] - [ 0.0017688200000000, -0.0056539600000000, -0.0004737200000000 ] - [ 0.0019711900000000, -0.0051486400000000, -0.0001171400000000 ] - [ 0.0029269900000000, -0.0053857800000000, 0.0000934000000000 ] - [ -0.0024683500000000, -0.0056687000000000, 0.0000931100000000 ] - [ -0.0025347500000000, -0.0054792400000000, 0.0000280100000000 ] - [ -0.0027602200000000, -0.0031671500000000, 0.0003936100000000 ] - [ -0.0025820000000000, -0.0041421500000000, -0.0000919600000000 ] - [ 0.0174508300000000, 0.0599592300000000, 0.0371348300000000 ] - [ 0.0006399400000000, 0.0013550800000000, -0.0016320100000000 ] - [ 0.0002673900000000, 0.0000309300000000, -0.0021806500000000 ] - [ 0.0002417400000000, 0.0002664800000000, -0.0020271600000000 ] - [ -0.0005153300000000, -0.0012461700000000, 0.0016756600000000 ] - [ -0.0006103900000000, -0.0012998800000000, 0.0017147100000000 ] - [ -0.0011176600000000, 0.0005062800000000, 0.0029859900000000 ] - [ 0.0004950000000000, 0.0011584100000000, 0.0027591700000000 ] - [ -0.0025765100000000, -0.0056996900000000, -0.0000620700000000 ] - [ -0.0024429600000000, -0.0055804600000000, -0.0000625600000000 ] - [ -0.0138665000000000, 0.0045097600000000, 0.0090394700000000 ] - [ -0.0028572100000000, -0.0040706500000000, 0.0000526500000000 ] - [ 0.0033538400000000, -0.0062595100000000, 0.0002631800000000 ] - [ 0.0021149300000000, -0.0054489600000000, 0.0001032900000000 ] - [ 0.0018088800000000, -0.0056221200000000, -0.0000821300000000 ] - [ 0.0025328100000000, -0.0050596100000000, -0.0000687200000000 ] - [ -0.0085126000000000, 0.0143427100000000, -0.0087973300000000 ] - [ 0.0022509200000000, 0.0059612700000000, 0.0000093400000000 ] - [ 0.0025337400000000, 0.0043316300000000, 0.0001239500000000 ] - [ 0.0026703200000000, 0.0044488200000000, 0.0001267000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.1289240700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011900500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002604800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001476500000000 ] - [ -0.0003156700000000, -0.0005353300000000, 0.0005705700000000 ] - [ 0.0008194800000000, 0.0000459100000000, 0.0005681900000000 ] - [ -0.0008194800000000, -0.0000459100000000, 0.0005681900000000 ] - [ 0.0003156700000000, 0.0005353300000000, 0.0005705700000000 ] - [ -0.0004049500000000, 0.0002805100000000, 0.0001086200000000 ] - [ -0.0002827000000000, -0.0000199300000000, 0.0000440400000000 ] - [ 0.0009938300000000, -0.0011352500000000, 0.0040621400000000 ] - [ -0.0007016200000000, -0.0000339400000000, 0.0001710100000000 ] - [ 0.0030287900000000, -0.0027106400000000, -0.0010923400000000 ] - [ 0.0018756000000000, -0.0037626500000000, -0.0043883700000000 ] - [ 0.0000581900000000, -0.0000052100000000, -0.0000022400000000 ] - [ 0.0005049700000000, 0.0000438200000000, -0.0000391000000000 ] - [ -0.0014660400000000, -0.0001747500000000, 0.0018485300000000 ] - [ 0.0014660400000000, 0.0001747500000000, 0.0018485300000000 ] - [ -0.0001410100000000, -0.0000975500000000, 0.0001672200000000 ] - [ 0.0001410100000000, 0.0000975500000000, 0.0001672200000000 ] - [ -0.0009938300000000, 0.0011352500000000, 0.0040621400000000 ] - [ 0.0007016200000000, 0.0000339400000000, 0.0001710100000000 ] - [ 0.0004049500000000, -0.0002805100000000, 0.0001086200000000 ] - [ 0.0002827000000000, 0.0000199300000000, 0.0000440400000000 ] - [ -0.0000667300000000, -0.0006629800000000, -0.0019739600000000 ] - [ 0.0005505100000000, -0.0003672100000000, 0.0003092800000000 ] - [ 0.0000667300000000, 0.0006629800000000, -0.0019739600000000 ] - [ -0.0005505100000000, 0.0003672100000000, 0.0003092800000000 ] - [ -0.0005049700000000, -0.0000438200000000, -0.0000391000000000 ] - [ -0.0000581900000000, 0.0000052100000000, -0.0000022400000000 ] - [ -0.0018756000000000, 0.0037626500000000, -0.0043883700000000 ] - [ -0.0030287900000000, 0.0027106400000000, -0.0010923400000000 ] - [ 0.0009134600000000, -0.0005203200000000, -0.0026489900000000 ] - [ 0.0002149400000000, -0.0007146000000000, -0.0018785000000000 ] - [ 0.0005068900000000, -0.0005689100000000, -0.0021523500000000 ] - [ 0.0004006100000000, -0.0008203900000000, -0.0019959200000000 ] - [ -0.0021299300000000, 0.0049265100000000, -0.0002276700000000 ] - [ -0.0028202400000000, 0.0049752600000000, 0.0000411500000000 ] - [ -0.0020029500000000, 0.0052726200000000, -0.0003997500000000 ] - [ -0.0025663800000000, 0.0050028400000000, -0.0000923900000000 ] - [ -0.0005070400000000, 0.0010264600000000, 0.0019496600000000 ] - [ -0.0005571900000000, 0.0009105800000000, 0.0018203600000000 ] - [ -0.0003226100000000, -0.0004218100000000, 0.0024083400000000 ] - [ 0.0000263700000000, 0.0004688200000000, 0.0015513600000000 ] - [ 0.0012519500000000, 0.0006466600000000, 0.0016903600000000 ] - [ -0.0003175900000000, 0.0005645700000000, 0.0016875200000000 ] - [ 0.0004614600000000, 0.0007725700000000, 0.0019156500000000 ] - [ 0.0003831300000000, 0.0006790300000000, 0.0019363600000000 ] - [ 0.0029698200000000, 0.0050123200000000, -0.0003919600000000 ] - [ 0.0023261900000000, 0.0048718000000000, -0.0007687600000000 ] - [ 0.0026077600000000, 0.0050249600000000, -0.0000431400000000 ] - [ 0.0024604900000000, 0.0049804200000000, -0.0000162100000000 ] - [ -0.0003925100000000, -0.0007136800000000, -0.0018463400000000 ] - [ -0.0004690600000000, -0.0006926100000000, -0.0019282700000000 ] - [ -0.0110901400000000, -0.0377360600000000, 0.0305167000000000 ] - [ -0.0000866800000000, -0.0007377500000000, -0.0012591400000000 ] - [ 0.0003226100000000, 0.0004218100000000, 0.0024083400000000 ] - [ -0.0000263700000000, -0.0004688200000000, 0.0015513600000000 ] - [ 0.0005070400000000, -0.0010264600000000, 0.0019496600000000 ] - [ 0.0005571900000000, -0.0009105800000000, 0.0018203600000000 ] - [ -0.0029050200000000, 0.0051761000000000, 0.0006769600000000 ] - [ -0.0029627000000000, 0.0058344100000000, -0.0000146700000000 ] - [ -0.0029593200000000, 0.0050390300000000, 0.0004067000000000 ] - [ -0.0025280900000000, 0.0048695900000000, -0.0000503200000000 ] - [ -0.0004006100000000, 0.0008203900000000, -0.0019959200000000 ] - [ -0.0005068900000000, 0.0005689100000000, -0.0021523500000000 ] - [ -0.0002149400000000, 0.0007146000000000, -0.0018785000000000 ] - [ -0.0009134600000000, 0.0005203200000000, -0.0026489900000000 ] - [ 0.0025663800000000, -0.0050028400000000, -0.0000923900000000 ] - [ 0.0020029500000000, -0.0052726200000000, -0.0003997500000000 ] - [ 0.0028202400000000, -0.0049752600000000, 0.0000411500000000 ] - [ 0.0021299300000000, -0.0049265100000000, -0.0002276700000000 ] - [ -0.0024604900000000, -0.0049804200000000, -0.0000162100000000 ] - [ -0.0026077600000000, -0.0050249600000000, -0.0000431400000000 ] - [ -0.0023261900000000, -0.0048718000000000, -0.0007687600000000 ] - [ -0.0029698200000000, -0.0050123200000000, -0.0003919600000000 ] - [ 0.0110901400000000, 0.0377360600000000, 0.0305167000000000 ] - [ 0.0000866800000000, 0.0007377500000000, -0.0012591400000000 ] - [ 0.0003925100000000, 0.0007136800000000, -0.0018463400000000 ] - [ 0.0004690600000000, 0.0006926100000000, -0.0019282700000000 ] - [ -0.0003831300000000, -0.0006790300000000, 0.0019363600000000 ] - [ -0.0004614600000000, -0.0007725700000000, 0.0019156500000000 ] - [ 0.0003175900000000, -0.0005645700000000, 0.0016875200000000 ] - [ -0.0012519500000000, -0.0006466600000000, 0.0016903600000000 ] - [ -0.0025843000000000, -0.0050314700000000, 0.0000611000000000 ] - [ -0.0025242700000000, -0.0049855500000000, 0.0000364500000000 ] - [ -0.0384755700000000, 0.0049754800000000, 0.0334889900000000 ] - [ -0.0028061000000000, -0.0051356600000000, 0.0004342400000000 ] - [ 0.0029593200000000, -0.0050390300000000, 0.0004067000000000 ] - [ 0.0025280900000000, -0.0048695900000000, -0.0000503200000000 ] - [ 0.0029050200000000, -0.0051761000000000, 0.0006769600000000 ] - [ 0.0029627000000000, -0.0058344100000000, -0.0000146700000000 ] - [ 0.0384755700000000, -0.0049754800000000, 0.0334889900000000 ] - [ 0.0028061000000000, 0.0051356600000000, 0.0004342400000000 ] - [ 0.0025843000000000, 0.0050314700000000, 0.0000611000000000 ] - [ 0.0025242700000000, 0.0049855500000000, 0.0000364500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.1282342100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008603900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000657100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001783400000000 ] - [ 0.0003154800000000, 0.0005354400000000, -0.0008953100000000 ] - [ -0.0008219400000000, -0.0000459100000000, -0.0008972200000000 ] - [ 0.0008219400000000, 0.0000459100000000, -0.0008972200000000 ] - [ -0.0003154800000000, -0.0005354400000000, -0.0008953100000000 ] - [ -0.0002300200000000, -0.0002812500000000, -0.0001042700000000 ] - [ -0.0003531300000000, 0.0000200700000000, -0.0000389900000000 ] - [ -0.0016356200000000, 0.0011246800000000, -0.0040656700000000 ] - [ 0.0000659600000000, 0.0000333200000000, -0.0001663600000000 ] - [ -0.0023860600000000, 0.0027019500000000, 0.0010906100000000 ] - [ -0.0012510200000000, 0.0037463500000000, 0.0044037900000000 ] - [ 0.0005774600000000, 0.0000055800000000, 0.0000070300000000 ] - [ 0.0001317500000000, -0.0000437200000000, 0.0000441200000000 ] - [ 0.0014522000000000, 0.0001706300000000, -0.0015114700000000 ] - [ -0.0014522000000000, -0.0001706300000000, -0.0015114700000000 ] - [ 0.0001408300000000, 0.0000980800000000, 0.0001690300000000 ] - [ -0.0001408300000000, -0.0000980800000000, 0.0001690300000000 ] - [ 0.0016356200000000, -0.0011246800000000, -0.0040656700000000 ] - [ -0.0000659600000000, -0.0000333200000000, -0.0001663600000000 ] - [ 0.0002300200000000, 0.0002812500000000, -0.0001042700000000 ] - [ 0.0003531300000000, -0.0000200700000000, -0.0000389900000000 ] - [ 0.0000629200000000, 0.0006713300000000, 0.0023217200000000 ] - [ -0.0005504300000000, 0.0003665100000000, 0.0000267700000000 ] - [ -0.0000629200000000, -0.0006713300000000, 0.0023217200000000 ] - [ 0.0005504300000000, -0.0003665100000000, 0.0000267700000000 ] - [ -0.0001317500000000, 0.0000437200000000, 0.0000441200000000 ] - [ -0.0005774600000000, -0.0000055800000000, 0.0000070300000000 ] - [ 0.0012510200000000, -0.0037463500000000, 0.0044037900000000 ] - [ 0.0023860600000000, -0.0027019500000000, 0.0010906100000000 ] - [ -0.0000747300000000, -0.0009048700000000, -0.0011760300000000 ] - [ 0.0006247200000000, -0.0007121400000000, -0.0019456900000000 ] - [ 0.0003315500000000, -0.0008573100000000, -0.0016711400000000 ] - [ 0.0004388300000000, -0.0006046800000000, -0.0018293900000000 ] - [ -0.0029921700000000, 0.0050991900000000, 0.0003012100000000 ] - [ -0.0023011300000000, 0.0050512100000000, 0.0000333900000000 ] - [ -0.0031210100000000, 0.0047544900000000, 0.0004769900000000 ] - [ -0.0025559400000000, 0.0050247500000000, 0.0001661000000000 ] - [ -0.0003316600000000, 0.0003983500000000, 0.0018851800000000 ] - [ -0.0002817300000000, 0.0005144100000000, 0.0020152300000000 ] - [ -0.0005176700000000, 0.0018638700000000, 0.0014205900000000 ] - [ -0.0008649200000000, 0.0009568000000000, 0.0022845600000000 ] - [ -0.0004057300000000, 0.0007723100000000, 0.0021432600000000 ] - [ 0.0011546600000000, 0.0008550100000000, 0.0021509100000000 ] - [ 0.0003785400000000, 0.0006537900000000, 0.0019175500000000 ] - [ 0.0004568400000000, 0.0007486800000000, 0.0018968900000000 ] - [ 0.0021573100000000, 0.0050146100000000, 0.0003249700000000 ] - [ 0.0027911900000000, 0.0051577800000000, 0.0007027000000000 ] - [ 0.0025129300000000, 0.0050024100000000, -0.0000208200000000 ] - [ 0.0026601100000000, 0.0050471700000000, -0.0000473000000000 ] - [ -0.0004458300000000, -0.0007084900000000, -0.0019816600000000 ] - [ -0.0003686000000000, -0.0007293100000000, -0.0019002900000000 ] - [ 0.0098778700000000, 0.0352145600000000, -0.0339891300000000 ] - [ -0.0007530000000000, -0.0006905900000000, -0.0025634300000000 ] - [ 0.0005176700000000, -0.0018638700000000, 0.0014205900000000 ] - [ 0.0008649200000000, -0.0009568000000000, 0.0022845600000000 ] - [ 0.0003316600000000, -0.0003983500000000, 0.0018851800000000 ] - [ 0.0002817300000000, -0.0005144100000000, 0.0020152300000000 ] - [ -0.0022182400000000, 0.0048518100000000, -0.0007437300000000 ] - [ -0.0021605200000000, 0.0041926000000000, -0.0000513800000000 ] - [ -0.0021630300000000, 0.0049888900000000, -0.0004727000000000 ] - [ -0.0025953900000000, 0.0051578000000000, -0.0000161300000000 ] - [ -0.0004388300000000, 0.0006046800000000, -0.0018293900000000 ] - [ -0.0003315500000000, 0.0008573100000000, -0.0016711400000000 ] - [ -0.0006247200000000, 0.0007121400000000, -0.0019456900000000 ] - [ 0.0000747300000000, 0.0009048700000000, -0.0011760300000000 ] - [ 0.0025559400000000, -0.0050247500000000, 0.0001661000000000 ] - [ 0.0031210100000000, -0.0047544900000000, 0.0004769900000000 ] - [ 0.0023011300000000, -0.0050512100000000, 0.0000333900000000 ] - [ 0.0029921700000000, -0.0050991900000000, 0.0003012100000000 ] - [ -0.0026601100000000, -0.0050471700000000, -0.0000473000000000 ] - [ -0.0025129300000000, -0.0050024100000000, -0.0000208200000000 ] - [ -0.0027911900000000, -0.0051577800000000, 0.0007027000000000 ] - [ -0.0021573100000000, -0.0050146100000000, 0.0003249700000000 ] - [ -0.0098778700000000, -0.0352145600000000, -0.0339891300000000 ] - [ 0.0007530000000000, 0.0006905900000000, -0.0025634300000000 ] - [ 0.0004458300000000, 0.0007084900000000, -0.0019816600000000 ] - [ 0.0003686000000000, 0.0007293100000000, -0.0019002900000000 ] - [ -0.0004568400000000, -0.0007486800000000, 0.0018968900000000 ] - [ -0.0003785400000000, -0.0006537900000000, 0.0019175500000000 ] - [ -0.0011546600000000, -0.0008550100000000, 0.0021509100000000 ] - [ 0.0004057300000000, -0.0007723100000000, 0.0021432600000000 ] - [ -0.0025403600000000, -0.0049951500000000, 0.0000145200000000 ] - [ -0.0026016700000000, -0.0050416600000000, 0.0000407700000000 ] - [ 0.0345587800000000, -0.0152650800000000, -0.0338155600000000 ] - [ -0.0023138800000000, -0.0048912000000000, -0.0003595100000000 ] - [ 0.0021630300000000, -0.0049888900000000, -0.0004727000000000 ] - [ 0.0025953900000000, -0.0051578000000000, -0.0000161300000000 ] - [ 0.0022182400000000, -0.0048518100000000, -0.0007437300000000 ] - [ 0.0021605200000000, -0.0041926000000000, -0.0000513800000000 ] - [ -0.0345587800000000, 0.0152650800000000, -0.0338155600000000 ] - [ 0.0023138800000000, 0.0048912000000000, -0.0003595100000000 ] - [ 0.0025403600000000, 0.0049951500000000, 0.0000145200000000 ] - [ 0.0026016700000000, 0.0050416600000000, 0.0000407700000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003773100000000, -0.0000338100000000, -0.0002551000000000 ] - [ 