# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7ec3de44-79ae-499d-ac91-c9b1d9172f76/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 LiInGeO4 / Pnma (62) / materials id 17854](https://mdr.nims.go.jp/datasets/a663628f-4e67-485b-a029-29873e64b462) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.750741600000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.077815990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.002175290000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: O # 5 coordinates: [ 0.665554590000000, 0.530793070000000, 0.771326420000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.334445410000000, 0.469206930000000, 0.228673580000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.165554590000000, 0.530793070000000, 0.728673580000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.665554590000000, 0.969206930000000, 0.771326420000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.834445410000000, 0.030793070000000, 0.271326420000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.907231790000000, 0.250000000000000, 0.787841710000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.834445410000000, 0.469206930000000, 0.271326420000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.334445410000000, 0.030793070000000, 0.228673580000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.092768210000000, 0.750000000000000, 0.212158290000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.407231790000000, 0.250000000000000, 0.712158290000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.439714320000000, 0.750000000000000, 0.786533960000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.592768210000000, 0.750000000000000, 0.287841710000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.939714320000000, 0.750000000000000, 0.713466040000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.060285680000000, 0.250000000000000, 0.286533960000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.560285680000000, 0.250000000000000, 0.213466040000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.165554590000000, 0.969206930000000, 0.728673580000000 ] mass: 15.999400 - symbol: Ge # 21 coordinates: [ 0.085986160000000, 0.750000000000000, 0.558400220000000 ] mass: 72.640000 - symbol: Ge # 22 coordinates: [ 0.585986160000000, 0.750000000000000, 0.941599780000000 ] mass: 72.640000 - symbol: Ge # 23 coordinates: [ 0.914013840000000, 0.250000000000000, 0.441599780000000 ] mass: 72.640000 - symbol: Ge # 24 coordinates: [ 0.414013840000000, 0.250000000000000, 0.058400220000000 ] mass: 72.640000 - symbol: In # 25 coordinates: [ 0.271554640000000, 0.750000000000000, 0.007564660000000 ] mass: 114.818000 - symbol: In # 26 coordinates: [ 0.771554640000000, 0.750000000000000, 0.492435340000000 ] mass: 114.818000 - symbol: In # 27 coordinates: [ 0.728445360000000, 0.250000000000000, 0.992435340000000 ] mass: 114.818000 - symbol: In # 28 coordinates: [ 0.228445360000000, 0.250000000000000, 0.507564660000000 ] mass: 114.818000 reciprocal_lattice: # without 2pi - [ 0.093016838949975, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.164532786389935, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.199913026238631 ] # c*unit_cell: lattice: - [ 10.750741600000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.077815990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.002175290000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.665554590000000, 0.530793070000000, 0.771326420000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.334445410000000, 0.469206930000000, 0.228673580000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.165554590000000, 0.530793070000000, 0.728673580000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.665554590000000, 0.969206930000000, 0.771326420000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.834445410000000, 0.030793070000000, 0.271326420000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.907231790000000, 0.250000000000000, 0.787841710000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.834445410000000, 