0.0003901800000000, -0.0000238400000000, -0.0001333000000000 ] - [ -0.0031373700000000, -0.0026118000000000, 0.0011500900000000 ] - [ 0.0015535100000000, 0.0004917400000000, -0.0005526000000000 ] - [ 0.0046820300000000, 0.0014173300000000, -0.0028672800000000 ] - [ 0.0040240400000000, -0.0059546300000000, -0.0017417900000000 ] - [ 0.0002968300000000, -0.0004209900000000, 0.0000918200000000 ] - [ -0.0002285200000000, 0.0004636700000000, -0.0003549200000000 ] - [ -0.0121322800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0017268700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005800900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000444500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008737400000000, 0.0002866200000000, -0.0001021300000000 ] - [ -0.0001359100000000, -0.0003261700000000, 0.0001352800000000 ] - [ 0.0008737400000000, -0.0002866200000000, 0.0001021300000000 ] - [ -0.0001359100000000, 0.0003261700000000, -0.0001352800000000 ] - [ 0.0002968300000000, 0.0004209900000000, -0.0000918200000000 ] - [ -0.0002285200000000, -0.0004636700000000, 0.0003549200000000 ] - [ 0.0046820300000000, -0.0014173300000000, 0.0028672800000000 ] - [ 0.0040240400000000, 0.0059546300000000, 0.0017417900000000 ] - [ -0.0015855200000000, 0.0012411800000000, -0.0000254600000000 ] - [ 0.0013030000000000, -0.0004380400000000, -0.0001490500000000 ] - [ -0.0015855200000000, -0.0012411800000000, 0.0000254600000000 ] - [ 0.0013030000000000, 0.0004380400000000, 0.0001490500000000 ] - [ -0.0031373700000000, 0.0026118000000000, -0.0011500900000000 ] - [ 0.0015535100000000, -0.0004917400000000, 0.0005526000000000 ] - [ -0.0003773100000000, 0.0000338100000000, 0.0002551000000000 ] - [ 0.0003901800000000, 0.0000238400000000, 0.0001333000000000 ] - [ 0.0008445700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008362700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003144600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003154500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002815600000000, -0.0017489300000000, -0.0011486200000000 ] - [ -0.0003031300000000, 0.0007803100000000, -0.0022466000000000 ] - [ 0.0004040400000000, -0.0004002700000000, -0.0021050600000000 ] - [ 0.0003804900000000, -0.0009729900000000, -0.0018130400000000 ] - [ -0.0037981600000000, 0.0039826200000000, 0.0023484600000000 ] - [ -0.0040980900000000, 0.0055820800000000, 0.0006026500000000 ] - [ -0.0025708300000000, 0.0051970400000000, -0.0000052800000000 ] - [ -0.0025875200000000, 0.0048703500000000, 0.0000608600000000 ] - [ 0.0008125000000000, -0.0009381800000000, 0.0025913900000000 ] - [ -0.0012223400000000, 0.0010828600000000, 0.0019499700000000 ] - [ -0.0003339800000000, 0.0007048100000000, 0.0018956200000000 ] - [ -0.0004901600000000, 0.0007098300000000, 0.0019363500000000 ] - [ 0.0004040400000000, 0.0004002700000000, 0.0021050600000000 ] - [ 0.0003804900000000, 0.0009729900000000, 0.0018130400000000 ] - [ 0.0002815600000000, 0.0017489300000000, 0.0011486200000000 ] - [ -0.0003031300000000, -0.0007803100000000, 0.0022466000000000 ] - [ 0.0022728200000000, 0.0050072100000000, 0.0000379200000000 ] - [ 0.0029481400000000, 0.0050140000000000, -0.0001099400000000 ] - [ 0.0009523600000000, 0.0052547400000000, 0.0002146600000000 ] - [ 0.0042856800000000, 0.0048651400000000, -0.0000363300000000 ] - [ 0.0008125000000000, 0.0009381800000000, -0.0025913900000000 ] - [ -0.0012223400000000, -0.0010828600000000, -0.0019499700000000 ] - [ -0.0003339800000000, -0.0007048100000000, -0.0018956200000000 ] - [ -0.0004901600000000, -0.0007098300000000, -0.0019363500000000 ] - [ 0.0011091600000000, -0.0011680900000000, 0.0019209200000000 ] - [ 0.0000230900000000, -0.0005590500000000, 0.0018466900000000 ] - [ 0.0006314000000000, -0.0007827400000000, 0.0020375700000000 ] - [ 0.0002094700000000, -0.0006966200000000, 0.0017863000000000 ] - [ -0.0010672600000000, 0.0050246500000000, 0.0005132300000000 ] - [ -0.0033557500000000, 0.0048802500000000, -0.0003133400000000 ] - [ -0.0023817900000000, 0.0049588600000000, -0.0000147800000000 ] - [ -0.0027545200000000, 0.0050732300000000, -0.0000792800000000 ] - [ -0.0014068800000000, 0.0009026800000000, -0.0017161200000000 ] - [ 0.0003128200000000, 0.0026259500000000, -0.0006886500000000 ] - [ -0.0005256700000000, 0.0008572800000000, -0.0019140600000000 ] - [ -0.0003311000000000, 0.0006209500000000, -0.0018995700000000 ] - [ 0.0009523600000000, -0.0052547400000000, -0.0002146600000000 ] - [ 0.0042856800000000, -0.0048651400000000, 0.0000363300000000 ] - [ 0.0022728200000000, -0.0050072100000000, -0.0000379200000000 ] - [ 0.0029481400000000, -0.0050140000000000, 0.0001099400000000 ] - [ -0.0037981600000000, -0.0039826200000000, -0.0023484600000000 ] - [ -0.0040980900000000, -0.0055820800000000, -0.0006026500000000 ] - [ -0.0025708300000000, -0.0051970400000000, 0.0000052800000000 ] - [ -0.0025875200000000, -0.0048703500000000, -0.0000608600000000 ] - [ 0.0006314000000000, 0.0007827400000000, -0.0020375700000000 ] - [ 0.0002094700000000, 0.0006966200000000, -0.0017863000000000 ] - [ 0.0011091600000000, 0.0011680900000000, -0.0019209200000000 ] - [ 0.0000230900000000, 0.0005590500000000, -0.0018466900000000 ] - [ -0.0014068800000000, -0.0009026800000000, 0.0017161200000000 ] - [ 0.0003128200000000, -0.0026259500000000, 0.0006886500000000 ] - [ -0.0005256700000000, -0.0008572800000000, 0.0019140600000000 ] - [ -0.0003311000000000, -0.0006209500000000, 0.0018995700000000 ] - [ -0.0010672600000000, -0.0050246500000000, -0.0005132300000000 ] - [ -0.0033557500000000, -0.0048802500000000, 0.0003133400000000 ] - [ -0.0023817900000000, -0.0049588600000000, 0.0000147800000000 ] - [ -0.0027545200000000, -0.0050732300000000, 0.0000792800000000 ] - [ 0.0027343900000000, -0.0055130100000000, 0.0001502300000000 ] - [ 0.0020516700000000, -0.0047202700000000, 0.0000305100000000 ] - [ 0.0027469100000000, -0.0049599500000000, -0.0001235800000000 ] - [ 0.0024015300000000, -0.0050788400000000, 0.0000336400000000 ] - [ 0.0027469100000000, 0.0049599500000000, 0.0001235800000000 ] - [ 0.0024015300000000, 0.0050788400000000, -0.0000336400000000 ] - [ 0.0027343900000000, 0.0055130100000000, -0.0001502300000000 ] - [ 0.0020516700000000, 0.0047202700000000, -0.0000305100000000 ]- atom: 9 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003824900000000, 0.0000382600000000, -0.0000803400000000 ] - [ -0.0003879300000000, 0.0000264900000000, -0.0002025400000000 ] - [ 0.0031343700000000, 0.0026037800000000, -0.0014783400000000 ] - [ -0.0015511200000000, -0.0004861500000000, 0.0002152200000000 ] - [ -0.0047075900000000, -0.0014247900000000, 0.0025484500000000 ] - [ -0.0040283300000000, 0.0059064100000000, 0.0013861500000000 ] - [ -0.0002929300000000, 0.0004267200000000, -0.0004278000000000 ] - [ 0.0002312200000000, -0.0004628000000000, 0.0000201000000000 ] - [ 0.0110085500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0023575300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000450900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005827000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002384200000000, -0.0002864000000000, 0.0001033200000000 ] - [ 0.0007682800000000, 0.0003279900000000, -0.0001344200000000 ] - [ -0.0002384200000000, 0.0002864000000000, -0.0001033200000000 ] - [ 0.0007682800000000, -0.0003279900000000, 0.0001344200000000 ] - [ -0.0002929300000000, -0.0004267200000000, 0.0004278000000000 ] - [ 0.0002312200000000, 0.0004628000000000, -0.0000201000000000 ] - [ -0.0047075900000000, 0.0014247900000000, -0.0025484500000000 ] - [ -0.0040283300000000, -0.0059064100000000, -0.0013861500000000 ] - [ 0.0022335800000000, -0.0012458400000000, 0.0000270000000000 ] - [ -0.0006723400000000, 0.0004360300000000, 0.0001489900000000 ] - [ 0.0022335800000000, 0.0012458400000000, -0.0000270000000000 ] - [ -0.0006723400000000, -0.0004360300000000, -0.0001489900000000 ] - [ 0.0031343700000000, -0.0026037800000000, 0.0014783400000000 ] - [ -0.0015511200000000, 0.0004861500000000, -0.0002152200000000 ] - [ 0.0003824900000000, -0.0000382600000000, 0.0000803400000000 ] - [ -0.0003879300000000, -0.0000264900000000, 0.0002025400000000 ] - [ -0.0014566200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0014639400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003111200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003116800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005590100000000, 0.0003270300000000, -0.0026865700000000 ] - [ 0.0011490400000000, -0.0022032100000000, -0.0015844600000000 ] - [ 0.0004377900000000, -0.0010252800000000, -0.0017276900000000 ] - [ 0.0004636000000000, -0.0004490200000000, -0.0020217100000000 ] - [ -0.0013740400000000, 0.0060158900000000, -0.0022821600000000 ] - [ -0.0010338900000000, 0.0044447100000000, -0.0005113500000000 ] - [ -0.0025612200000000, 0.0048235400000000, 0.0000944900000000 ] - [ -0.0025463800000000, 0.0051513600000000, 0.0000292800000000 ] - [ -0.0016593200000000, 0.0023579400000000, 0.0012713800000000 ] - [ 0.0003855500000000, 0.0003466000000000, 0.0018832900000000 ] - [ -0.0004982900000000, 0.0007207900000000, 0.0019422900000000 ] - [ -0.0003425100000000, 0.0007102900000000, 0.0019015900000000 ] - [ 0.0004377900000000, 0.0010252800000000, 0.0017276900000000 ] - [ 0.0004636000000000, 0.0004490200000000, 0.0020217100000000 ] - [ 0.0005590100000000, -0.0003270300000000, 0.0026865700000000 ] - [ 0.0011490400000000, 0.0022032100000000, 0.0015844600000000 ] - [ 0.0028649400000000, 0.0050181300000000, -0.0001247900000000 ] - [ 0.0021920700000000, 0.0050041700000000, 0.0000201500000000 ] - [ 0.0041882300000000, 0.0047685100000000, -0.0003006200000000 ] - [ 0.0008979900000000, 0.0052001600000000, -0.0000578000000000 ] - [ -0.0016593200000000, -0.0023579400000000, -0.0012713800000000 ] - [ 0.0003855500000000, -0.0003466000000000, -0.0018832900000000 ] - [ -0.0004982900000000, -0.0007207900000000, -0.0019422900000000 ] - [ -0.0003425100000000, -0.0007102900000000, -0.0019015900000000 ] - [ -0.0002656400000000, -0.0002659300000000, 0.0019163000000000 ] - [ 0.0008198900000000, -0.0008697500000000, 0.0019846700000000 ] - [ 0.0002115000000000, -0.0006423800000000, 0.0017974200000000 ] - [ 0.0006294300000000, -0.0007271800000000, 0.0020525000000000 ] - [ -0.0040595100000000, 0.0049961300000000, -0.0006017500000000 ] - [ -0.0017730800000000, 0.0051443800000000, 0.0002284900000000 ] - [ -0.0027516500000000, 0.0050656400000000, -0.0000740100000000 ] - [ -0.0023818400000000, 0.0049498100000000, -0.0000119800000000 ] - [ 0.0005765200000000, 0.0005243400000000, -0.0021208700000000 ] - [ -0.0010412400000000, -0.0012151300000000, -0.0030613500000000 ] - [ -0.0003109400000000, 0.0005677000000000, -0.0019195400000000 ] - [ -0.0005057400000000, 0.0008039700000000, -0.0019353500000000 ] - [ 0.0041882300000000, -0.0047685100000000, 0.0003006200000000 ] - [ 0.0008979900000000, -0.0052001600000000, 0.0000578000000000 ] - [ 0.0028649400000000, -0.0050181300000000, 0.0001247900000000 ] - [ 0.0021920700000000, -0.0050041700000000, -0.0000201500000000 ] - [ -0.0013740400000000, -0.0060158900000000, 0.0022821600000000 ] - [ -0.0010338900000000, -0.0044447100000000, 0.0005113500000000 ] - [ -0.0025612200000000, -0.0048235400000000, -0.0000944900000000 ] - [ -0.0025463800000000, -0.0051513600000000, -0.0000292800000000 ] - [ 0.0002115000000000, 0.0006423800000000, -0.0017974200000000 ] - [ 0.0006294300000000, 0.0007271800000000, -0.0020525000000000 ] - [ -0.0002656400000000, 0.0002659300000000, -0.0019163000000000 ] - [ 0.0008198900000000, 0.0008697500000000, -0.0019846700000000 ] - [ 0.0005765200000000, -0.0005243400000000, 0.0021208700000000 ] - [ -0.0010412400000000, 0.0012151300000000, 0.0030613500000000 ] - [ -0.0003109400000000, -0.0005677000000000, 0.0019195400000000 ] - [ -0.0005057400000000, -0.0008039700000000, 0.0019353500000000 ] - [ -0.0040595100000000, -0.0049961300000000, 0.0006017500000000 ] - [ -0.0017730800000000, -0.0051443800000000, -0.0002284900000000 ] - [ -0.0027516500000000, -0.0050656400000000, 0.0000740100000000 ] - [ -0.0023818400000000, -0.0049498100000000, 0.0000119800000000 ] - [ 0.0023970000000000, -0.0045150500000000, -0.0002335700000000 ] - [ 0.0030829500000000, -0.0053024200000000, -0.0001159800000000 ] - [ 0.0023939700000000, -0.0050636400000000, 0.0000348300000000 ] - [ 0.0027445700000000, -0.0049452200000000, -0.0001259400000000 ] - [ 0.0023939700000000, 0.0050636400000000, -0.0000348300000000 ] - [ 0.0027445700000000, 0.0049452200000000, 0.0001259400000000 ] - [ 0.0023970000000000, 0.0045150500000000, 0.0002335700000000 ] - [ 0.0030829500000000, 0.0053024200000000, 0.0001159800000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002911000000000, 0.0013283000000000, 0.0001105600000000 ] - [ -0.0000546700000000, 0.0006787800000000, -0.0001899300000000 ] - [ -0.0004949200000000, -0.0002620200000000, -0.0012966100000000 ] - [ 0.0001217300000000, -0.0006352900000000, -0.0002031700000000 ] - [ 0.0037354500000000, -0.0002879200000000, -0.0028723400000000 ] - [ -0.0074721700000000, -0.0010156700000000, -0.0038961700000000 ] - [ -0.0004886700000000, 0.0009884000000000, -0.0001726600000000 ] - [ 0.0001680100000000, 0.0013776900000000, -0.0001256900000000 ] - [ -0.0003923800000000, -0.0118744200000000, -0.0008462100000000 ] - [ -0.0003124500000000, -0.0015420700000000, 0.0001470600000000 ] - [ -0.0003136200000000, 0.0011614000000000, -0.0000793400000000 ] - [ -0.0003137500000000, 0.0007604100000000, -0.0000842800000000 ] - [ 0.0006006000000000, 0.0001592100000000, -0.0001008100000000 ] - [ -0.0000127400000000, 0.0003936700000000, -0.0001057100000000 ] - [ 0.0000291300000000, 0.0001555900000000, -0.0001008200000000 ] - [ 0.0006433000000000, 0.0003897100000000, -0.0001051500000000 ] - [ 0.0004883000000000, 0.0009844500000000, 0.0001626100000000 ] - [ -0.0001658800000000, 0.0013717900000000, 0.0002129500000000 ] - [ -0.0037392100000000, -0.0002918600000000, -0.0025405800000000 ] - [ 0.0075304700000000, -0.0010622500000000, -0.0036133300000000 ] - [ 0.0015515400000000, 0.0024878100000000, -0.0002226700000000 ] - [ -0.0001208500000000, 0.0004465300000000, 0.0000569000000000 ] - [ -0.0009355600000000, 0.0024997700000000, -0.0002237200000000 ] - [ 0.0007518400000000, 0.0004449400000000, 0.0000568400000000 ] - [ 0.0004787400000000, -0.0002299600000000, -0.0009632800000000 ] - [ -0.0001209200000000, -0.0006349400000000, 0.0001356200000000 ] - [ -0.0002921100000000, 0.0013260500000000, 0.0004515400000000 ] - [ 0.0000564500000000, 0.0006744100000000, 0.0001491600000000 ] - [ -0.0003060000000000, -0.0014178600000000, -0.0007752100000000 ] - [ -0.0003177500000000, -0.0014180000000000, -0.0011868900000000 ] - [ -0.0003139200000000, 0.0007676300000000, 0.0001240700000000 ] - [ -0.0003131100000000, 0.0007678200000000, 0.0001214000000000 ] - [ -0.0001061400000000, -0.0009486100000000, -0.0012663600000000 ] - [ 0.0014008700000000, -0.0012794500000000, -0.0010844700000000 ] - [ 0.0008391800000000, -0.0012296600000000, -0.0019723500000000 ] - [ 0.0002882800000000, -0.0013525600000000, -0.0017718300000000 ] - [ -0.0036856700000000, 0.0053364800000000, 0.0022169000000000 ] - [ -0.0008117000000000, 0.0055595600000000, -0.0002991300000000 ] - [ -0.0023552200000000, 0.0042325300000000, 0.0001040600000000 ] - [ -0.0027972200000000, 0.0045787400000000, 0.0001735500000000 ] - [ -0.0010052700000000, 0.0013220200000000, 0.0026657800000000 ] - [ -0.0005150900000000, 0.0010762600000000, 0.0019376700000000 ] - [ -0.0002716200000000, 0.0001948700000000, 0.0020547800000000 ] - [ -0.0003490100000000, 0.0003625800000000, 0.0020354500000000 ] - [ -0.0000022300000000, 0.0001776700000000, 0.0018717200000000 ] - [ 0.0005445600000000, 0.0000541000000000, 0.0020728600000000 ] - [ 0.0009491600000000, 0.0004792800000000, 0.0025647600000000 ] - [ -0.0005695700000000, 0.0001354200000000, 0.0027624100000000 ] - [ 0.0024909600000000, 0.0046215900000000, -0.0000665700000000 ] - [ 0.0027658600000000, 0.0042454100000000, -0.0001903800000000 ] - [ 0.0036244800000000, 0.0053160100000000, -0.0000048700000000 ] - [ 0.0007355000000000, 0.0079167400000000, 0.0025867000000000 ] - [ 0.0001749400000000, -0.0000619400000000, -0.0011957000000000 ] - [ -0.0003161100000000, -0.0003317900000000, -0.0019040400000000 ] - [ -0.0005680200000000, -0.0012290600000000, -0.0017762300000000 ] - [ -0.0004899400000000, -0.0010566500000000, -0.0017992600000000 ] - [ 0.0004017800000000, -0.0007010000000000, 0.0025004000000000 ] - [ 0.0004154000000000, -0.0005061900000000, 0.0020773000000000 ] - [ 0.0005099300000000, -0.0013123300000000, 0.0015016700000000 ] - [ 0.0004795100000000, -0.0009575800000000, 0.0017777300000000 ] - [ -0.0023579300000000, 0.0052208000000000, 0.0000415800000000 ] - [ -0.0024554400000000, 0.0052581100000000, 0.0000170000000000 ] - [ -0.0026859500000000, 0.0045724300000000, -0.0001717600000000 ] - [ -0.0026532600000000, 0.0047349500000000, -0.0001070800000000 ] - [ -0.0010231100000000, 0.0016905300000000, -0.0012318000000000 ] - [ 0.0002001200000000, 0.0025935200000000, -0.0005396800000000 ] - [ -0.0002575300000000, 0.0002285400000000, -0.0020922300000000 ] - [ -0.0002961400000000, 0.0001373200000000, -0.0021374300000000 ] - [ 0.0015050800000000, -0.0047057800000000, 0.0000797500000000 ] - [ 0.0044604200000000, -0.0022832700000000, 0.0026260000000000 ] - [ 0.0026596900000000, -0.0053975600000000, 0.0000316300000000 ] - [ 0.0023886600000000, -0.0057735900000000, -0.0000880900000000 ] - [ -0.0014863700000000, -0.0046512200000000, 0.0021444200000000 ] - [ -0.0043440000000000, -0.0044540800000000, -0.0003950400000000 ] - [ -0.0027924200000000, -0.0057842000000000, 0.0000048400000000 ] - [ -0.0023578200000000, -0.0054394800000000, 0.0000709000000000 ] - [ 0.0003320300000000, 0.0001141600000000, -0.0023267200000000 ] - [ 0.0003588100000000, 0.0004634600000000, -0.0020565900000000 ] - [ 0.0004359800000000, 0.0007158700000000, -0.0013349900000000 ] - [ 0.0004199400000000, 0.0009045600000000, -0.0017636700000000 ] - [ 0.0001818800000000, 0.0002695100000000, 0.0026056800000000 ] - [ -0.0010223100000000, 0.0012119600000000, 0.0033082700000000 ] - [ -0.0005756800000000, -0.0011800400000000, 0.0017501900000000 ] - [ -0.0005364500000000, -0.0012680800000000, 0.0017073400000000 ] - [ -0.0027847100000000, -0.0047935800000000, 0.0001366500000000 ] - [ -0.0026944700000000, -0.0047575500000000, 0.0001154700000000 ] - [ -0.0024467700000000, -0.0054492900000000, -0.0000843300000000 ] - [ -0.0024850100000000, -0.0052857800000000, -0.0000149900000000 ] - [ 0.0022140200000000, -0.0046392400000000, 0.0000374400000000 ] - [ 0.0026906000000000, -0.0046082100000000, -0.0001397800000000 ] - [ 0.0027121400000000, -0.0054243400000000, -0.0000607900000000 ] - [ 0.0024452500000000, -0.0053867100000000, 0.0000301900000000 ] - [ 0.0024225400000000, 0.0045965000000000, 0.0000281000000000 ] - [ 0.0026938300000000, 0.0046335900000000, 0.0001222600000000 ] - [ 0.0029323100000000, 0.0053886400000000, 0.0001321000000000 ] - [ 0.0024584700000000, 0.0054130300000000, -0.0000415000000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000300300000000, -0.0001413400000000, -0.0000609800000000 ] - [ 0.0000165200000000, -0.0000888900000000, -0.0001256800000000 ] - [ -0.0017184300000000, -0.0038944600000000, 0.0038817600000000 ] - [ -0.0000989900000000, -0.0000821400000000, 0.0000027100000000 ] - [ 0.0005728700000000, -0.0000559300000000, -0.0012711700000000 ] - [ 0.0000828500000000, -0.0038540000000000, -0.0045793500000000 ] - [ -0.0000125500000000, -0.0000748000000000, -0.0001715100000000 ] - [ 0.0000337900000000, -0.0000841000000000, -0.0002087900000000 ] - [ -0.0003550400000000, -0.0008469200000000, -0.0079850500000000 ] - [ -0.0003157600000000, 0.0001464700000000, -0.0001992400000000 ] - [ -0.0003139000000000, -0.0000763500000000, 0.0000145000000000 ] - [ -0.0003148400000000, -0.0000843000000000, 0.0000089200000000 ] - [ 0.0002127600000000, -0.0001016700000000, -0.0000087500000000 ] - [ 0.0004514900000000, -0.0001086900000000, 0.0002773600000000 ] - [ 0.0004171900000000, -0.0000987100000000, -0.0000081100000000 ] - [ 0.0001832500000000, -0.0001027500000000, 0.0002755800000000 ] - [ 0.0000153300000000, -0.0000779200000000, 0.0001621500000000 ] - [ -0.0000346300000000, -0.0000864800000000, 0.0001263500000000 ] - [ -0.0005534000000000, -0.0000603100000000, -0.0009108900000000 ] - [ -0.0001092000000000, -0.0038464700000000, -0.0042115300000000 ] - [ 0.0003422300000000, 0.0002286500000000, -0.0003239200000000 ] - [ 0.0004647100000000, -0.0000561500000000, -0.0000984500000000 ] - [ 0.0002901600000000, 0.0002185900000000, -0.0003188500000000 ] - [ 0.0001652600000000, -0.0000563700000000, -0.0000980600000000 ] - [ 0.0017289800000000, -0.0039506500000000, 0.0042466900000000 ] - [ 0.0000980300000000, -0.0000875200000000, 0.0003336400000000 ] - [ 0.0000298700000000, -0.0001452300000000, 0.0002729500000000 ] - [ -0.0000156000000000, -0.0000924300000000, 0.0002082100000000 ] - [ -0.0003259500000000, 0.0011868000000000, 0.0019717300000000 ] - [ -0.0003111700000000, 0.0007746800000000, 0.0019721500000000 ] - [ -0.0003158500000000, -0.0001214800000000, -0.0000007900000000 ] - [ -0.0003152200000000, -0.0001235900000000, -0.0000008800000000 ] - [ 0.0003957400000000, -0.0008489900000000, -0.0015632700000000 ] - [ 0.0002929900000000, -0.0000286300000000, -0.0015893500000000 ] - [ 0.0004190800000000, -0.0006984100000000, -0.0019410200000000 ] - [ 0.0004068100000000, -0.0006932500000000, -0.0019539200000000 ] - [ -0.0025923300000000, 0.0053539800000000, 0.0011229100000000 ] - [ -0.0029112200000000, 0.0051601700000000, 0.0007413900000000 ] - [ -0.0025231300000000, 0.0050010300000000, 0.0000380500000000 ] - [ -0.0025488000000000, 0.0050670400000000, 0.0000552500000000 ] - [ -0.0012394200000000, 0.0027667000000000, 0.0007966200000000 ] - [ -0.0004717300000000, 0.0007095800000000, 0.0017176900000000 ] - [ -0.0004330700000000, 0.0007683800000000, 0.0018852600000000 ] - [ -0.0004270100000000, 0.0007640300000000, 0.0018924800000000 ] - [ 0.0004192400000000, 0.0007312000000000, 0.0018890000000000 ] - [ 0.0004365100000000, 0.0007386500000000, 0.0018744400000000 ] - [ 0.0004377500000000, 0.0005783000000000, 0.0022619900000000 ] - [ 0.0005536100000000, 0.0014046400000000, 0.0022346200000000 ] - [ 0.0025482100000000, 0.0050612100000000, -0.0000312800000000 ] - [ 0.0025878400000000, 0.0050120500000000, -0.0000181800000000 ] - [ 0.0027493400000000, 0.0049418800000000, -0.0000216500000000 ] - [ 0.0019415100000000, 0.0062117800000000, 0.0020570000000000 ] - [ 0.0003508300000000, 0.0013318000000000, -0.0031162700000000 ] - [ -0.0003728200000000, -0.0007234200000000, -0.0021187500000000 ] - [ -0.0003989700000000, -0.0006610300000000, -0.0019484900000000 ] - [ -0.0004069600000000, -0.0006594700000000, -0.0019440100000000 ] - [ 0.0000965300000000, 0.0001176300000000, 0.0017533800000000 ] - [ 0.0004030700000000, -0.0007015200000000, 0.0019099600000000 ] - [ 0.0003978700000000, -0.0006669700000000, 0.0018736600000000 ] - [ 0.0004105200000000, -0.0006767800000000, 0.0019307200000000 ] - [ -0.0033877400000000, 0.0050159400000000, -0.0011439100000000 ] - [ -0.0026359500000000, 0.0049837500000000, -0.0000790900000000 ] - [ -0.0025598900000000, 0.0050884600000000, -0.0000663400000000 ] - [ -0.0025573500000000, 0.0050685000000000, -0.0000380000000000 ] - [ -0.0003367500000000, 0.0007472300000000, -0.0018056100000000 ] - [ -0.0000480300000000, 0.0024986400000000, 0.0007475700000000 ] - [ -0.0004301800000000, 0.0007503800000000, -0.0019029800000000 ] - [ -0.0004334200000000, 0.0007645300000000, -0.0018942100000000 ] - [ 0.0023778700000000, -0.0050865300000000, 0.0000682900000000 ] - [ 0.0032001200000000, -0.0038298700000000, 0.0021473100000000 ] - [ 0.0025729500000000, -0.0049669900000000, 0.0000510100000000 ] - [ 0.0025368800000000, -0.0050046900000000, 0.0000645400000000 ] - [ -0.0025627100000000, -0.0046607000000000, 0.0010147200000000 ] - [ -0.0022091100000000, -0.0048668400000000, 0.0006547900000000 ] - [ -0.0026010600000000, -0.0050261500000000, -0.0000456500000000 ] - [ -0.0025740600000000, -0.0049589200000000, -0.0000290800000000 ] - [ 0.0004462400000000, 0.0007656000000000, -0.0019629500000000 ] - [ 0.0004276800000000, 0.0007488600000000, -0.0019079700000000 ] - [ 0.0007399600000000, 0.0015397200000000, -0.0020908700000000 ] - [ 0.0004368200000000, 0.0007295900000000, -0.0019222900000000 ] - [ -0.0004973900000000, -0.0006814400000000, 0.0020191900000000 ] - [ -0.0007178400000000, 0.0010702000000000, 0.0045018300000000 ] - [ -0.0004153400000000, -0.0006822400000000, 0.0019264600000000 ] - [ -0.0004116600000000, -0.0006693800000000, 0.0019371300000000 ] - [ -0.0017432200000000, -0.0050185200000000, -0.0010589500000000 ] - [ -0.0024881800000000, -0.0050473100000000, 0.0000059400000000 ] - [ -0.0025687300000000, -0.0049362700000000, 0.0000190500000000 ] - [ -0.0025738300000000, -0.0049567700000000, 0.0000502300000000 ] - [ 0.0032329600000000, -0.0045526900000000, -0.0011008700000000 ] - [ 0.0025435600000000, -0.0050634500000000, -0.0000429800000000 ] - [ 0.0025452600000000, -0.0049319100000000, -0.0000740900000000 ] - [ 0.0026052800000000, -0.0049499100000000, -0.0000706200000000 ] - [ 0.0025867600000000, 0.0050965400000000, 0.0000126600000000 ] - [ 0.0025323900000000, 0.0050776800000000, 0.0000203200000000 ] - [ 0.0019008500000000, 0.0054686100000000, -0.0010076900000000 ] - [ 0.0025801600000000, 0.0049592800000000, 0.0000421800000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005108400000000, 0.0008954100000000, 0.0003298300000000 ] - [ -0.0002837500000000, -0.0004848200000000, -0.0003720400000000 ] - [ 0.0000793500000000, -0.0001341100000000, -0.0000784900000000 ] - [ -0.0001319300000000, 0.0002554400000000, -0.0001848300000000 ] - [ 0.0113773400000000, -0.0165421500000000, 0.0102897800000000 ] - [ -0.0012456500000000, -0.0002189200000000, -0.0005005200000000 ] - [ 0.0001252800000000, 0.0001567800000000, -0.0001928400000000 ] - [ -0.0001719100000000, 0.0001832300000000, -0.0001143800000000 ] - [ -0.0004535000000000, -0.0005240500000000, -0.0000190700000000 ] - [ -0.0010504900000000, 0.0009858100000000, -0.0001316800000000 ] - [ -0.0003381800000000, 0.0004237200000000, -0.0000009300000000 ] - [ -0.0003620700000000, -0.0001279300000000, -0.0000155400000000 ] - [ 0.0015606400000000, -0.0005925200000000, -0.0007852800000000 ] - [ -0.0004880600000000, -0.0000998800000000, -0.0000496200000000 ] - [ 0.0003987400000000, 0.0001508900000000, -0.0000168800000000 ] - [ 0.0002422500000000, 0.0000689000000000, -0.0000090100000000 ] - [ 0.0010822300000000, -0.0001304500000000, 0.0002634100000000 ] - [ -0.0009928600000000, 0.0000752400000000, 0.0006137000000000 ] - [ 0.0004034600000000, 0.0003152900000000, 0.0000781500000000 ] - [ -0.0003036000000000, -0.0000298800000000, 0.0000275700000000 ] - [ 0.0010245200000000, 0.0006012500000000, -0.0003628700000000 ] - [ -0.0006794100000000, -0.0006054600000000, -0.0000806800000000 ] - [ 0.0004053100000000, 0.0001209500000000, 0.0000095700000000 ] - [ 0.0002116900000000, 0.0001592700000000, 0.0000074200000000 ] - [ -0.0000924400000000, -0.0009252800000000, -0.0006646000000000 ] - [ -0.0007108800000000, 0.0006911200000000, 0.0009012000000000 ] - [ 0.0000122800000000, 0.0001897500000000, 0.0001240800000000 ] - [ -0.0000465000000000, 0.0000925300000000, 0.0002031700000000 ] - [ 0.0003683900000000, -0.0000173800000000, 0.0003259400000000 ] - [ -0.0007212600000000, -0.0000038500000000, 0.0000164600000000 ] - [ -0.0001084400000000, 0.0000887100000000, 0.0000211400000000 ] - [ -0.0005298900000000, 0.0000639000000000, 0.0000095500000000 ] - [ -0.0221911600000000, 0.0194727400000000, -0.0125932700000000 ] - [ 0.0007729300000000, -0.0007283900000000, -0.0020190600000000 ] - [ 0.0003960600000000, -0.0007754100000000, -0.0018792000000000 ] - [ 0.0004823300000000, -0.0007873400000000, -0.0019136100000000 ] - [ -0.0024821800000000, 0.0074680000000000, -0.0029594200000000 ] - [ -0.0019060300000000, 0.0051570000000000, -0.0001790400000000 ] - [ -0.0026620500000000, 0.0049112000000000, 0.0000785700000000 ] - [ -0.0024647300000000, 0.0049636800000000, 0.0000155900000000 ] - [ -0.0004953300000000, 0.0011408500000000, 0.0020426400000000 ] - [ -0.0001552700000000, 0.0005523900000000, 0.0017927000000000 ] - [ -0.0004390500000000, 0.0006210600000000, 0.0019875200000000 ] - [ -0.0003652700000000, 0.0006768800000000, 0.0018977700000000 ] - [ -0.0002092300000000, 0.0007638500000000, 0.0015563100000000 ] - [ 0.0007676500000000, 0.0008154800000000, 0.0020183400000000 ] - [ 0.0003248400000000, 0.0005862000000000, 0.0019542700000000 ] - [ 0.0004730600000000, 0.0006929900000000, 0.0019571500000000 ] - [ 0.0029139100000000, 0.0061550800000000, 0.0005155100000000 ] - [ 0.0035924000000000, 0.0042964000000000, -0.0002648000000000 ] - [ 0.0024552200000000, 0.0047333400000000, 0.0000316000000000 ] - [ 0.0026940100000000, 0.0050914000000000, -0.0000462800000000 ] - [ -0.0005401800000000, -0.0006394800000000, -0.0020543700000000 ] - [ -0.0003341000000000, -0.0008098000000000, -0.0017547200000000 ] - [ -0.0005396800000000, -0.0009298200000000, -0.0019310700000000 ] - [ -0.0003346700000000, -0.0005918600000000, -0.0019115300000000 ] - [ 0.0028203100000000, -0.0006123300000000, 