0.469206930000000, 0.271326420000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.334445410000000, 0.030793070000000, 0.228673580000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.092768210000000, 0.750000000000000, 0.212158290000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.407231790000000, 0.250000000000000, 0.712158290000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.439714320000000, 0.750000000000000, 0.786533960000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.592768210000000, 0.750000000000000, 0.287841710000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.939714320000000, 0.750000000000000, 0.713466040000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.060285680000000, 0.250000000000000, 0.286533960000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.560285680000000, 0.250000000000000, 0.213466040000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.165554590000000, 0.969206930000000, 0.728673580000000 ] mass: 15.999400 reduced_to: 20 - symbol: Ge # 21 coordinates: [ 0.085986160000000, 0.750000000000000, 0.558400220000000 ] mass: 72.640000 reduced_to: 21 - symbol: Ge # 22 coordinates: [ 0.585986160000000, 0.750000000000000, 0.941599780000000 ] mass: 72.640000 reduced_to: 22 - symbol: Ge # 23 coordinates: [ 0.914013840000000, 0.250000000000000, 0.441599780000000 ] mass: 72.640000 reduced_to: 23 - symbol: Ge # 24 coordinates: [ 0.414013840000000, 0.250000000000000, 0.058400220000000 ] mass: 72.640000 reduced_to: 24 - symbol: In # 25 coordinates: [ 0.271554640000000, 0.750000000000000, 0.007564660000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 26 coordinates: [ 0.771554640000000, 0.750000000000000, 0.492435340000000 ] mass: 114.818000 reduced_to: 26 - symbol: In # 27 coordinates: [ 0.728445360000000, 0.250000000000000, 0.992435340000000 ] mass: 114.818000 reduced_to: 27 - symbol: In # 28 coordinates: [ 0.228445360000000, 0.250000000000000, 0.507564660000000 ] mass: 114.818000 reduced_to: 28supercell: lattice: - [ 10.750741600000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.155631980000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.004350580000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.665554590000000, 0.265396535000000, 0.385663210000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.665554590000000, 0.765396535000000, 0.385663210000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.665554590000000, 0.265396535000000, 0.885663210000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.665554590000000, 0.765396535000000, 0.885663210000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.334445410000000, 0.234603465000000, 0.114336790000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.334445410000000, 0.734603465000000, 0.114336790000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.334445410000000, 0.234603465000000, 0.614336790000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.334445410000000, 0.734603465000000, 0.614336790000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.165554590000000, 0.265396535000000, 0.364336790000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.165554590000000, 0.765396535000000, 0.364336790000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.165554590000000, 0.265396535000000, 0.864336790000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.165554590000000, 0.765396535000000, 0.864336790000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.665554590000000, 0.484603465000000, 0.385663210000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.665554590000000, 0.984603465000000, 0.385663210000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.665554590000000, 0.484603465000000, 0.885663210000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.665554590000000, 0.984603465000000, 0.885663210000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.834445410000000, 0.015396535000000, 0.135663210000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.834445410000000, 0.515396535000000, 0.135663210000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.834445410000000, 0.015396535000000, 0.635663210000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.834445410000000, 0.515396535000000, 0.635663210000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.907231790000000, 0.125000000000000, 0.393920855000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.907231790000000, 0.625000000000000, 0.393920855000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.907231790000000, 0.125000000000000, 0.893920855000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.907231790000000, 0.625000000000000, 0.893920855000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.834445410000000, 0.234603465000000, 0.135663210000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.834445410000000, 0.734603465000000, 0.135663210000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.834445410000000, 0.234603465000000, 0.635663210000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.834445410000000, 0.734603465000000, 0.635663210000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.334445410000000, 0.015396535000000, 0.114336790000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.334445410000000, 0.515396535000000, 0.114336790000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.334445410000000, 0.015396535000000, 0.614336790000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.334445410000000, 0.515396535000000, 0.614336790000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.092768210000000, 0.375000000000000, 0.106079145000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.092768210000000, 0.875000000000000, 0.106079145000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.092768210000000, 0.375000000000000, 0.606079145000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.092768210000000, 0.875000000000000, 0.606079145000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.407231790000000, 0.125000000000000, 0.356079145000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.407231790000000, 0.625000000000000, 0.356079145000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.407231790000000, 0.125000000000000, 0.856079145000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.407231790000000, 0.625000000000000, 0.856079145000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.439714320000000, 0.375000000000000, 0.393266980000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.439714320000000, 0.875000000000000, 0.393266980000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.439714320000000, 0.375000000000000, 0.893266980000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.439714320000000, 0.875000000000000, 0.893266980000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.592768210000000, 0.375000000000000, 0.143920855000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.592768210000000, 0.875000000000000, 0.143920855000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.592768210000000, 0.375000000000000, 0.643920855000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.592768210000000, 0.875000000000000, 0.643920855000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.939714320000000, 0.375000000000000, 0.356733020000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.939714320000000, 0.875000000000000, 0.356733020000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.939714320000000, 0.375000000000000, 0.856733020000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.939714320000000, 0.875000000000000, 0.856733020000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.060285680000000, 0.125000000000000, 0.143266980000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.060285680000000, 0.625000000000000, 0.143266980000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.060285680000000, 0.125000000000000, 0.643266980000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.060285680000000, 0.625000000000000, 0.643266980000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.560285680000000, 0.125000000000000, 0.106733020000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.560285680000000, 