0.0030515300000000 ] - [ 0.0027510500000000, -0.0010466700000000, 0.0007361600000000 ] - [ 0.0004337700000000, -0.0007752200000000, 0.0019002900000000 ] - [ 0.0004342400000000, -0.0007684200000000, 0.0018879100000000 ] - [ -0.0023995700000000, 0.0052087700000000, 0.0000794500000000 ] - [ -0.0026125400000000, 0.0050619700000000, 0.0000115600000000 ] - [ -0.0025497800000000, 0.0049493400000000, -0.0000437500000000 ] - [ -0.0025875800000000, 0.0049525400000000, -0.0000504200000000 ] - [ -0.0004372400000000, -0.0030907500000000, -0.0017147300000000 ] - [ -0.0002450500000000, 0.0008428500000000, -0.0017578000000000 ] - [ -0.0004549100000000, 0.0006516500000000, -0.0019478400000000 ] - [ -0.0003325400000000, 0.0005903800000000, -0.0019289600000000 ] - [ 0.0064707800000000, -0.0078599000000000, 0.0047485700000000 ] - [ 0.0036629100000000, -0.0042958300000000, 0.0004474700000000 ] - [ 0.0024947200000000, -0.0050375400000000, 0.0000158700000000 ] - [ 0.0026223400000000, -0.0051313100000000, 0.0000328200000000 ] - [ -0.0028174100000000, -0.0050626400000000, -0.0000485000000000 ] - [ -0.0023024100000000, -0.0051493800000000, 0.0000506400000000 ] - [ -0.0029324600000000, -0.0055479700000000, -0.0002949200000000 ] - [ -0.0020985600000000, -0.0049003800000000, 0.0000311100000000 ] - [ 0.0006468400000000, -0.0000147100000000, -0.0032824000000000 ] - [ 0.0006469300000000, 0.0009877000000000, -0.0019295700000000 ] - [ 0.0004133400000000, 0.0007225800000000, -0.0019269500000000 ] - [ 0.0004141700000000, 0.0006029500000000, -0.0019513100000000 ] - [ -0.0005643000000000, -0.0008341600000000, 0.0019357800000000 ] - [ -0.0003071000000000, -0.0006356300000000, 0.0018972100000000 ] - [ -0.0005642000000000, -0.0007409300000000, 0.0019148200000000 ] - [ -0.0003068300000000, -0.0008210300000000, 0.0017825100000000 ] - [ -0.0025234100000000, -0.0050016800000000, 0.0000294900000000 ] - [ -0.0025361700000000, -0.0051068000000000, -0.0000148100000000 ] - [ -0.0023813600000000, -0.0052191700000000, -0.0001538700000000 ] - [ -0.0025676400000000, -0.0047855000000000, 0.0001510800000000 ] - [ 0.0023292300000000, -0.0047147500000000, 0.0004495300000000 ] - [ 0.0031228500000000, -0.0049971900000000, -0.0003213500000000 ] - [ 0.0025043400000000, -0.0050845600000000, -0.0000111500000000 ] - [ 0.0026072400000000, -0.0050568900000000, -0.0000443300000000 ] - [ 0.0023254700000000, 0.0047888400000000, 0.0001052800000000 ] - [ 0.0028320100000000, 0.0050453100000000, 0.0001002200000000 ] - [ 0.0024585300000000, 0.0050133100000000, -0.0000009500000000 ] - [ 0.0026850200000000, 0.0049551300000000, 0.0000810300000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005095700000000, -0.0008823500000000, -0.0006565200000000 ] - [ 0.0002805100000000, 0.0004870900000000, 0.0000409400000000 ] - [ -0.0000752600000000, 0.0001409300000000, -0.0002513800000000 ] - [ 0.0001313500000000, -0.0002497300000000, -0.0001439600000000 ] - [ -0.0111622400000000, 0.0166109400000000, -0.0106688300000000 ] - [ 0.0012406100000000, 0.0002189900000000, 0.0001682500000000 ] - [ -0.0001221100000000, -0.0001496900000000, -0.0001365800000000 ] - [ 0.0001721700000000, -0.0001768100000000, -0.0002140200000000 ] - [ -0.0001725800000000, 0.0005245800000000, 0.0000197200000000 ] - [ 0.0004097900000000, -0.0009843800000000, 0.0001283200000000 ] - [ -0.0002957300000000, -0.0004190100000000, 0.0000006500000000 ] - [ -0.0002719300000000, 0.0001280100000000, 0.0000152600000000 ] - [ -0.0009176000000000, 0.0005860500000000, 0.0008059100000000 ] - [ 0.0011159300000000, 0.0000970700000000, 0.0000495300000000 ] - [ 0.0002360100000000, -0.0001486300000000, 0.0000166600000000 ] - [ 0.0003918300000000, -0.0000673700000000, 0.0000088100000000 ] - [ -0.0010740600000000, 0.0001174900000000, 0.0000659000000000 ] - [ 0.0009831800000000, -0.0000780400000000, -0.0002803700000000 ] - [ -0.0004030700000000, -0.0003143300000000, 0.0002504800000000 ] - [ 0.0003019200000000, 0.0000262900000000, 0.0003007500000000 ] - [ -0.0003292100000000, -0.0006224700000000, 0.0003081200000000 ] - [ 0.0013081100000000, 0.0006043200000000, 0.0000819900000000 ] - [ 0.0002296100000000, -0.0001182900000000, -0.0000088100000000 ] - [ 0.0004211400000000, -0.0001575000000000, -0.0000065200000000 ] - [ 0.0000995900000000, 0.0009135500000000, 0.0009923400000000 ] - [ 0.0007014200000000, -0.0007036700000000, -0.0005741500000000 ] - [ -0.0000133200000000, -0.0001912800000000, 0.0002047700000000 ] - [ 0.0000441400000000, -0.0000951300000000, 0.0001266900000000 ] - [ -0.0009988800000000, 0.0000186800000000, -0.0003231000000000 ] - [ 0.0000866500000000, 0.0000019200000000, -0.0000166700000000 ] - [ -0.0005210200000000, -0.0000858100000000, -0.0000212700000000 ] - [ -0.0001058500000000, -0.0000620700000000, -0.0000096400000000 ] - [ 0.0227495200000000, -0.0208841700000000, 0.0088173800000000 ] - [ 0.0000667100000000, -0.0006840400000000, -0.0018204400000000 ] - [ 0.0004410900000000, -0.0006397500000000, -0.0019571600000000 ] - [ 0.0003546300000000, -0.0006281300000000, -0.0019233500000000 ] - [ -0.0026868100000000, 0.0025449300000000, 0.0030505400000000 ] - [ -0.0032226800000000, 0.0048682000000000, 0.0002535600000000 ] - [ -0.0024726600000000, 0.0051121800000000, -0.0000003800000000 ] - [ -0.0026684400000000, 0.0050597700000000, 0.0000615600000000 ] - [ -0.0003432100000000, 0.0002797300000000, 0.0017955400000000 ] - [ -0.0006790700000000, 0.0008616400000000, 0.0020456200000000 ] - [ -0.0003980600000000, 0.0007945400000000, 0.0018484900000000 ] - [ -0.0004706700000000, 0.0007379100000000, 0.0019402700000000 ] - [ 0.0010399100000000, 0.0006545400000000, 0.0022820400000000 ] - [ 0.0000729300000000, 0.0006011200000000, 0.0018186400000000 ] - [ 0.0005129600000000, 0.0008304900000000, 0.0018815200000000 ] - [ 0.0003623200000000, 0.0007198200000000, 0.0018811000000000 ] - [ 0.0022087000000000, 0.0038546100000000, -0.0005975100000000 ] - [ 0.0015489600000000, 0.0057227600000000, 0.0001886500000000 ] - [ 0.0026761400000000, 0.0052901400000000, -0.0001042100000000 ] - [ 0.0024395500000000, 0.0049325400000000, -0.0000311900000000 ] - [ -0.0002976700000000, -0.0007742400000000, -0.0017828000000000 ] - [ -0.0005007000000000, -0.0006059400000000, -0.0020826700000000 ] - [ -0.0002975600000000, -0.0004884500000000, -0.0019044800000000 ] - [ -0.0005020700000000, -0.0008243900000000, -0.0019232700000000 ] - [ -0.0019159100000000, -0.0008070600000000, 0.0008119900000000 ] - [ -0.0019855100000000, -0.0003617600000000, 0.0031264200000000 ] - [ 0.0004030800000000, -0.0006422800000000, 0.0019359600000000 ] - [ 0.0004034200000000, -0.0006490400000000, 0.0019484000000000 ] - [ -0.0027328400000000, 0.0048179600000000, -0.0001569900000000 ] - [ -0.0025176100000000, 0.0049613200000000, -0.0000879900000000 ] - [ -0.0025812000000000, 0.0050734100000000, -0.0000332800000000 ] - [ -0.0025448500000000, 0.0050700000000000, -0.0000270600000000 ] - [ -0.0003812800000000, 0.0044947400000000, -0.0021147600000000 ] - [ -0.0005903100000000, 0.0005725700000000, -0.0020808300000000 ] - [ -0.0003795200000000, 0.0007598100000000, -0.0018913400000000 ] - [ -0.0005038400000000, 0.0008209000000000, -0.0019092100000000 ] - [ -0.0013572100000000, -0.0021495600000000, -0.0047119800000000 ] - [ 0.0014834400000000, -0.0057206800000000, -0.0003643500000000 ] - [ 0.0026408900000000, -0.0049869100000000, 0.0000626400000000 ] - [ 0.0025124200000000, -0.0048949600000000, 0.0000448900000000 ] - [ -0.0023123700000000, -0.0049636600000000, -0.0000254000000000 ] - [ -0.0028311400000000, -0.0048764600000000, -0.0001277100000000 ] - [ -0.0022033700000000, -0.0044799900000000, 0.0002143000000000 ] - [ -0.0030293900000000, -0.0051223300000000, -0.0001063700000000 ] - [ 0.0001930400000000, 0.0014198900000000, -0.0005714800000000 ] - [ 0.0001932400000000, 0.0004332500000000, -0.0019092100000000 ] - [ 0.0004226100000000, 0.0006890400000000, -0.0019114200000000 ] - [ 0.0004236200000000, 0.0008085700000000, -0.0018893700000000 ] - [ -0.0002737200000000, -0.0005866000000000, 0.0018995800000000 ] - [ -0.0005292000000000, -0.0007786000000000, 0.0019418900000000 ] - [ -0.0002727000000000, -0.0006733300000000, 0.0019246600000000 ] - [ -0.0005286800000000, -0.0005956500000000, 0.0020527500000000 ] - [ -0.0026106000000000, -0.0050220300000000, 0.0000485500000000 ] - [ -0.0025951100000000, -0.0049184300000000, 0.0000910300000000 ] - [ -0.0027484900000000, -0.0048069400000000, 0.0002262400000000 ] - [ -0.0025619100000000, -0.0052364500000000, -0.0000766900000000 ] - [ 0.0027959500000000, -0.0053064800000000, -0.0005229600000000 ] - [ 0.0020124500000000, -0.0050247300000000, 0.0002462600000000 ] - [ 0.0026253000000000, -0.0049426200000000, -0.0000636400000000 ] - [ 0.0025242100000000, -0.0049675200000000, -0.0000323800000000 ] - [ 0.0028134000000000, 0.0052282400000000, -0.0000226100000000 ] - [ 0.0023007100000000, 0.0049810500000000, -0.0000242900000000 ] - [ 0.0026744400000000, 0.0050096200000000, 0.0000781200000000 ] - [ 0.0024491900000000, 0.0050686100000000, -0.0000031100000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0006695200000000, -0.0003688800000000, 0.0000279500000000 ] - [ -0.0005051400000000, -0.0001269900000000, -0.0001616900000000 ] - [ -0.0003334400000000, -0.0005326500000000, -0.0000160600000000 ] - [ 0.0003854900000000, -0.0003697000000000, -0.0002689200000000 ] - [ -0.0188918500000000, 0.0592334500000000, -0.0375937200000000 ] - [ 0.0003872800000000, 0.0006329000000000, -0.0001846900000000 ] - [ 0.0000914400000000, -0.0006883900000000, -0.0001637200000000 ] - [ 0.0000811300000000, -0.0004515700000000, -0.0001436500000000 ] - [ -0.0013483700000000, -0.0002410300000000, -0.0001359600000000 ] - [ 0.0011885800000000, -0.0005691300000000, 0.0006932800000000 ] - [ 0.0000049100000000, -0.0005296600000000, 0.0000165700000000 ] - [ -0.0005689600000000, -0.0006501000000000, 0.0000258200000000 ] - [ -0.0013363900000000, 0.0006161200000000, 0.0020385900000000 ] - [ 0.0006729300000000, 0.0003678300000000, -0.0000042000000000 ] - [ 0.0003000800000000, -0.0005220000000000, 0.0000576800000000 ] - [ 0.0003105400000000, -0.0003424100000000, 0.0000505100000000 ] - [ -0.0004617600000000, -0.0013288200000000, -0.0009748200000000 ] - [ 0.0003736300000000, 0.0000303700000000, -0.0000839900000000 ] - [ -0.0002768800000000, -0.0009906600000000, 0.0004759700000000 ] - [ 0.0000329700000000, -0.0002069300000000, 0.0003594100000000 ] - [ 0.0022228000000000, 0.0018897700000000, -0.0017761600000000 ] - [ 0.0004994900000000, 0.0009838200000000, -0.0000336700000000 ] - [ 0.0002162100000000, -0.0005645500000000, -0.0000453500000000 ] - [ 0.0004510800000000, -0.0004737500000000, -0.0000319400000000 ] - [ -0.0004321700000000, 0.0018842900000000, 0.0001017000000000 ] - [ 0.0001935800000000, 0.0012267600000000, 0.0000171300000000 ] - [ 0.0001171700000000, -0.0005808800000000, 0.0002202600000000 ] - [ 0.0000323600000000, -0.0005247500000000, 0.0001258900000000 ] - [ -0.0007584700000000, 0.0000102200000000, -0.0008311100000000 ] - [ -0.0001474800000000, 0.0002001500000000, -0.0000136500000000 ] - [ -0.0003766200000000, -0.0005936600000000, -0.0000455700000000 ] - [ -0.0002949200000000, -0.0002549600000000, -0.0000353500000000 ] - [ 0.0210660200000000, -0.0760677100000000, 0.0453707700000000 ] - [ 0.0003963900000000, -0.0009877500000000, -0.0017213500000000 ] - [ 0.0003508200000000, -0.0004009800000000, -0.0020311500000000 ] - [ 0.0003382000000000, -0.0004810800000000, -0.0019833700000000 ] - [ 0.0018016300000000, 0.0085347400000000, -0.0069841900000000 ] - [ -0.0029640600000000, 0.0045729700000000, 0.0002164700000000 ] - [ -0.0025649700000000, 0.0053201600000000, -0.0000071800000000 ] - [ -0.0025127900000000, 0.0052752200000000, -0.0000066900000000 ] - [ 0.0000133000000000, 0.0002892000000000, 0.0023616100000000 ] - [ -0.0005724100000000, 0.0003134200000000, 0.0022793000000000 ] - [ -0.0005047000000000, 0.0009785300000000, 0.0018181000000000 ] - [ -0.0004489700000000, 0.0009290600000000, 0.0018127000000000 ] - [ 0.0003644200000000, 0.0009264600000000, 0.0022446500000000 ] - [ 0.0003112800000000, 0.0005917400000000, 0.0019003400000000 ] - [ 0.0005406000000000, 0.0010719900000000, 0.0017656000000000 ] - [ 0.0004310000000000, 0.0008549900000000, 0.0018231900000000 ] - [ 0.0039989700000000, 0.0064145900000000, 0.0006897100000000 ] - [ 0.0021990100000000, 0.0052925700000000, 0.0000573700000000 ] - [ 0.0024559900000000, 0.0054653900000000, -0.0001350500000000 ] - [ 0.0026070400000000, 0.0052153400000000, -0.0000430800000000 ] - [ -0.0001970300000000, -0.0004351300000000, -0.0019892300000000 ] - [ -0.0005337300000000, -0.0006049200000000, -0.0021566000000000 ] - [ -0.0004848600000000, -0.0004371000000000, -0.0020735000000000 ] - [ -0.0003169100000000, -0.0006049100000000, -0.0019389400000000 ] - [ 0.0000699900000000, -0.0015360400000000, 0.0013909700000000 ] - [ 0.0005183700000000, -0.0015370500000000, 0.0019097100000000 ] - [ 0.0003588900000000, -0.0004636100000000, 0.0020121700000000 ] - [ 0.0003525300000000, -0.0004632600000000, 0.0020059900000000 ] - [ -0.0025673100000000, 0.0046139900000000, -0.0001043300000000 ] - [ -0.0024765500000000, 0.0040862000000000, -0.0000866500000000 ] - [ -0.0025857000000000, 0.0052254000000000, -0.0000208600000000 ] - [ -0.0025039800000000, 0.0052905400000000, 0.0000179800000000 ] - [ -0.0042478100000000, 0.0095958400000000, -0.0024230900000000 ] - [ -0.0002831300000000, 0.0003931600000000, -0.0019464500000000 ] - [ -0.0004716000000000, 0.0010047000000000, -0.0017986300000000 ] - [ -0.0005331400000000, 0.0009218800000000, -0.0018880300000000 ] - [ -0.0001722000000000, -0.0044853300000000, -0.0026091300000000 ] - [ 0.0020279300000000, -0.0056424200000000, -0.0000989000000000 ] - [ 0.0025725300000000, -0.0046966200000000, 0.0000868900000000 ] - [ 0.0025801200000000, -0.0047399600000000, 0.0000745900000000 ] - [ -0.0023444900000000, -0.0046246600000000, -0.0001387100000000 ] - [ -0.0027829100000000, -0.0047644800000000, -0.0001187300000000 ] - [ -0.0033228600000000, -0.0037635700000000, 0.0005696000000000 ] - [ -0.0027006400000000, -0.0051710900000000, -0.0000113000000000 ] - [ 0.0001416200000000, 0.0008790000000000, -0.0013760100000000 ] - [ 0.0011360300000000, 0.0008809300000000, -0.0023757200000000 ] - [ 0.0005207900000000, 0.0009319900000000, -0.0018709600000000 ] - [ 0.0004031600000000, 0.0009338100000000, -0.0018209000000000 ] - [ -0.0003850900000000, -0.0003761000000000, 0.0019345400000000 ] - [ -0.0003055600000000, -0.0006564600000000, 0.0018292400000000 ] - [ -0.0002942100000000, -0.0003743500000000, 0.0021064300000000 ] - [ -0.0004894400000000, -0.0006552500000000, 