0.625000000000000, 0.106733020000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.560285680000000, 0.125000000000000, 0.606733020000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.560285680000000, 0.625000000000000, 0.606733020000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.165554590000000, 0.484603465000000, 0.364336790000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.165554590000000, 0.984603465000000, 0.364336790000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.165554590000000, 0.484603465000000, 0.864336790000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.165554590000000, 0.984603465000000, 0.864336790000000 ] mass: 15.999400 reduced_to: 77 - symbol: Ge # 81 coordinates: [ 0.085986160000000, 0.375000000000000, 0.279200110000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 82 coordinates: [ 0.085986160000000, 0.875000000000000, 0.279200110000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 83 coordinates: [ 0.085986160000000, 0.375000000000000, 0.779200110000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 84 coordinates: [ 0.085986160000000, 0.875000000000000, 0.779200110000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 85 coordinates: [ 0.585986160000000, 0.375000000000000, 0.470799890000000 ] mass: 72.640000 reduced_to: 85 - symbol: Ge # 86 coordinates: [ 0.585986160000000, 0.875000000000000, 0.470799890000000 ] mass: 72.640000 reduced_to: 85 - symbol: Ge # 87 coordinates: [ 0.585986160000000, 0.375000000000000, 0.970799890000000 ] mass: 72.640000 reduced_to: 85 - symbol: Ge # 88 coordinates: [ 0.585986160000000, 0.875000000000000, 0.970799890000000 ] mass: 72.640000 reduced_to: 85 - symbol: Ge # 89 coordinates: [ 0.914013840000000, 0.125000000000000, 0.220799890000000 ] mass: 72.640000 reduced_to: 89 - symbol: Ge # 90 coordinates: [ 0.914013840000000, 0.625000000000000, 0.220799890000000 ] mass: 72.640000 reduced_to: 89 - symbol: Ge # 91 coordinates: [ 0.914013840000000, 0.125000000000000, 0.720799890000000 ] mass: 72.640000 reduced_to: 89 - symbol: Ge # 92 coordinates: [ 0.914013840000000, 0.625000000000000, 0.720799890000000 ] mass: 72.640000 reduced_to: 89 - symbol: Ge # 93 coordinates: [ 0.414013840000000, 0.125000000000000, 0.029200110000000 ] mass: 72.640000 reduced_to: 93 - symbol: Ge # 94 coordinates: [ 0.414013840000000, 0.625000000000000, 0.029200110000000 ] mass: 72.640000 reduced_to: 93 - symbol: Ge # 95 coordinates: [ 0.414013840000000, 0.125000000000000, 0.529200110000000 ] mass: 72.640000 reduced_to: 93 - symbol: Ge # 96 coordinates: [ 0.414013840000000, 0.625000000000000, 0.529200110000000 ] mass: 72.640000 reduced_to: 93 - symbol: In # 97 coordinates: [ 0.271554640000000, 0.375000000000000, 0.003782330000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 98 coordinates: [ 0.271554640000000, 0.875000000000000, 0.003782330000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 99 coordinates: [ 0.271554640000000, 0.375000000000000, 0.503782330000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 100 coordinates: [ 0.271554640000000, 0.875000000000000, 0.503782330000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 101 coordinates: [ 0.771554640000000, 0.375000000000000, 0.246217670000000 ] mass: 114.818000 reduced_to: 101 - symbol: In # 102 coordinates: [ 0.771554640000000, 0.875000000000000, 0.246217670000000 ] mass: 114.818000 reduced_to: 101 - symbol: In # 103 coordinates: [ 0.771554640000000, 0.375000000000000, 0.746217670000000 ] mass: 114.818000 reduced_to: 101 - symbol: In # 104 coordinates: [ 0.771554640000000, 0.875000000000000, 0.746217670000000 ] mass: 114.818000 reduced_to: 101 - symbol: In # 105 coordinates: [ 0.728445360000000, 0.125000000000000, 0.496217670000000 ] mass: 114.818000 reduced_to: 105 - symbol: In # 106 coordinates: [ 0.728445360000000, 0.625000000000000, 0.496217670000000 ] mass: 114.818000 reduced_to: 105 - symbol: In # 107 coordinates: [ 0.728445360000000, 0.125000000000000, 0.996217670000000 ] mass: 114.818000 reduced_to: 105 - symbol: In # 108 coordinates: [ 0.728445360000000, 0.625000000000000, 0.996217670000000 ] mass: 114.818000 reduced_to: 105 - symbol: In # 109 coordinates: [ 0.228445360000000, 0.125000000000000, 0.253782330000000 ] mass: 114.818000 reduced_to: 109 - symbol: In # 110 coordinates: [ 0.228445360000000, 0.625000000000000, 0.253782330000000 ] mass: 114.818000 reduced_to: 109 - symbol: In # 111 coordinates: [ 0.228445360000000, 0.125000000000000, 0.753782330000000 ] mass: 114.818000 reduced_to: 109 - symbol: In # 112 coordinates: [ 0.228445360000000, 0.625000000000000, 0.753782330000000 ] mass: 114.818000 reduced_to: 109born_effective_charge:- # 1 (Li) - [ 1.033969740000000, -0.210996400000000, 0.004888310000000 ] - [ -0.129126380000000, 1.072191140000000, 0.094738670000000 ] - [ 0.068218030000000, 0.059912730000000, 1.303532570000000 ]- # 2 (Li) - [ 1.033969740000000, -0.210996400000000, -0.004888310000000 ] - [ -0.129126380000000, 1.072191140000000, -0.094738670000000 ] - [ -0.068218030000000, -0.059912730000000, 1.303532570000000 ]- # 3 (Li) - [ 1.033969740000000, 0.210996400000000, 0.004888310000000 ] - [ 0.129126380000000, 1.072191140000000, -0.094738670000000 ] - [ 0.068218030000000, -0.059912730000000, 1.303532570000000 ]- # 4 (Li) - [ 1.033969740000000, 0.210996400000000, -0.004888310000000 ] - [ 0.129126380000000, 1.072191140000000, 0.094738670000000 ] - [ -0.068218030000000, 0.059912730000000, 1.303532570000000 ]- # 5 (O) - [ -1.757615580000000, 0.274736610000000, 0.297986860000000 ] - [ 0.396645370000000, -2.344755380000000, 0.126264700000000 ] - [ 0.309968500000000, 0.183237780000000, -1.782289130000000 ]- # 6 (O) - [ -1.757615580000000, 0.274736610000000, 0.297986860000000 ] - [ 0.396645370000000, -2.344755380000000, 0.126264700000000 ] - [ 0.309968500000000, 0.183237780000000, -1.782289130000000 ]- # 7 (O) - [ -1.757615580000000, 0.274736610000000, -0.297986860000000 ] - [ 0.396645370000000, -2.344755380000000, -0.126264700000000 ] - [ -0.309968500000000, -0.183237780000000, -1.782289130000000 ]- # 8 (O) - [ -1.757615580000000, -0.274736610000000, 0.297986860000000 ] - [ -0.396645370000000, -2.344755380000000, -0.126264700000000 ] - [ 0.309968500000000, -0.183237780000000, -1.782289130000000 ]- # 9 (O) - [ -1.757615580000000, -0.274736610000000, -0.297986860000000 ] - [ -0.396645370000000, -2.344755380000000, 0.126264700000000 ] - [ -0.309968500000000, 0.183237780000000, -1.782289130000000 ]- # 10 (O) - [ -1.635752640000000, 0.000000000000000, 0.303290760000000 ] - [ 0.000000000000000, -1.380203920000000, 0.000000000000000 ] - [ 0.357025080000000, 0.000000000000000, -2.389093000000000 ]- # 11 (O) - [ -1.757615580000000, 0.274736610000000, -0.297986860000000 ] - [ 0.396645370000000, -2.344755380000000, -0.126264700000000 ] - [ -0.309968500000000, -0.183237780000000, -1.782289130000000 ]- # 12 (O) - [ -1.757615580000000, -0.274736610000000, 0.297986860000000 ] - [ -0.396645370000000, -2.344755380000000, -0.126264700000000 ] - [ 0.309968500000000, -0.183237780000000, -1.782289130000000 ]- # 13 (O) - [ -1.635752640000000, 0.000000000000000, 0.303290760000000 ] - [ 0.000000000000000, -1.380203920000000, 0.000000000000000 ] - [ 0.357025080000000, 0.000000000000000, -2.389093000000000 ]- # 14 (O) - [ -1.635752640000000, 0.000000000000000, -0.303290760000000 ] - [ 0.000000000000000, -1.380203920000000, 0.000000000000000 ] - [ -0.357025080000000, 0.000000000000000, -2.389093000000000 ]- # 15 (O) - [ -2.594932120000000, 0.000000000000000, -0.059864620000000 ] - [ 0.000000000000000, -1.461859040000000, 0.000000000000000 ] - [ 0.113464870000000, 0.000000000000000, -1.497118080000000 ]- # 16 (O) - [ -1.635752640000000, 0.000000000000000, -0.303290760000000 ] - [ 0.000000000000000, -1.380203920000000, 0.000000000000000 ] - [ -0.357025080000000, 0.000000000000000, -2.389093000000000 ]- # 17 (O) - [ -2.594932120000000, 0.000000000000000, 0.059864620000000 ] - [ 0.000000000000000, -1.461859040000000, 0.000000000000000 ] - [ -0.113464870000000, 0.000000000000000, -1.497118080000000 ]- # 18 (O) - [ -2.594932120000000, 