0.0020060900000000 ] - [ -0.0024112500000000, -0.0048724600000000, -0.0000116900000000 ] - [ -0.0028035800000000, -0.0047597700000000, 0.0002110900000000 ] - [ -0.0028929500000000, -0.0049508200000000, 0.0001488500000000 ] - [ -0.0023760800000000, -0.0049691200000000, 0.0000223300000000 ] - [ 0.0026745000000000, -0.0056614800000000, 0.0001808100000000 ] - [ 0.0024635900000000, -0.0053302000000000, 0.0000031300000000 ] - [ 0.0025861700000000, -0.0047244300000000, -0.0000884000000000 ] - [ 0.0025947200000000, -0.0048108900000000, -0.0000678300000000 ] - [ 0.0019936000000000, 0.0057668800000000, -0.0006559200000000 ] - [ 0.0027026500000000, 0.0050282800000000, 0.0000833200000000 ] - [ 0.0026023000000000, 0.0051863800000000, 0.0000058300000000 ] - [ 0.0023780300000000, 0.0050994600000000, -0.0000233400000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0006810300000000, 0.0003652400000000, -0.0003683000000000 ] - [ 0.0005089500000000, 0.0001262500000000, -0.0001732600000000 ] - [ 0.0003353900000000, 0.0005389300000000, -0.0003186200000000 ] - [ -0.0003825900000000, 0.0003745000000000, -0.0000659300000000 ] - [ 0.0179748600000000, -0.0572171000000000, 0.0353589800000000 ] - [ -0.0003833600000000, -0.0006281400000000, -0.0001486200000000 ] - [ -0.0000891700000000, 0.0006948500000000, -0.0001698700000000 ] - [ -0.0000801500000000, 0.0004552300000000, -0.0001905900000000 ] - [ 0.0007147100000000, 0.0002424000000000, 0.0001342300000000 ] - [ -0.0018184300000000, 0.0005738100000000, -0.0006868100000000 ] - [ -0.0006448800000000, 0.0005304700000000, -0.0000164500000000 ] - [ -0.0000629200000000, 0.0006534600000000, -0.0000260800000000 ] - [ 0.0019814000000000, -0.0006370000000000, -0.0020571000000000 ] - [ -0.0000360700000000, -0.0003700200000000, 0.0000054700000000 ] - [ 0.0003342600000000, 0.0005226000000000, -0.0000578800000000 ] - [ 0.0003251800000000, 0.0003428200000000, -0.0000510600000000 ] - [ 0.0004640000000000, 0.0013240700000000, 0.0013238900000000 ] - [ -0.0003735800000000, -0.0000372000000000, 0.0004161400000000 ] - [ 0.0002750600000000, 0.0009876900000000, -0.0001403600000000 ] - [ -0.0000340300000000, 0.0002052200000000, -0.0000253300000000 ] - [ -0.0015996100000000, -0.0019127600000000, 0.0017884000000000 ] - [ 0.0001345000000000, -0.0009880700000000, 0.0000337300000000 ] - [ 0.0004174700000000, 0.0005666800000000, 0.0000460200000000 ] - [ 0.0001840600000000, 0.0004752400000000, 0.0000327100000000 ] - [ 0.0004449100000000, -0.0018819600000000, 0.0002379500000000 ] - [ -0.0001964400000000, -0.0012276900000000, 0.0003175900000000 ] - [ -0.0001202100000000, 0.0005788100000000, 0.0001126900000000 ] - [ -0.0000337500000000, 0.0005203600000000, 0.0002084300000000 ] - [ 0.0001213300000000, -0.0000053100000000, 0.0008284600000000 ] - [ -0.0004857900000000, -0.0001993900000000, 0.0000138300000000 ] - [ -0.0002561600000000, 0.0005964300000000, 0.0000450000000000 ] - [ -0.0003391300000000, 0.0002546600000000, 0.0000351800000000 ] - [ -0.0193053900000000, 0.0725610700000000, -0.0472206500000000 ] - [ 0.0004439400000000, -0.0004401800000000, -0.0021047300000000 ] - [ 0.0004901100000000, -0.0010277400000000, -0.0017964700000000 ] - [ 0.0004998300000000, -0.0009464800000000, -0.0018445200000000 ] - [ -0.0068850800000000, 0.0015192400000000, 0.0069756300000000 ] - [ -0.0021594600000000, 0.0054539900000000, -0.0001459600000000 ] - [ -0.0025566700000000, 0.0047061700000000, 0.0000791100000000 ] - [ -0.0026113600000000, 0.0047528700000000, 0.0000782800000000 ] - [ -0.0008525500000000, 0.0011427000000000, 0.0014675800000000 ] - [ -0.0002670000000000, 0.0011094800000000, 0.0015529900000000 ] - [ -0.0003372700000000, 0.0004570500000000, 0.0020041500000000 ] - [ -0.0003892900000000, 0.0004973300000000, 0.0020179600000000 ] - [ 0.0004746200000000, 0.0005005600000000, 0.0015815500000000 ] - [ 0.0005289300000000, 0.0008358100000000, 0.0019272300000000 ] - [ 0.0003029400000000, 0.0003642500000000, 0.0020561100000000 ] - [ 0.0004070000000000, 0.0005696700000000, 0.0020070900000000 ] - [ 0.0011014300000000, 0.0035890300000000, -0.0007790700000000 ] - [ 0.0029192100000000, 0.0047407400000000, -0.0001265000000000 ] - [ 0.0026578600000000, 0.0045648900000000, 0.0000714900000000 ] - [ 0.0025179800000000, 0.0048116200000000, -0.0000291500000000 ] - [ -0.0006407600000000, -0.0009850100000000, -0.0018447000000000 ] - [ -0.0003060200000000, -0.0008242700000000, -0.0016735600000000 ] - [ -0.0003507500000000, -0.0009892300000000, -0.0017552100000000 ] - [ -0.0005244500000000, -0.0008249400000000, -0.0018871500000000 ] - [ 0.0007582000000000, 0.0001094300000000, 0.0024328300000000 ] - [ 0.0003280700000000, 0.0001098400000000, 0.0019161600000000 ] - [ 0.0004840400000000, -0.0009742800000000, 0.0018099500000000 ] - [ 0.0004876500000000, -0.0009639100000000, 0.0018247200000000 ] - [ -0.0025531400000000, 0.0054138300000000, 0.0000339700000000 ] - [ -0.0026501900000000, 0.0059442000000000, 0.0000153800000000 ] - [ -0.0025269600000000, 0.0048045900000000, -0.0000428100000000 ] - [ -0.0026206000000000, 0.0047355400000000, -0.0000909800000000 ] - [ 0.0033368600000000, -0.0080154500000000, -0.0013988200000000 ] - [ -0.0005550000000000, 0.0010341600000000, -0.0018822200000000 ] - [ -0.0003665900000000, 0.0004216700000000, -0.0020305600000000 ] - [ -0.0003064700000000, 0.0005043200000000, -0.0019392700000000 ] - [ 0.0053018800000000, -0.0055519900000000, 0.0026795000000000 ] - [ 0.0030945400000000, -0.0043873200000000, 0.0001704600000000 ] - [ 0.0025507100000000, -0.0053309400000000, -0.0000150900000000 ] - [ 0.0025436200000000, -0.0052881100000000, -0.0000024400000000 ] - [ -0.0027694100000000, -0.0054045000000000, 0.0000743000000000 ] - [ -0.0023422300000000, -0.0052650700000000, 0.0000474100000000 ] - [ -0.0017864300000000, -0.0063009300000000, -0.0006635600000000 ] - [ -0.0024234700000000, -0.0048546500000000, -0.0000593600000000 ] - [ 0.0006986900000000, 0.0005494000000000, -0.0024486500000000 ] - [ -0.0002964100000000, 0.0005527000000000, -0.0014516600000000 ] - [ 0.0003143700000000, 0.0004875500000000, -0.0019640800000000 ] - [ 0.0004374500000000, 0.0004913100000000, -0.0020102400000000 ] - [ -0.0004572200000000, -0.0010632300000000, 0.0018853500000000 ] - [ -0.0005330800000000, -0.0007711200000000, 0.0019996300000000 ] - [ -0.0005441400000000, -0.0010489400000000, 0.0017246400000000 ] - [ -0.0003494600000000, -0.0007708000000000, 0.0018214900000000 ] - [ -0.0027185200000000, -0.0051552700000000, 0.0000869100000000 ] - [ -0.0023200400000000, -0.0052678600000000, -0.0001395700000000 ] - [ -0.0022308600000000, -0.0050751900000000, -0.0000768100000000 ] - [ -0.0027430200000000, -0.0050532000000000, 0.0000474900000000 ] - [ 0.0024431900000000, -0.0043695700000000, -0.0002551700000000 ] - [ 0.0026620100000000, -0.0046977900000000, -0.0000752600000000 ] - [ 0.0025260500000000, -0.0053070000000000, 0.0000247800000000 ] - [ 0.0025299700000000, -0.0052152900000000, -0.0000050200000000 ] - [ 0.0031506400000000, 0.0042424200000000, 0.0007505800000000 ] - [ 0.0024154300000000, 0.0050025900000000, -0.0000146900000000 ] - [ 0.0025277900000000, 0.0048393500000000, 0.0000711600000000 ] - [ 0.0027455000000000, 0.0049258300000000, 0.0000956100000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0009442200000000, -0.0003652200000000, -0.0009098600000000 ] - [ 0.0008569400000000, 0.0005788400000000, -0.0001347100000000 ] - [ 0.0000448100000000, 0.0003038200000000, -0.0004096500000000 ] - [ 0.0000095300000000, 0.0000925800000000, -0.0002513200000000 ] - [ 0.0118662900000000, -0.0374763000000000, 0.0318751200000000 ] - [ 0.0004108800000000, -0.0002737600000000, 0.0004847200000000 ] - [ -0.0000736000000000, 0.0002754200000000, -0.0000999100000000 ] - [ 0.0000313800000000, 0.0001199700000000, -0.0001814200000000 ] - [ 0.0004477500000000, 0.0006534800000000, 0.0003482600000000 ] - [ -0.0006600200000000, 0.0008380500000000, 0.0003153200000000 ] - [ -0.0005124100000000, -0.0000484400000000, -0.0000280000000000 ] - [ -0.0002198400000000, 0.0001516800000000, -0.0000411400000000 ] - [ 0.0009808400000000, 0.0007332100000000, -0.0011471200000000 ] - [ 0.0003592100000000, 0.0000176000000000, -0.0002006900000000 ] - [ 0.0002989900000000, 0.0001434700000000, -0.0000335200000000 ] - [ 0.0003380000000000, 0.0001150100000000, -0.0000255500000000 ] - [ -0.0000765200000000, -0.0002098200000000, 0.0006477100000000 ] - [ 0.0004473800000000, -0.0000626600000000, -0.0002011900000000 ] - [ 0.0000094700000000, 0.0003748300000000, 0.0001977200000000 ] - [ 0.0001133300000000, 0.0001518000000000, 0.0000682900000000 ] - [ -0.0008178600000000, -0.0013951500000000, 0.0025901800000000 ] - [ 0.0001171000000000, -0.0006930900000000, 0.0001061200000000 ] - [ 0.0003055100000000, 0.0002154100000000, 0.0000192600000000 ] - [ 0.0003215300000000, 0.0001707600000000, 0.0000119000000000 ] - [ -0.0013164900000000, -0.0008578600000000, -0.0000538200000000 ] - [ 0.0006921000000000, -0.0010823600000000, -0.0000620900000000 ] - [ -0.0000956300000000, 0.0001919900000000, 0.0001663600000000 ] - [ 0.0000305300000000, 0.0002311100000000, 0.0001873300000000 ] - [ -0.0003237500000000, -0.0005865300000000, -0.0001656000000000 ] - [ -0.0002576500000000, -0.0001589400000000, -0.0000084000000000 ] - [ -0.0004438900000000, 0.0004131300000000, -0.0000473200000000 ] - [ -0.0001883900000000, 0.0001445300000000, 0.0000103400000000 ] - [ -0.0101309300000000, 0.0449621500000000, -0.0489120100000000 ] - [ 0.0003172900000000, -0.0005050300000000, -0.0021687400000000 ] - [ 0.0004553400000000, -0.0008147000000000, -0.0019062800000000 ] - [ 0.0004210600000000, -0.0007666100000000, -0.0019056800000000 ] - [ -0.0071915300000000, -0.0009458500000000, 0.0057847100000000 ] - [ -0.0026182200000000, 0.0051777400000000, -0.0000735500000000 ] - [ -0.0025201700000000, 0.0049183000000000, 0.0000347600000000 ] - [ -0.0026116300000000, 0.0049321500000000, 0.0000625800000000 ] - [ -0.0002952600000000, 0.0011496400000000, 0.0016683000000000 ] - [ -0.0005427600000000, 0.0010641400000000, 0.0016956200000000 ] - [ -0.0003475600000000, 0.0006047800000000, 0.0019170200000000 ] - [ -0.0004373900000000, 0.0005964000000000, 0.0019537800000000 ] - [ 0.0007833100000000, 0.0010230900000000, 0.0038203100000000 ] - [ 0.0003165400000000, 0.0006844600000000, 0.0020540000000000 ] - [ 0.0003816800000000, 0.0005527900000000, 0.0019896800000000 ] - [ 0.0003773900000000, 0.0006057900000000, 0.0019788100000000 ] - [ 0.0028629500000000, 0.0054035700000000, -0.0001163600000000 ] - [ 0.0018927500000000, 0.0055228500000000, 0.0001103400000000 ] - [ 0.0025363000000000, 0.0048257200000000, -0.0000788400000000 ] - [ 0.0024668000000000, 0.0047746200000000, -0.0000399600000000 ] - [ -0.0004036700000000, -0.0008586000000000, -0.0017133600000000 ] - [ -0.0004224800000000, -0.0007252900000000, -0.0018162600000000 ] - [ -0.0002806900000000, -0.0007747400000000, -0.0017118200000000 ] - [ -0.0005829700000000, -0.0009457500000000, -0.0018140800000000 ] - [ 0.0016133800000000, -0.0006962200000000, 0.0022006200000000 ] - [ -0.0007046500000000, -0.0001771900000000, 0.0022012100000000 ] - [ 0.0004470800000000, -0.0007931900000000, 0.0018761800000000 ] - [ 0.0004350900000000, -0.0007983300000000, 0.0018767400000000 ] - [ -0.0023177300000000, 0.0051532100000000, 0.0000735300000000 ] - [ -0.0028126500000000, 0.0057080900000000, -0.0000417300000000 ] - [ -0.0025628100000000, 0.0049369000000000, -0.0000448900000000 ] - [ -0.0026136200000000, 0.0048885300000000, -0.0000708500000000 ] - [ -0.0006063200000000, 0.0011836000000000, -0.0029125500000000 ] - [ -0.0005776000000000, 0.0007286500000000, -0.0021846000000000 ] - [ -0.0003866900000000, 0.0005798900000000, -0.0020049100000000 ] - [ -0.0004072200000000, 0.0006707000000000, -0.0019454700000000 ] - [ 0.0077118100000000, -0.0079553300000000, 0.0033978600000000 ] - [ 0.0020073700000000, -0.0053025400000000, -0.0002445200000000 ] - [ 0.0025582500000000, -0.0051051000000000, 0.0000145800000000 ] - [ 0.0025466400000000, -0.0050727400000000, 0.0000294600000000 ] - [ -0.0025482900000000, -0.0051917100000000, -0.0000193500000000 ] - [ -0.0025050100000000, -0.0051331200000000, -0.0000125300000000 ] - [ -0.0022461500000000, -0.0049109000000000, -0.0002268500000000 ] - [ -0.0027313700000000, -0.0048765000000000, -0.0000663200000000 ] - [ 0.0004071700000000, 0.0011612300000000, -0.0010360400000000 ] - [ -0.0009501400000000, 0.0001610500000000, -0.0010297200000000 ] - [ 0.0003855100000000, 0.0006035000000000, -0.0019127900000000 ] - [ 0.0004096000000000, 0.0006529600000000, -0.0019143200000000 ] - [ -0.0004233900000000, -0.0008952300000000, 0.0019181900000000 ] - [ -0.0005524400000000, -0.0007904900000000, 0.0020260900000000 ] - [ -0.0003985500000000, -0.0007197100000000, 0.0019228900000000 ] - [ -0.0004392100000000, -0.0006119200000000, 0.0020262400000000 ] - [ -0.0026337700000000, -0.0050488400000000, 0.0000997800000000 ] - [ -0.0025955600000000, -0.0050160800000000, 0.0000504400000000 ] - [ -0.0024709300000000, -0.0049452800000000, 0.0001439400000000 ] - [ -0.0029685900000000, -0.0055864400000000, -0.0000667800000000 ] - [ 0.0033944100000000, -0.0042565900000000, 0.0011379300000000 ] - [ 0.0022951300000000, -0.0048351400000000, 0.0000834100000000 ] - [ 0.0026141400000000, -0.0051432100000000, -0.0000303100000000 ] - [ 0.0025311700000000, -0.0050969200000000, -0.0000235900000000 ] - [ 0.0033766600000000, 0.0043888800000000, 0.0007315000000000 ] - [ 0.0022746200000000, 0.0049476900000000, -0.0000379600000000 ] - [ 0.0026793700000000, 0.0050189000000000, 0.0001132000000000 ] - [ 0.0025879000000000, 0.0050067700000000, 0.0000619800000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0009320200000000, 0.0003680400000000, 0.0005700400000000 ] - [ -0.0008430700000000, -0.0005648300000000, -0.0001943500000000 ] - [ -0.0000425900000000, -0.0002995700000000, 0.0000787300000000 ] - [ -0.0000111700000000, -0.0000872200000000, -0.0000799300000000 ] - [ -0.0122918600000000, 0.0387399000000000, -0.0326265200000000 ] - [ -0.0004081500000000, 0.0002757900000000, -0.0008142900000000 ] - [ 0.0000748700000000, -0.0002683800000000, -0.0002307500000000 ] - [ -0.0000303300000000, -0.0001151000000000, -0.0001492700000000 ] - [ -0.0010790000000000, -0.0006539500000000, -0.0003504500000000 ] - [ 0.0000164300000000, -0.0008366500000000, -0.0003210300000000 ] - [ -0.0001191800000000, 0.0000477500000000, 0.0000271000000000 ] - [ -0.0004145700000000, -0.0001522700000000, 0.0000403200000000 ] - [ -0.0003527600000000, -0.0007401000000000, 0.0011751500000000 ] - [ 0.0002760200000000, -0.0000193200000000, 0.0002015500000000 ] - [ 0.0003343700000000, -0.0001408600000000, 