0.000000000000000, 0.059864620000000 ] - [ 0.000000000000000, -1.461859040000000, 0.000000000000000 ] - [ -0.113464870000000, 0.000000000000000, -1.497118080000000 ]- # 19 (O) - [ -2.594932120000000, 0.000000000000000, -0.059864620000000 ] - [ 0.000000000000000, -1.461859040000000, 0.000000000000000 ] - [ 0.113464870000000, 0.000000000000000, -1.497118080000000 ]- # 20 (O) - [ -1.757615580000000, -0.274736610000000, -0.297986860000000 ] - [ -0.396645370000000, -2.344755380000000, 0.126264700000000 ] - [ -0.309968500000000, 0.183237780000000, -1.782289130000000 ]- # 21 (Ge) - [ 3.220213530000000, 0.000000000000000, -0.172631280000000 ] - [ 0.000000000000000, 3.046322340000000, 0.000000000000000 ] - [ 0.324293200000000, 0.000000000000000, 3.028972960000000 ]- # 22 (Ge) - [ 3.220213530000000, 0.000000000000000, 0.172631280000000 ] - [ 0.000000000000000, 3.046322340000000, 0.000000000000000 ] - [ -0.324293200000000, 0.000000000000000, 3.028972960000000 ]- # 23 (Ge) - [ 3.220213530000000, 0.000000000000000, -0.172631280000000 ] - [ 0.000000000000000, 3.046322340000000, 0.000000000000000 ] - [ 0.324293200000000, 0.000000000000000, 3.028972960000000 ]- # 24 (Ge) - [ 3.220213530000000, 0.000000000000000, 0.172631280000000 ] - [ 0.000000000000000, 3.046322340000000, 0.000000000000000 ] - [ -0.324293200000000, 0.000000000000000, 3.028972960000000 ]- # 25 (In) - [ 3.491732660000000, 0.000000000000000, 0.015954240000000 ] - [ 0.000000000000000, 3.413060240000000, 0.000000000000000 ] - [ 0.106697960000000, 0.000000000000000, 3.118283790000000 ]- # 26 (In) - [ 3.491732660000000, 0.000000000000000, -0.015954240000000 ] - [ 0.000000000000000, 3.413060240000000, 0.000000000000000 ] - [ -0.106697960000000, 0.000000000000000, 3.118283790000000 ]- # 27 (In) - [ 3.491732660000000, 0.000000000000000, 0.015954240000000 ] - [ 0.000000000000000, 3.413060240000000, 0.000000000000000 ] - [ 0.106697960000000, 0.000000000000000, 3.118283790000000 ]- # 28 (In) - [ 3.491732660000000, 0.000000000000000, -0.015954240000000 ] - [ 0.000000000000000, 3.413060240000000, 0.000000000000000 ] - [ -0.106697960000000, 0.000000000000000, 3.118283790000000 ]dielectric_constant: - [ 3.824003290000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.755403580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.740303430000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0190791400000000, 0.0105419300000000, 0.0019540900000000 ] - [ -0.0002507200000000, -0.0000746900000000, -0.0001136400000000 ] - [ -0.0006050700000000, 0.0002681400000000, 0.0000800000000000 ] - [ -0.0001445100000000, -0.0000418400000000, -0.0000002200000000 ] - [ 0.0007700500000000, -0.0000913500000000, 0.0000694800000000 ] - [ 0.0001547000000000, -0.0000627300000000, -0.0000213600000000 ] - [ 0.0007683700000000, -0.0000911800000000, 0.0000663100000000 ] - [ 0.0001548900000000, -0.0000626900000000, -0.0000219000000000 ] - [ -0.0015918000000000, 0.0000839400000000, -0.0005351000000000 ] - [ -0.0015915500000000, 0.0001013600000000, -0.0005362700000000 ] - [ -0.0003797200000000, -0.0001169900000000, 0.0000587400000000 ] - [ -0.0003788400000000, -0.0001165400000000, 0.0000587900000000 ] - [ 0.0003306900000000, 0.0000236700000000, -0.0000266100000000 ] - [ 0.0003512900000000, 0.0001296700000000, -0.0000352200000000 ] - [ 0.0003519400000000, 0.0001306200000000, -0.0000362000000000 ] - [ 0.0003301300000000, 0.0000224700000000, -0.0000280100000000 ] - [ -0.0002169300000000, -0.0000306500000000, -0.0000541300000000 ] - [ -0.0000254300000000, -0.0005119200000000, -0.0000520200000000 ] - [ -0.0005948700000000, 0.0004905100000000, -0.0001831900000000 ] - [ -0.0003749000000000, -0.0007859000000000, -0.0002077800000000 ] - [ -0.0006453800000000, -0.0002747500000000, 0.0001073500000000 ] - [ -0.0008631600000000, 0.0010047300000000, 0.0001313600000000 ] - [ -0.0002961800000000, 0.0000028900000000, 0.0002662800000000 ] - [ -0.0004883800000000, 0.0004836100000000, 0.0002638900000000 ] - [ 0.0001885800000000, -0.0006668200000000, -0.0001452600000000 ] - [ -0.0001722200000000, 