0.0000328900000000 ] - [ 0.0002949100000000, -0.0001137500000000, 0.0000255600000000 ] - [ 0.0000716500000000, 0.0001994100000000, -0.0003402900000000 ] - [ -0.0004483600000000, 0.0000591900000000, 0.0005312200000000 ] - [ -0.0000089600000000, -0.0003738300000000, 0.0001319400000000 ] - [ -0.0001157700000000, -0.0001550400000000, 0.0002624500000000 ] - [ 0.0015405900000000, 0.0013709100000000, -0.0026544100000000 ] - [ 0.0005134900000000, 0.0006899000000000, -0.0001097000000000 ] - [ 0.0003284700000000, -0.0002126700000000, -0.0000188600000000 ] - [ 0.0003102800000000, -0.0001681900000000, -0.0000111000000000 ] - [ 0.0013056200000000, 0.0008448400000000, 0.0003986400000000 ] - [ -0.0006886000000000, 0.0010714600000000, 0.0003995300000000 ] - [ 0.0000929500000000, -0.0001943900000000, 0.0001661200000000 ] - [ -0.0000327600000000, -0.0002325000000000, 0.0001457500000000 ] - [ -0.0003066800000000, 0.0005819000000000, 0.0001728000000000 ] - [ -0.0003769600000000, 0.0001572900000000, 0.0000090200000000 ] - [ -0.0001898000000000, -0.0004064800000000, 0.0000472400000000 ] - [ -0.0004440600000000, -0.0001419300000000, -0.0000103200000000 ] - [ 0.0112910500000000, -0.0476614000000000, 0.0455567600000000 ] - [ 0.0005246200000000, -0.0009287200000000, -0.0016543600000000 ] - [ 0.0003851700000000, -0.0006243700000000, -0.0019143200000000 ] - [ 0.0004173500000000, -0.0006680500000000, -0.0019179400000000 ] - [ 0.0021391400000000, 0.0110573900000000, -0.0057737800000000 ] - [ -0.0024942000000000, 0.0048512500000000, 0.0001358000000000 ] - [ -0.0025911300000000, 0.0051126200000000, 0.0000270800000000 ] - [ -0.0025040900000000, 0.0050971000000000, 0.0000012800000000 ] - [ -0.0005463300000000, 0.0002904200000000, 0.0021522500000000 ] - [ -0.0002983200000000, 0.0003771100000000, 0.0021259500000000 ] - [ -0.0004902100000000, 0.0008280600000000, 0.0019063800000000 ] - [ -0.0004015100000000, 0.0008395200000000, 0.0018709400000000 ] - [ 0.0000639100000000, 0.0003946100000000, 0.0000013300000000 ] - [ 0.0005253700000000, 0.0007537100000000, 0.0017677900000000 ] - [ 0.0004572200000000, 0.0008790800000000, 0.0018346200000000 ] - [ 0.0004638300000000, 0.0008316500000000, 0.0018427600000000 ] - [ 0.0022528000000000, 0.0046298500000000, 0.0000589800000000 ] - [ 0.0032184600000000, 0.0045078100000000, -0.0001698500000000 ] - [ 0.0025811500000000, 0.0052016000000000, 0.0000173700000000 ] - [ 0.0026462300000000, 0.0052557800000000, -0.0000201100000000 ] - [ -0.0004400100000000, -0.0005781300000000, -0.0021092700000000 ] - [ -0.0004173200000000, -0.0007119300000000, -0.0020084400000000 ] - [ -0.0005559100000000, -0.0006681500000000, -0.0021064200000000 ] - [ -0.0002582200000000, -0.0004914200000000, -0.0020090600000000 ] - [ -0.0007702300000000, -0.0007382400000000, 0.0016190500000000 ] - [ 0.0015394300000000, -0.0012587600000000, 0.0016164200000000 ] - [ 0.0003929400000000, -0.0006427200000000, 0.0019492300000000 ] - [ 0.0004066400000000, -0.0006391400000000, 0.0019485800000000 ] - [ -0.0027945200000000, 0.0048774300000000, -0.0001381800000000 ] - [ -0.0023043500000000, 0.0043316600000000, -0.0000239000000000 ] - [ -0.0025529200000000, 0.0050911400000000, -0.0000188000000000 ] - [ -0.0025015400000000, 0.0051387000000000, 0.0000067400000000 ] - [ -0.0002132400000000, 0.0001983800000000, -0.0009135100000000 ] - [ -0.0002611600000000, 0.0007074200000000, -0.0016373400000000 ] - [ -0.0004543800000000, 0.0008565700000000, -0.0018180700000000 ] - [ -0.0004357700000000, 0.0007617400000000, -0.0018788100000000 ] - [ -0.0026450500000000, -0.0020512700000000, -0.0033516000000000 ] - [ 0.0031054500000000, -0.0047282000000000, 0.0003077400000000 ] - [ 0.0025537000000000, -0.0049258300000000, 0.0000475800000000 ] - [ 0.0025684800000000, -0.0049556500000000, 0.0000353300000000 ] - [ -0.0025710900000000, -0.0048390100000000, -0.0000435600000000 ] - [ -0.0026052700000000, -0.0048991700000000, -0.0000470000000000 ] - [ -0.0028697400000000, -0.0051065800000000, 0.0001705200000000 ] - [ -0.0023789100000000, -0.0051519200000000, 0.0000065500000000 ] - [ 0.0004358200000000, 0.0002812800000000, -0.0027812900000000 ] - [ 0.0017643200000000, 0.0012648200000000, -0.0027812500000000 ] - [ 0.0004536000000000, 0.0008343800000000, -0.0019125900000000 ] - [ 0.0004307600000000, 0.0007803500000000, -0.0019118600000000 ] - [ -0.0004164900000000, -0.0005414700000000, 0.0019051400000000 ] - [ -0.0002874800000000, -0.0006482700000000, 0.0017953200000000 ] - [ -0.0004421800000000, -0.0007129400000000, 0.0019055300000000 ] - [ -0.0004038300000000, -0.0008263000000000, 0.0017965700000000 ] - [ -0.0024781700000000, -0.0049816200000000, -0.0000389100000000 ] - [ -0.0025194600000000, -0.0050144300000000, 0.0000120100000000 ] - [ -0.0026384600000000, -0.0050859000000000, -0.0000833400000000 ] - [ -0.0021552400000000, -0.0044513300000000, 0.0001280600000000 ] - [ 0.0017387300000000, -0.0057538800000000, -0.0011707900000000 ] - [ 0.0028149600000000, -0.0051945900000000, -0.0001438300000000 ] - [ 0.0025017600000000, -0.0048894200000000, -0.0000333200000000 ] - [ 0.0025842900000000, -0.0049349000000000, -0.0000401400000000 ] - [ 0.0017521600000000, 0.0056250600000000, -0.0006553300000000 ] - [ 0.0028378200000000, 0.0050833100000000, 0.0001004800000000 ] - [ 0.0024324700000000, 0.0050129700000000, -0.0000519100000000 ] - [ 0.0025300400000000, 0.0050215600000000, 0.0000039600000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005149100000000, 0.0003717700000000, 0.0002569600000000 ] - [ -0.0003900600000000, -0.0005843300000000, -0.0004348100000000 ] - [ 0.0001708600000000, -0.0007847800000000, 0.0003851700000000 ] - [ -0.0004719300000000, 0.0003677800000000, -0.0001792700000000 ] - [ 0.0547784400000000, 0.0108791600000000, -0.0356932400000000 ] - [ -0.0021838400000000, 0.0003074000000000, -0.0004249200000000 ] - [ 0.0001964800000000, 0.0000230800000000, -0.0001956600000000 ] - [ -0.0001939300000000, -0.0001140400000000, -0.0001329000000000 ] - [ -0.0015236500000000, -0.0010889300000000, -0.0000176300000000 ] - [ -0.0018619600000000, 0.0017626000000000, -0.0003551200000000 ] - [ -0.0003314000000000, 0.0002197100000000, 0.0000370500000000 ] - [ -0.0003457000000000, -0.0002193900000000, 0.0000096400000000 ] - [ 0.0004890600000000, -0.0003580500000000, 0.0006689800000000 ] - [ -0.0001877500000000, 0.0001195200000000, -0.0000164100000000 ] - [ 0.0004976800000000, 0.0001492200000000, -0.0000241500000000 ] - [ 0.0001478500000000, -0.0001318300000000, 0.0000351000000000 ] - [ 0.0011028200000000, -0.0007526600000000, 0.0005210800000000 ] - [ -0.0010395600000000, -0.0000252200000000, 0.0005740600000000 ] - [ 0.0011793800000000, 0.0008009200000000, 0.0005750500000000 ] - [ -0.0015120900000000, -0.0004442000000000, 0.0001428400000000 ] - [ 0.0020312800000000, 0.0018594800000000, -0.0006372900000000 ] - [ -0.0012972000000000, -0.0010609800000000, 0.0001831900000000 ] - [ 0.0007014400000000, -0.0001900600000000, 0.0000211400000000 ] - [ 0.0000271000000000, 0.0000813200000000, -0.0000134700000000 ] - [ 0.0002191500000000, 0.0002057100000000, -0.0000588000000000 ] - [ -0.0010502600000000, 0.0000257600000000, 0.0005788300000000 ] - [ 0.0001144800000000, -0.0000893100000000, 0.0000730000000000 ] - [ -0.0000993300000000, -0.0000247800000000, 0.0002214300000000 ] - [ 0.0011706500000000, 0.0002146300000000, 0.0008220000000000 ] - [ -0.0011238300000000, 0.0001176900000000, 0.0000735900000000 ] - [ -0.0001412300000000, -0.0001253700000000, -0.0000086400000000 ] - [ -0.0005084700000000, -0.0000779700000000, -0.0000071800000000 ] - [ 0.0005283600000000, 0.0036391300000000, -0.0065585300000000 ] - [ 0.0010774700000000, -0.0011125400000000, -0.0019566800000000 ] - [ 0.0003241600000000, -0.0007139000000000, -0.0018578900000000 ] - [ 0.0005186700000000, -0.0006560500000000, -0.0019546200000000 ] - [ -0.0756019500000000, -0.0104228600000000, 0.0447366900000000 ] - [ -0.0013889300000000, 0.0052266900000000, -0.0003506200000000 ] - [ -0.0026888500000000, 0.0050176900000000, 0.0000636900000000 ] - [ -0.0024313800000000, 0.0050421700000000, -0.0000010900000000 ] - [ -0.0006553100000000, 0.0008240500000000, 0.0027310800000000 ] - [ 0.0001362700000000, 0.0006115200000000, 0.0016354000000000 ] - [ -0.0004823000000000, 0.0007422500000000, 0.0019531100000000 ] - [ -0.0003769600000000, 0.0007433200000000, 0.0018739800000000 ] - [ 0.0000523600000000, 0.0014779400000000, 0.0015873900000000 ] - [ 0.0008848400000000, 0.0008476500000000, 0.0020709900000000 ] - [ 0.0001676500000000, 0.0004977700000000, 0.0018893100000000 ] - [ 0.0006855300000000, 0.0009332000000000, 0.0018432900000000 ] - [ 0.0022943600000000, 0.0053628100000000, 0.0001325400000000 ] - [ 0.0035599600000000, 0.0044785800000000, -0.0003753200000000 ] - [ 0.0022853500000000, 0.0045652800000000, -0.0000205600000000 ] - [ 0.0035686500000000, 0.0064877400000000, -0.0000507700000000 ] - [ -0.0006649900000000, -0.0001336500000000, -0.0027111800000000 ] - [ -0.0001542800000000, -0.0008555300000000, -0.0016189100000000 ] - [ -0.0005266700000000, -0.0007535700000000, -0.0020195200000000 ] - [ -0.0003013500000000, -0.0005276000000000, -0.0019278300000000 ] - [ 0.0003698600000000, -0.0006233400000000, 0.0021530000000000 ] - [ 0.0005882300000000, -0.0007188500000000, 0.0016618800000000 ] - [ 0.0004005600000000, -0.0006583000000000, 0.0019490400000000 ] - [ 0.0004347200000000, -0.0007317400000000, 0.0019091700000000 ] - [ -0.0024059600000000, 0.0049907100000000, 0.0000094800000000 ] - [ -0.0023994000000000, 0.0049917000000000, -0.0000601800000000 ] - [ -0.0025429200000000, 0.0050638200000000, -0.0000155700000000 ] - [ -0.0025500400000000, 0.0050064700000000, -0.0000352100000000 ] - [ 0.0034888800000000, -0.0020170600000000, -0.0070508300000000 ] - [ 0.0006769500000000, 0.0001703400000000, -0.0013419400000000 ] - [ -0.0004941400000000, 0.0007232800000000, -0.0018956100000000 ] - [ -0.0003644100000000, 0.0007248300000000, -0.0018873800000000 ] - [ 0.0136937300000000, -0.0028855500000000, -0.0001785400000000 ] - [ 0.0050841800000000, -0.0051976400000000, 0.0006573300000000 ] - [ 0.0024948700000000, -0.0049853600000000, 0.0000155200000000 ] - [ 0.0026377500000000, -0.0049897200000000, 0.0000615200000000 ] - [ -0.0032437500000000, -0.0050318000000000, -0.0002812000000000 ] - [ -0.0018033300000000, -0.0052124900000000, 0.0001898000000000 ] - [ -0.0038532300000000, -0.0060830500000000, -0.0001633300000000 ] - [ -0.0019892600000000, -0.0046470900000000, 0.0000169100000000 ] - [ 0.0004175600000000, 0.0005305900000000, -0.0023040800000000 ] - [ 0.0006036900000000, 0.0010457500000000, -0.0018117700000000 ] - [ 0.0004481100000000, 0.0009576300000000, -0.0019365200000000 ] - [ 0.0004631000000000, 0.0005620500000000, -0.0019717900000000 ] - [ -0.0000707200000000, -0.0021588100000000, 0.0021936800000000 ] - [ 0.0006078000000000, -0.0003493700000000, 0.0012277700000000 ] - [ -0.0005277500000000, -0.0005971600000000, 0.0018837200000000 ] - [ -0.0002928400000000, -0.0007564100000000, 0.0018062100000000 ] - [ -0.0024112800000000, -0.0048991100000000, -0.0000620400000000 ] - [ -0.0024109000000000, -0.0051929400000000, -0.0001040100000000 ] - [ -0.0025555400000000, -0.0050895700000000, -0.0000184100000000 ] - [ -0.0025549000000000, -0.0048017700000000, 0.0000987400000000 ] - [ 0.0020191400000000, -0.0050930600000000, -0.0004663000000000 ] - [ 0.0030717800000000, -0.0050310800000000, -0.0002070200000000 ] - [ 0.0024351200000000, -0.0049935100000000, 0.0000045100000000 ] - [ 0.0026667400000000, -0.0049711900000000, -0.0000708400000000 ] - [ 0.0021551000000000, 0.0051042500000000, -0.0001455100000000 ] - [ 0.0028327100000000, 0.0050739000000000, 0.0001273600000000 ] - [ 0.0021554100000000, 0.0050787600000000, -0.0001793200000000 ] - [ 0.0028342900000000, 0.0049359600000000, 0.0001281800000000 ]- atom: 37 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005086400000000, -0.0003703800000000, -0.0005917500000000 ] - [ 0.0003893000000000, 0.0005875100000000, 0.0000991200000000 ] - [ -0.0001671800000000, 0.0007862700000000, -0.0007184400000000 ] - [ 0.0004688000000000, -0.0003649600000000, -0.0001556800000000 ] - [ -0.0569622400000000, -0.0115109100000000, 0.0373745900000000 ] - [ 0.0021783600000000, -0.0002992200000000, 0.0000802100000000 ] - [ -0.0001924900000000, -0.0000200600000000, -0.0001395900000000 ] - [ 0.0001951400000000, 0.0001141000000000, -0.0002012000000000 ] - [ 0.0009100300000000, 0.0010971400000000, 0.0000168000000000 ] - [ 0.0012212600000000, -0.0017678500000000, 0.0003537100000000 ] - [ -0.0003002300000000, -0.0002219400000000, -0.0000370900000000 ] - [ -0.0002890100000000, 0.0002181900000000, -0.0000097400000000 ] - [ 0.0001391600000000, 0.0003563100000000, -0.0006662200000000 ] - [ 0.0008242400000000, -0.0001173300000000, 0.0000167700000000 ] - [ 0.0001364800000000, -0.0001499200000000, 0.0000233700000000 ] - [ 0.0004870300000000, 0.0001293300000000, -0.0000347900000000 ] - [ -0.0011066800000000, 0.0007393600000000, -0.0001797500000000 ] - [ 0.0010417200000000, 0.0000228700000000, -0.0002411000000000 ] - [ -0.0011788700000000, -0.0007944700000000, -0.0002349800000000 ] - [ 0.0014966100000000, 0.0004351000000000, 0.0001963900000000 ] - [ -0.0013680000000000, -0.0018687700000000, 0.0006346600000000 ] - [ 0.0019354000000000, 0.0010727000000000, -0.0001859100000000 ] - [ -0.0000625700000000, 0.0001888600000000, -0.0000204500000000 ] - [ 0.0006039500000000, -0.0000827900000000, 0.0000136100000000 ] - [ -0.0002063800000000, -0.0002043700000000, 0.0003958300000000 ] - [ 0.0010412200000000, -0.0000294600000000, -0.0002450600000000 ] - [ -0.0001144700000000, 0.0000824100000000, 0.0002609000000000 ] - [ 0.0000969800000000, 0.0000179600000000, 0.0001132400000000 ] - [ -0.0018022400000000, -0.0002083300000000, -0.0008257700000000 ] - [ 0.0004867800000000, -0.0001175400000000, -0.0000735800000000 ] - [ -0.0004917800000000, 0.0001231200000000, 0.0000076700000000 ] - [ -0.0001248100000000, 0.0000775500000000, 0.0000067300000000 ] - [ 0.0003246500000000, -0.0050428500000000, 0.0027266200000000 ] - [ -0.0002389200000000, -0.0003037800000000, -0.0018754600000000 ] - [ 0.0005126700000000, -0.0007024700000000, -0.0019754600000000 ] - [ 0.0003151900000000, -0.0007536100000000, -0.0018831700000000 ] - [ 0.0726921300000000, 0.0210676600000000, -0.0467057600000000 ] - [ -0.0037455700000000, 0.0047929500000000, 0.0004358600000000 ] - [ -0.0024467100000000, 0.0050042800000000, 0.0000171300000000 ] - [ -0.0027087300000000, 0.0049801900000000, 0.0000834800000000 ] - [ -0.0001862000000000, 0.0005909700000000, 0.0011080300000000 ] - [ -0.0009695400000000, 0.0008045300000000, 0.0021985500000000 ] - [ -0.0003572800000000, 0.0006831900000000, 0.0018747300000000 ] - [ -0.0004581500000000, 0.0006719600000000, 0.0019614300000000 ] - [ 0.0007825400000000, -0.0000640700000000, 0.0022446200000000 ] - [ -0.0000484200000000, 0.0005647600000000, 0.0017635700000000 ] - [ 0.0006707100000000, 0.0009230200000000, 0.0019399400000000 ] - [ 0.0001536200000000, 0.0004865500000000, 0.0019884500000000 ] - [ 0.0028534600000000, 0.0046589100000000, -0.0002196500000000 ] - [ 0.0015729500000000, 0.0055464000000000, 0.0002946500000000 ] - [ 0.0028478400000000, 0.0054566900000000, -0.0000562500000000 ] - [ 0.0015815400000000, 0.0035551500000000, -0.0000301000000000 ] - [ -0.0001726800000000, -0.0012803700000000, -0.0011275100000000 ] - [ -0.0006801100000000, -0.0005631300000000, -0.0022149200000000 ] - [ -0.0003096100000000, -0.0006648300000000, -0.0018145200000000 ] - [ -0.0005358300000000, -0.0008908900000000, -0.0019036400000000 ] - [ 0.0004629100000000, -0.0007940700000000, 0.0016806800000000 ] - [ 0.0002509000000000, -0.0006996700000000, 0.0021733600000000 ] - [ 0.0004388200000000, -0.0007644600000000, 0.0018796000000000 ] - [ 0.0004018200000000, -0.0006813700000000, 0.0019282800000000 ] - [ -0.0027337200000000, 0.0050292000000000, -0.0000929200000000 ] - [ -0.0027309600000000, 0.0050290400000000, -0.0000186700000000 ] - [ -0.0025842300000000, 0.0049614800000000, -0.0000584400000000 ] - [ -0.0025862500000000, 0.0050154600000000, -0.0000463000000000 ] - [ -0.0043392900000000, 0.0034536100000000, 0.0032670800000000 ] - [ -0.0015010900000000, 0.0012352000000000, -0.0024879400000000 ] - [ -0.0003420000000000, 0.0006950200000000, -0.0019374800000000 ] - [ -0.0004715700000000, 0.0006885500000000, -0.0019478800000000 ] - [ -0.0087423900000000, -0.0071889100000000, 0.0002529800000000 ] - [ 0.0001213900000000, -0.0048340000000000, -0.0005652100000000 ] - [ 0.0026424700000000, -0.0050352900000000, 0.0000642100000000 ] - [ 0.0025030900000000, -0.0050296900000000, 0.0000226600000000 ] - [ -0.0018921800000000, -0.0049947700000000, 0.0002015200000000 ] - [ -0.0033295000000000, -0.0048077600000000, -0.0002703300000000 ] - [ -0.0012921300000000, -0.0039355400000000, 0.0000753200000000 ] - [ -0.0031504900000000, -0.0053753600000000, -0.0000995700000000 ] - [ 0.0004184300000000, 0.0008885600000000, -0.0015252500000000 ] - [ 0.0002355200000000, 0.0003766600000000, -0.0020213300000000 ] - [ 0.0003877700000000, 0.0004635700000000, -0.0018964900000000 ] - [ 0.0003749200000000, 0.0008570600000000, -0.0018606300000000 ] - [ -0.0007753500000000, 0.0007476400000000, 0.0016251700000000 ] - [ -0.0014338500000000, -0.0010644300000000, 0.0025968700000000 ] - [ -0.0003044700000000, -0.0008085700000000, 0.0019557700000000 ] - [ -0.0005436800000000, -0.0006587800000000, 0.0020279900000000 ] - [ -0.0027245100000000, -0.0051218200000000, 0.0001411800000000 ] - [ -0.0027210700000000, -0.0048310300000000, 0.0001813500000000 ] - [ -0.0025801700000000, -0.0049327100000000, 0.0000973200000000 ] - [ -0.0025756000000000, -0.0052178200000000, -0.0000219800000000 ] - [ 0.0031050200000000, -0.0049309800000000, 0.0003938700000000 ] - [ 0.0020654800000000, -0.0049920100000000, 0.0001268900000000 ] - [ 0.0026906800000000, -0.0050293300000000, -0.0000778300000000 ] - [ 0.0024720700000000, -0.0050496000000000, -0.0000109700000000 ] - [ 0.0029778300000000, 0.0049181200000000, 0.0002236100000000 ] - [ 0.0023001700000000, 0.0049489500000000, -0.0000489700000000 ] - [ 0.0029761000000000, 0.0049427600000000, 0.0002567700000000 ] - [ 0.0023026800000000, 0.0050853700000000, -0.0000473800000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002533400000000, -0.0003685100000000, -0.0002443200000000 ] - [ -0.0002234800000000, -0.0001336900000000, -0.0001971400000000 ] - [ -0.0001377800000000, -0.0006356100000000, 0.0001005000000000 ] - [ 0.0002027900000000, -0.0001849900000000, -0.0001704500000000 ] - [ 0.0144740700000000, 0.0095086000000000, -0.0103075700000000 ] - [ -0.0004660200000000, 0.0009475200000000, -0.0000364000000000 ] - [ 0.0000906500000000, -0.0006808800000000, -0.0001434700000000 ] - [ 0.0000883200000000, -0.0005608500000000, -0.0001897400000000 ] - [ -0.0013252500000000, 0.0003435200000000, 0.0003453600000000 ] - [ 0.0002479600000000, 0.0005576300000000, 0.0001444300000000 ] - [ -0.0001282600000000, -0.0007731300000000, -0.0000133300000000 ] - [ -0.0004567800000000, -0.0004314500000000, 0.0000539600000000 ] - [ -0.0001815400000000, 0.0003719600000000, 0.0004584100000000 ] - [ 0.0006042000000000, 0.0004021800000000, -0.0000493200000000 ] - [ 0.0003677900000000, -0.0004129800000000, 0.0000819400000000 ] - [ 0.0002492400000000, -0.0003787700000000, 0.0000655300000000 ] - [ -0.0012633100000000, -0.0006126300000000, -0.0000008100000000 ] - [ 0.0009190100000000, -0.0000462500000000, -0.0006560100000000 ] - [ 0.0004279900000000, -0.0012409600000000, 0.0001364300000000 ] - [ -0.0007424300000000, -0.0004363600000000, 0.0003034600000000 ] - [ 0.0005248200000000, 0.0027352000000000, -0.0011703700000000 ] - [ 0.0000671800000000, 0.0002976500000000, 0.0000710600000000 ] - [ 0.0003122300000000, -0.0007657700000000, -0.0000045600000000 ] - [ 0.0003220900000000, -0.0003878900000000, -0.0000483500000000 ] - [ -0.0003907700000000, 0.0018438200000000, 0.0003039800000000 ] - [ -0.0000740600000000, 0.0008725300000000, 0.0001630600000000 ] - [ 0.0001141300000000, -0.0006558300000000, 0.0001938400000000 ] - [ 0.0000174600000000, -0.0004654800000000, 0.0001495100000000 ] - [ -0.0002979200000000, 0.0002147700000000, 0.0000030300000000 ] - [ -0.0004505900000000, 0.0002495900000000, 0.0000321500000000 ] - [ -0.0003696500000000, -0.0004395200000000, -0.0000742400000000 ] - [ -0.0002553000000000, -0.0002761900000000, -0.0000555300000000 ] - [ 0.0028745600000000, 0.0027859800000000, -0.0078830700000000 ] - [ 0.0005672900000000, -0.0011553200000000, -0.0017493600000000 ] - [ 0.0003229500000000, -0.0004151100000000, -0.0020027700000000 ] - [ 0.0003708000000000, -0.0004521300000000, -0.0019938200000000 ] - [ -0.0183879300000000, -0.0156525900000000, 0.0136248100000000 ] - [ -0.0023382500000000, 0.0046634600000000, -0.0000286800000000 ] - [ -0.0025457400000000, 0.0053794700000000, -0.0000248500000000 ] - [ -0.0025322600000000, 0.0052515000000000, 0.0000009500000000 ] - [ -0.0001252100000000, 0.0000648600000000, 0.0026621300000000 ] - [ -0.0004070600000000, 0.0004025700000000, 0.0020867200000000 ] - [ -0.0004929400000000, 0.0010068200000000, 0.0017846100000000 ] - [ -0.0004667500000000, 0.0009190100000000, 0.0018284400000000 ] - [ 0.0009485500000000, 0.0019710200000000, 0.0020033200000000 ] - [ 0.0003151700000000, 0.0005636200000000, 0.0020438600000000 ] - [ 0.0004699000000000, 0.0011029400000000, 0.0017355200000000 ] - [ 0.0005597000000000, 0.0009710000000000, 0.0017907100000000 ] - [ 0.0030029300000000, 0.0051518900000000, -0.0000904100000000 ] - [ 0.0010968200000000, 0.0059477900000000, 0.0004147200000000 ] - [ 0.0022087000000000, 0.0051469100000000, 0.0001118100000000 ] - [ 0.0030889500000000, 0.0059578600000000, -0.0000323300000000 ] - [ -0.0002004000000000, 0.0000497400000000, -0.0025340200000000 ] - [ -0.0004550300000000, -0.0007087700000000, -0.0019753000000000 ] - [ -0.0004243400000000, -0.0005463900000000, -0.0019065400000000 ] - [ -0.0003636100000000, -0.0006252100000000, -0.0019228500000000 ] - [ 0.0004684900000000, -0.0016382400000000, 0.0012261600000000 ] - [ 0.0006193200000000, -0.0011217100000000, 0.0017702900000000 ] - [ 0.0003631100000000, -0.0004391000000000, 0.0020349800000000 ] - [ 0.0003599400000000, -0.0005049400000000, 0.0019877500000000 ] - [ -0.0025829600000000, 0.0045427100000000, -0.0001665300000000 ] - [ -0.0025717700000000, 0.0045443400000000, -0.0000302400000000 ] - [ -0.0025615100000000, 0.0052502900000000, -0.0000039400000000 ] - [ -0.0025067900000000, 0.0052493900000000, 0.0000144600000000 ] - [ -0.0032683900000000, 0.0012426400000000, 0.0010369800000000 ] - [ 0.0002957800000000, 0.0000850200000000, -0.0016208000000000 ] - [ -0.0004482700000000, 0.0010390200000000, -0.0018160700000000 ] - [ -0.0005381500000000, 0.0009855700000000, -0.0018553600000000 ] - [ 0.0047268500000000, -0.0062090300000000, -0.0001383800000000 ] - [ 0.0023784600000000, -0.0055493100000000, 0.0001243000000000 ] - [ 0.0025790000000000, -0.0047505000000000, 0.0000671200000000 ] - [ 0.0025803800000000, -0.0046569000000000, 0.0000836600000000 ] - [ -0.0025457400000000, -0.0042120900000000, -0.0001070900000000 ] - [ -0.0023498300000000, -0.0049125700000000, 0.0000177400000000 ] - [ -0.0014910500000000, -0.0034821500000000, 0.0000117600000000 ] - [ -0.0029146300000000, -0.0049630700000000, -0.0000453200000000 ] - [ 0.0001979400000000, 0.0007632900000000, -0.0013436700000000 ] - [ 0.0006271800000000, 0.0007774900000000, -0.0019820400000000 ] - [ 0.0005162600000000, 0.0009740800000000, -0.0019097900000000 ] - [ 0.0004121400000000, 0.0008606600000000, -0.0018739300000000 ] - [ -0.0015823300000000, 0.0007078000000000, 0.0015187300000000 ] - [ 0.0002937800000000, -0.0004434500000000, 0.0013999600000000 ] - [ -0.0001426800000000, -0.0002632300000000, 0.0020985700000000 ] - [ -0.0005015000000000, -0.0005184600000000, 0.0021468300000000 ] - [ -0.0023727600000000, -0.0048542800000000, -0.0000587600000000 ] - [ -0.0026659900000000, -0.0048556700000000, 0.0000776000000000 ] - [ -0.0027623400000000, -0.0049740900000000, 0.0000944800000000 ] - [ -0.0024819500000000, -0.0049709900000000, 0.0000261500000000 ] - [ 0.0024788300000000, -0.0055107600000000, 0.0001853100000000 ] - [ 0.0025354200000000, -0.0053064700000000, 0.0000038700000000 ] - [ 0.0025762200000000, -0.0047471400000000, -0.0000774000000000 ] - [ 0.0025979000000000, -0.0048101000000000, -0.0000670100000000 ] - [ 0.0024843500000000, 0.0051602500000000, -0.0000351000000000 ] - [ 0.0026359600000000, 0.0050568300000000, 0.0000585100000000 ] - [ 0.0024621000000000, 0.0051599900000000, -0.0000485800000000 ] - [ 0.0024923000000000, 0.0050567000000000, 0.0000061300000000 ]- atom: 37 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002484200000000, 0.0003734400000000, -0.0000835400000000 ] - [ 0.0002241000000000, 0.0001322300000000, -0.0001334300000000 ] - [ 0.0001399100000000, 0.0006394300000000, -0.0004288300000000 ] - [ -0.0002045900000000, 0.0001930300000000, -0.0001598100000000 ] - [ -0.0144002200000000, -0.0093413900000000, 0.0099221100000000 ] - [ 0.0004590900000000, -0.0009422100000000, -0.0002926100000000 ] - [ -0.0000903300000000, 0.0006880500000000, -0.0001877700000000 ] - [ -0.0000891900000000, 0.0005677200000000, -0.0001414900000000 ] - [ 0.0007190800000000, -0.0003426400000000, -0.0003452000000000 ] - [ -0.0008780100000000, -0.0005469200000000, -0.0001476700000000 ] - [ -0.0004953800000000, 0.0007781200000000, 0.0000132800000000 ] - [ -0.0001696000000000, 0.0004309400000000, -0.0000534400000000 ] - [ 0.0008040600000000, -0.0003770400000000, -0.0004568800000000 ] - [ 0.0000156500000000, -0.0004016300000000, 0.0000517700000000 ] - [ 0.0002584300000000, 0.0004133600000000, -0.0000831300000000 ] - [ 0.0003718400000000, 0.0003788000000000, -0.0000648200000000 ] - [ 0.0012724900000000, 0.0005998900000000, 0.0003330200000000 ] - [ -0.0009361500000000, 0.0000403200000000, 0.0009957100000000 ] - [ -0.0004217400000000, 0.0012385300000000, 0.0001957200000000 ] - [ 0.0007340700000000, 0.0004315500000000, 0.0000258200000000 ] - [ 0.0001814500000000, -0.0028981400000000, 0.0012150200000000 ] - [ 0.0005461600000000, -0.0003079500000000, -0.0000715800000000 ] - [ 0.0003105400000000, 0.0007643300000000, 0.0000056000000000 ] - [ 0.0002990100000000, 0.0003908200000000, 0.0000462700000000 ] - [ 0.0003980200000000, -0.0018529100000000, 0.0000292000000000 ] - [ 0.0000638600000000, -0.0008759000000000, 0.0001700500000000 ] - [ -0.0001169300000000, 0.0006514300000000, 0.0001357100000000 ] - [ -0.0000194000000000, 0.0004604900000000, 0.0001824000000000 ] - [ -0.0003222700000000, -0.0002102200000000, 0.0000031200000000 ] - [ -0.0001804900000000, -0.0002487000000000, -0.0000319400000000 ] - [ -0.0002506000000000, 0.0004390800000000, 0.0000750000000000 ] - [ -0.0003671100000000, 0.0002769000000000, 0.0000544700000000 ] - [ -0.0020496800000000, -0.0042352100000000, 0.0041085400000000 ] - [ 0.0002771800000000, -0.0002852400000000, -0.0020755900000000 ] - [ 0.0005207600000000, -0.0010399800000000, -0.0018098900000000 ] - [ 0.0004639100000000, -0.0009833700000000, -0.0018355800000000 ] - [ 0.0130792300000000, 0.0256934900000000, -0.0135559600000000 ] - [ -0.0027774600000000, 0.0053648000000000, 0.0000983000000000 ] - [ -0.0025576800000000, 0.0046550300000000, 0.0000824500000000 ] - [ -0.0025968000000000, 0.0047766700000000, 0.0000743700000000 ] - [ -0.0007140100000000, 0.0013623100000000, 0.0011716400000000 ] - [ -0.0004380300000000, 0.0010469100000000, 0.0017306800000000 ] - [ -0.0003409800000000, 0.0004208100000000, 0.0020475700000000 ] - [ -0.0003694900000000, 0.0005210300000000, 0.0019960800000000 ] - [ -0.0001161300000000, -0.0005579500000000, 0.0018114800000000 ] - [ 0.0005338000000000, 0.0008793800000000, 0.0017778900000000 ] - [ 0.0003617000000000, 0.0003206700000000, 0.0020931000000000 ] - [ 0.0002891800000000, 0.0004804600000000, 0.0020294400000000 ] - [ 0.0021111100000000, 0.0048813900000000, 0.0000247900000000 ] - [ 0.0040409300000000, 0.0040640100000000, -0.0004906300000000 ] - [ 0.0029301000000000, 0.0048753800000000, -0.0001890300000000 ] - [ 0.0020316500000000, 0.0040795600000000, -0.0000282200000000 ] - [ -0.0006437100000000, -0.0014854300000000, -0.0013037500000000 ] - [ -0.0003913800000000, -0.0007418900000000, -0.0018475600000000 ] - [ -0.0004111000000000, -0.0009030600000000, -0.0019174400000000 ] - [ -0.0004660500000000, -0.0007908300000000, -0.0019164800000000 ] - [ 0.0003652200000000, 0.0002087500000000, 0.0026107200000000 ] - [ 0.0002252700000000, -0.0003329900000000, 0.0020476700000000 ] - [ 0.0004757000000000, -0.0009909400000000, 0.0017984800000000 ] - [ 0.0004825000000000, -0.0009314200000000, 0.0018431600000000 ] - [ -0.0025496300000000, 0.0054832700000000, 0.0000878700000000 ] - [ -0.0025392000000000, 0.0054884800000000, -0.0000322900000000 ] - [ -0.0025701700000000, 0.0047783200000000, -0.0000657800000000 ] - [ -0.0026163300000000, 0.0047812900000000, -0.0000835800000000 ] - [ 0.0024466200000000, 0.0001773900000000, -0.0048813300000000 ] - [ -0.0011269200000000, 0.0013547600000000, -0.0021956800000000 ] - [ -0.0004043000000000, 0.0004187100000000, -0.0020008300000000 ] - [ -0.0003066400000000, 0.0004450900000000, -0.0019795500000000 ] - [ 0.0004348500000000, -0.0038063500000000, 0.0002075400000000 ] - [ 0.0027358900000000, -0.0044841800000000, -0.0000562700000000 ] - [ 0.0025240100000000, -0.0052838200000000, -0.0000088400000000 ] - [ 0.0025462800000000, -0.0053654600000000, -0.0000065300000000 ] - [ -0.0026020800000000, -0.0057978200000000, 0.0000309800000000 ] - [ -0.0027570800000000, -0.0051209500000000, -0.0000770700000000 ] - [ -0.0036423000000000, -0.0065554100000000, -0.0000806900000000 ] - [ -0.0021940200000000, -0.0050644100000000, -0.0000229300000000 ] - [ 0.0006485900000000, 0.0006918700000000, -0.0024790200000000 ] - [ 0.0002070400000000, 0.0006496900000000, -0.0018534800000000 ] - [ 0.0003249000000000, 0.0004796200000000, -0.0019181800000000 ] - [ 0.0004312800000000, 0.0005864800000000, -0.0019438200000000 ] - [ 0.0007256900000000, -0.0021164800000000, 0.0023003900000000 ] - [ -0.0011290300000000, -0.0010050600000000, 0.0024122200000000 ] - [ -0.0007059400000000, -0.0011740500000000, 0.0017256800000000 ] - [ -0.0003441800000000, -0.0009246100000000, 0.0016799400000000 ] - [ -0.0027348500000000, -0.0051797300000000, 0.0001167300000000 ] - [ -0.0024496400000000, -0.0051796300000000, -0.0000160700000000 ] - [ -0.0023522200000000, -0.0050587100000000, -0.0000271300000000 ] - [ -0.0026573800000000, -0.0050542800000000, 0.0000546500000000 ] - [ 0.0026533400000000, -0.0045183800000000, -0.0002624800000000 ] - [ 0.0025754100000000, -0.0047258800000000, -0.0000647000000000 ] - [ 0.0025582300000000, -0.0052798500000000, 0.0000019000000000 ] - [ 0.0025369600000000, -0.0052241600000000, -0.0000088200000000 ] - [ 0.0026277800000000, 0.0048751400000000, 0.0000989600000000 ] - [ 0.0025061500000000, 0.0049718300000000, 0.0000232000000000 ] - [ 0.0026480500000000, 0.0048741300000000, 0.0001135700000000 ] - [ 0.0026277900000000, 0.0049680400000000, 0.0000630700000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0002796700000000, -0.0000588100000000, -0.0004307400000000 ] - [ 0.0001901100000000, 0.0001504100000000, -0.0001632500000000 ] - [ 0.0000087200000000, 0.0005007100000000, -0.0006017500000000 ] - [ 0.0001756400000000, -0.0000918800000000, -0.0002967600000000 ] - [ -0.0414918100000000, -0.0090582500000000, 0.0336858200000000 ] - [ 0.0008786900000000, -0.0000201600000000, 0.0002297300000000 ] - [ -0.0000634300000000, 0.0000951800000000, -0.0001417700000000 ] - [ 0.0000410900000000, 0.0000959100000000, -0.0001693000000000 ] - [ 0.0020050200000000, 0.0021758800000000, 0.0010531700000000 ] - [ 0.0002475900000000, -0.0003433900000000, 0.0006993300000000 ] - [ -0.0003581700000000, 0.0000521700000000, -0.0000046600000000 ] - [ -0.0002944400000000, 0.0001212200000000, 0.0000135100000000 ] - [ 0.0005035500000000, 0.0000845200000000, -0.0010595500000000 ] - [ 0.0003800200000000, -0.0000916800000000, -0.0000022900000000 ] - [ 0.0002313100000000, -0.0000203700000000, -0.0000314400000000 ] - [ 0.0003910000000000, 0.0000797400000000, -0.0000254400000000 ] - [ -0.0002152700000000, -0.0000539200000000, 0.0008735800000000 ] - [ 0.0000751000000000, -0.0000406700000000, 0.0001815800000000 ] - [ -0.0002595100000000, 0.0002868800000000, 0.0006019000000000 ] - [ 0.0004762500000000, 0.0001320400000000, 0.0001476800000000 ] - [ 0.0003202700000000, -0.0026087600000000, 0.0020920200000000 ] - [ 0.0005679100000000, -0.0000330600000000, 0.0000222500000000 ] - [ 0.0002449300000000, 0.0001404000000000, 0.0000236000000000 ] - [ 0.0003893600000000, 0.0000195700000000, 0.0000088600000000 ] - [ 0.0001979300000000, 0.0004226300000000, -0.0005663600000000 ] - [ 0.0003748800000000, -0.0000649400000000, -0.0001925600000000 ] - [ -0.0000508100000000, 0.0001187200000000, 0.0001803700000000 ] - [ 0.0000247800000000, 0.0000543800000000, 0.0001539200000000 ] - [ -0.0008642200000000, -0.0000894300000000, -0.0011003800000000 ] - [ -0.0000373200000000, -0.0000652200000000, -0.0000372600000000 ] - [ -0.0003393300000000, 0.0001309200000000, -0.0000253500000000 ] - [ -0.0002781800000000, 0.0000569200000000, 0.0000036300000000 ] - [ -0.0026088100000000, -0.0077449600000000, 0.0038888200000000 ] - [ 0.0002057400000000, -0.0005365100000000, -0.0020257200000000 ] - [ 0.0004624700000000, -0.0007639900000000, -0.0019179500000000 ] - [ 0.0003964500000000, -0.0007604400000000, -0.0018931600000000 ] - [ 0.0438121700000000, 0.0187728700000000, -0.0471559800000000 ] - [ -0.0029540000000000, 0.0049527700000000, 0.0001337200000000 ] - [ -0.0025317100000000, 0.0049610700000000, 0.0000313900000000 ] - [ -0.0026047900000000, 0.0049802100000000, 0.0000560300000000 ] - [ 0.0000707300000000, 0.0009437600000000, 0.0030883400000000 ] - [ -0.0007055000000000, 0.0007572500000000, 0.0020374000000000 ] - [ -0.0003957600000000, 0.0006687700000000, 0.0019205000000000 ] - [ -0.0004279000000000, 0.0006870300000000, 0.0019295700000000 ] - [ 0.0006735800000000, 0.0013283500000000, 0.0017292500000000 ] - [ 0.0003548400000000, 0.0007438800000000, 0.0018866300000000 ] - [ 0.0004342300000000, 0.0006174800000000, 0.0019297600000000 ] - [ 0.0003341800000000, 0.0006358700000000, 0.0019431600000000 ] - [ 0.0025808500000000, 0.0048687900000000, -0.0002281600000000 ] - [ 0.0025457000000000, 0.0050175200000000, -0.0000115600000000 ] - [ 0.0027351200000000, 0.0050728300000000, -0.0002237100000000 ] - [ 0.0022250300000000, 0.0045649700000000, -0.0000132100000000 ] - [ -0.0004848500000000, -0.0014126600000000, -0.0012363900000000 ] - [ -0.0004821600000000, -0.0006677800000000, -0.0019922700000000 ] - [ -0.0003818600000000, -0.0007534600000000, -0.0018388500000000 ] - [ -0.0004632900000000, -0.0007760500000000, -0.0018923700000000 ] - [ 0.0003737500000000, -0.0006711000000000, 0.0019129100000000 ] - [ 0.0003026000000000, -0.0006488200000000, 0.0020286300000000 ] - [ 0.0004354800000000, -0.0007772300000000, 0.0018817800000000 ] - [ 0.0004275000000000, -0.0007335800000000, 0.0019116500000000 ] - [ -0.0025385700000000, 0.0050130000000000, 0.0000789400000000 ] - [ -0.0026157800000000, 0.0051431800000000, 0.0000793800000000 ] - [ -0.0025621900000000, 0.0049694800000000, -0.0000428100000000 ] - [ -0.0025778200000000, 0.0049864200000000, -0.0000465100000000 ] - [ -0.0051780300000000, 0.0033782000000000, 0.0014645700000000 ] - [ -0.0008257400000000, 0.0008547100000000, -0.0021992100000000 ] - [ -0.0004009000000000, 0.0006736000000000, -0.0019386400000000 ] - [ -0.0004162100000000, 0.0006802100000000, -0.0019269700000000 ] - [ 0.0027990000000000, -0.0048446600000000, -0.0007291900000000 ] - [ 0.0019443500000000, -0.0051036800000000, -0.0005531100000000 ] - [ 0.0025793000000000, -0.0050522500000000, 0.0000327900000000 ] - [ 0.0025412100000000, -0.0050601800000000, 0.0000291300000000 ] - [ -0.0023196300000000, -0.0050884300000000, -0.0000378500000000 ] - [ -0.0027885000000000, -0.0049677900000000, -0.0000998800000000 ] - [ -0.0024461300000000, -0.0049654100000000, -0.0001528200000000 ] - [ -0.0026152500000000, -0.0050317900000000, -0.0000520200000000 ] - [ 0.0005370000000000, 0.0007352600000000, -0.0020153300000000 ] - [ 0.0002312600000000, 0.0006069500000000, -0.0018086700000000 ] - [ 0.0003687800000000, 0.0005468500000000, -0.0019039100000000 ] - [ 0.0004101900000000, 0.0007628000000000, -0.0018560300000000 ] - [ 0.0001329100000000, -0.0014521900000000, 0.0018352200000000 ] - [ -0.0006491700000000, -0.0008111900000000, 0.0020659500000000 ] - [ -0.0003522600000000, -0.0006138700000000, 0.0018751000000000 ] - [ -0.0004309100000000, -0.0007145300000000, 0.0019146300000000 ] - [ -0.0026995400000000, -0.0050630500000000, 0.0001711000000000 ] - [ -0.0026671500000000, -0.0049259300000000, 0.0001765800000000 ] - [ -0.0024985000000000, -0.0050076600000000, 0.0000498900000000 ] - [ -0.0026184400000000, -0.0050781400000000, 0.0000505500000000 ] - [ 0.0021391400000000, -0.0048001100000000, 0.0021247700000000 ] - [ 0.0023939000000000, -0.0049815100000000, 0.0000461200000000 ] - [ 0.0025975100000000, -0.0050599000000000, -0.0000386000000000 ] - [ 0.0025343000000000, -0.0050485800000000, -0.0000299200000000 ] - [ 0.0027755000000000, 0.0049360700000000, 0.0001920300000000 ] - [ 0.0024728500000000, 0.0049889300000000, 0.0000233500000000 ] - [ 0.0027427700000000, 0.0049534300000000, 0.0001924500000000 ] - [ 0.0024790000000000, 0.0050372900000000, 0.0000266400000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0002811100000000, 0.0000638900000000, 0.0000967500000000 ] - [ -0.0001876100000000, -0.0001478500000000, -0.0001719000000000 ] - [ -0.0000109800000000, -0.0005073500000000, 0.0002730700000000 ] - [ -0.0001728100000000, 0.0000957300000000, -0.0000393700000000 ] - [ 0.0402068200000000, 0.0087802100000000, -0.0336208400000000 ] - [ -0.0008798700000000, 0.0000224000000000, -0.0005651400000000 ] - [ 0.0000657800000000, -0.0000915000000000, -0.0001910600000000 ] - [ -0.0000398300000000, -0.0000927500000000, -0.0001647800000000 ] - [ -0.0026348300000000, -0.0021745100000000, -0.0010831000000000 ] - [ -0.0008796600000000, 0.0003487900000000, -0.0006974400000000 ] - [ -0.0002744900000000, -0.0000540800000000, 0.0000043000000000 ] - [ -0.0003383500000000, -0.0001217500000000, -0.0000135800000000 ] - [ 0.0001350100000000, -0.0000823000000000, 0.0010550000000000 ] - [ 0.0002524300000000, 0.0000932100000000, 0.0000031900000000 ] - [ 0.0004033300000000, 0.0000188000000000, 0.0000308200000000 ] - [ 0.0002420000000000, -0.0000815300000000, 0.0000257800000000 ] - [ 0.0002111200000000, 0.0000514100000000, -0.0005432900000000 ] - [ -0.0000751500000000, 0.0000361900000000, 0.0001488500000000 ] - [ 0.0002562700000000, -0.0002942300000000, -0.0002735800000000 ] - [ -0.0004753700000000, -0.0001339300000000, 0.0001852000000000 ] - [ 0.0003148200000000, 0.0026048100000000, -0.0021159200000000 ] - [ 0.0000624500000000, 0.0000307600000000, -0.0000207800000000 ] - [ 0.0003873800000000, -0.0001402300000000, -0.0000238500000000 ] - [ 0.0002441900000000, -0.0000192500000000, -0.0000083000000000 ] - [ -0.0002135200000000, -0.0004280700000000, 0.0009090800000000 ] - [ -0.0003751200000000, 0.0000613900000000, 0.0005284100000000 ] - [ 0.0000489300000000, -0.0001242200000000, 0.0001538900000000 ] - [ -0.0000264900000000, -0.0000602900000000, 0.0001811700000000 ] - [ 0.0002353100000000, 0.0000864600000000, 0.0011047600000000 ] - [ -0.0005978100000000, 0.0000647700000000, 0.0000371700000000 ] - [ -0.0002943000000000, -0.0001308500000000, 0.0000251900000000 ] - [ -0.0003550900000000, -0.0000566800000000, -0.0000040200000000 ] - [ 0.0033987800000000, 0.0062333900000000, -0.0076603300000000 ] - [ 0.0006334400000000, -0.0008777900000000, -0.0018100700000000 ] - [ 0.0003765800000000, -0.0006533900000000, -0.0019153100000000 ] - [ 0.0004385000000000, -0.0006519900000000, -0.0019454200000000 ] - [ -0.0476253800000000, -0.0084273600000000, 0.0468155100000000 ] - [ -0.0021836700000000, 0.0050682800000000, -0.0000460900000000 ] - [ -0.0026019700000000, 0.0050630800000000, 0.0000523100000000 ] - [ -0.0025358600000000, 0.0050436500000000, 0.0000316200000000 ] - [ -0.0008982400000000, 0.0004864100000000, 0.0007712900000000 ] - [ -0.0001323800000000, 0.0006573300000000, 0.0017990600000000 ] - [ -0.0004426000000000, 0.0007531200000000, 0.0019112900000000 ] - [ -0.0004101200000000, 0.0007298600000000, 0.0019067700000000 ] - [ 0.0001606900000000, 0.0000808200000000, 0.0021143000000000 ] - [ 0.0004848100000000, 0.0006726900000000, 0.0019479800000000 ] - [ 0.0004059900000000, 0.0008037500000000, 0.0019018400000000 ] - [ 0.0005038400000000, 0.0007782800000000, 0.0018939900000000 ] - [ 0.0025585400000000, 0.0051539200000000, 0.0001413200000000 ] - [ 0.0025853400000000, 0.0050076200000000, -0.0000714300000000 ] - [ 0.0023958000000000, 0.0049501900000000, 0.0001447800000000 ] - [ 0.0029113900000000, 0.0054521400000000, -0.0000736800000000 ] - [ -0.0003483600000000, 0.0000138300000000, -0.0026085900000000 ] - [ -0.0003537300000000, -0.0007471500000000, -0.0018460800000000 ] - [ -0.0004556600000000, -0.0006662500000000, -0.0019947000000000 ] - [ -0.0003749600000000, -0.0006390500000000, -0.0019413100000000 ] - [ 0.0004680700000000, -0.0007509600000000, 0.0019185400000000 ] - [ 0.0005343800000000, -0.0007674000000000, 0.0018075700000000 ] - [ 0.0004048200000000, -0.0006447800000000, 0.0019508400000000 ] - [ 0.0004109000000000, -0.0006820100000000, 0.0019256700000000 ] - [ -0.0025958500000000, 0.0050085800000000, -0.0001670900000000 ] - [ -0.0025257000000000, 0.0048781200000000, -0.0001671800000000 ] - [ -0.0025696100000000, 0.0050545200000000, -0.0000390700000000 ] - [ -0.0025598500000000, 0.0050367700000000, -0.0000402300000000 ] - [ 0.0042879800000000, -0.0019273100000000, -0.0052715800000000 ] - [ -0.0000098800000000, 0.0005599000000000, -0.0016383700000000 ] - [ -0.0004387800000000, 0.0007463400000000, -0.0018956300000000 ] - [ -0.0004217800000000, 0.0007324900000000, -0.0019117400000000 ] - [ 0.0023800600000000, -0.0051724600000000, 0.0008218700000000 ] - [ 0.0031907900000000, -0.0049147100000000, 0.0006463100000000 ] - [ 0.0025551700000000, -0.0049705800000000, 0.0000511500000000 ] - [ 0.0025982900000000, -0.0049595000000000, 0.0000606000000000 ] - [ -0.0028137800000000, -0.0049351900000000, -0.0000422200000000 ] - [ -0.0023490000000000, -0.0050555900000000, 0.0000151200000000 ] - [ -0.0026914500000000, -0.0050517000000000, 0.0000627600000000 ] - [ -0.0025199500000000, -0.0049907000000000, -0.0000318300000000 ] - [ 0.0003023000000000, 0.0006832800000000, -0.0018172600000000 ] - [ 0.0006056400000000, 0.0008127100000000, -0.0020254600000000 ] - [ 0.0004697800000000, 0.0008750900000000, -0.0019317700000000 ] - [ 0.0004254700000000, 0.0006495100000000, -0.0019811700000000 ] - [ -0.0009753300000000, 0.0000359100000000, 0.0020021500000000 ] - [ -0.0001921400000000, -0.0006056300000000, 0.0017738700000000 ] - [ -0.0004841200000000, -0.0007972500000000, 0.0019648900000000 ] - [ -0.0004074000000000, -0.0007024900000000, 0.0019211100000000 ] - [ -0.0024329400000000, -0.0049580500000000, -0.0000881600000000 ] - [ -0.0024758000000000, -0.0050961900000000, -0.0000873300000000 ] - [ -0.0026354800000000, -0.0050158500000000, 0.0000342500000000 ] - [ -0.0025179300000000, -0.0049436000000000, 0.0000345400000000 ] - [ 0.0030118500000000, -0.0052330800000000, -0.0022788700000000 ] - [ 0.0027454000000000, -0.0050420500000000, -0.0001316400000000 ] - [ 0.0025352900000000, -0.0049639000000000, -0.0000429400000000 ] - [ 0.0026053100000000, -0.0049724000000000, -0.0000578800000000 ] - [ 0.0023597700000000, 0.0050863500000000, -0.0001069000000000 ] - [ 0.0026638900000000, 0.0050336300000000, 0.0000635000000000 ] - [ 0.0023917700000000, 0.0050736600000000, -0.0001089800000000 ] - [ 0.0026634300000000, 0.0049836600000000, 0.0000638300000000 ]