0.0004289800000000, -0.0010651800000000 ] - [ 0.0006402400000000, -0.0012182200000000, 0.0005748500000000 ] - [ 0.0012399600000000, 0.0017783300000000, 0.0010196100000000 ] - [ 0.0000421500000000, 0.0003583400000000, -0.0001351800000000 ] - [ -0.0007349200000000, 0.0000030200000000, 0.0006661200000000 ] - [ -0.0000082200000000, 0.0004476000000000, -0.0001310100000000 ] - [ -0.0019757000000000, -0.0006807900000000, -0.0007270200000000 ] - [ -0.0010115400000000, 0.0016961600000000, 0.0054044100000000 ] - [ 0.0000841000000000, -0.0002811900000000, -0.0000834200000000 ] - [ -0.0001986200000000, -0.0003900400000000, -0.0013707300000000 ] - [ -0.0000243000000000, -0.0001919700000000, -0.0002071000000000 ] - [ 0.0023164700000000, 0.0007492200000000, 0.0003181300000000 ] - [ 0.0009814900000000, -0.0000279600000000, -0.0002103000000000 ] - [ 0.0046475900000000, 0.0004680800000000, -0.0019007700000000 ] - [ 0.0009183000000000, -0.0002121800000000, -0.0002545700000000 ] - [ 0.0009562700000000, 0.0022969400000000, 0.0006963500000000 ] - [ 0.0003657200000000, -0.0007004400000000, 0.0002578000000000 ] - [ -0.0004448300000000, 0.0009459100000000, -0.0013890200000000 ] - [ -0.0000872800000000, -0.0001634200000000, -0.0004652200000000 ] - [ -0.0022607800000000, -0.0011986900000000, -0.0004171200000000 ] - [ -0.0002797300000000, -0.0000667300000000, 0.0001852900000000 ] - [ -0.0010060900000000, -0.0005108700000000, 0.0009870900000000 ] - [ -0.0002284700000000, -0.0001557700000000, 0.0001805900000000 ] - [ -0.0003538300000000, -0.0002083100000000, 0.0001874400000000 ] - [ 0.0034494200000000, 0.0003773700000000, -0.0013928600000000 ] - [ -0.0002921800000000, -0.0000277200000000, 0.0002267600000000 ] - [ 0.0010473400000000, 0.0007539600000000, 0.0007432700000000 ] - [ 0.0001051800000000, -0.0001831500000000, 0.0000478700000000 ] - [ 0.0003547700000000, 0.0000973600000000, 0.0001225200000000 ] - [ -0.0007260000000000, -0.0004965600000000, -0.0000008100000000 ] - [ 0.0002776300000000, 0.0001443800000000, 0.0002192600000000 ] - [ -0.0003343100000000, -0.0000114000000000, -0.0003273700000000 ] - [ -0.0008543100000000, 0.0000061200000000, -0.0003482600000000 ] - [ -0.0005368200000000, -0.0000187500000000, -0.0002927500000000 ] - [ -0.0020592100000000, 0.0000758400000000, -0.0003987300000000 ] - [ -0.0009975100000000, 0.0001433800000000, -0.0002165900000000 ] - [ -0.0019997000000000, -0.0004935300000000, -0.0004368000000000 ] - [ -0.0009217100000000, 0.0000981500000000, -0.0003153200000000 ] - [ -0.0011716300000000, -0.0001824200000000, -0.0003831400000000 ] - [ 0.0006267800000000, 0.0001279700000000, 0.0003614100000000 ] - [ 0.0023630900000000, -0.0006195300000000, 0.0001497000000000 ] - [ 0.0007641600000000, 0.0005599300000000, 0.0002394800000000 ] - [ 0.0062367100000000, -0.0011936900000000, -0.0016096800000000 ] - [ 0.0061849300000000, -0.0011611100000000, -0.0022016100000000 ] - [ 0.0006600900000000, 0.0005576900000000, -0.0003870800000000 ] - [ 0.0022622000000000, -0.0006194900000000, -0.0004769100000000 ] - [ 0.0005232400000000, 0.0001263000000000, -0.0002600600000000 ] - [ -0.0021614200000000, 0.0000731200000000, 0.0002273500000000 ] - [ -0.0006405500000000, -0.0000189500000000, 0.0003322100000000 ] - [ -0.0009585800000000, 0.0000061000000000, 0.0002794000000000 ] - [ -0.0004368400000000, -0.0000116600000000, 0.0002953900000000 ] - [ 0.0002480300000000, 0.0003198800000000, 0.0001073800000000 ] - [ 0.0000759800000000, 0.0001215500000000, -0.0010480100000000 ] - [ 0.0003551700000000, 0.0002321400000000, 0.0002328800000000 ] - [ -0.0005489100000000, 0.0022111300000000, 0.0056396300000000 ] - [ -0.0012521300000000, 0.0003986600000000, -0.0001967200000000 ] - [ -0.0028740100000000, -0.0003717600000000, 0.0048396100000000 ] - [ -0.0019516500000000, 0.0002158900000000, -0.0006141300000000 ] - [ -0.0086406100000000, -0.0072568300000000, -0.0061701700000000 ] - [ -0.0001323500000000, -0.0002332000000000, 0.0005288400000000 ] - [ 0.0003641300000000, 0.0005113300000000, 0.0005179000000000 ] - [ 0.0001679900000000, -0.0004703300000000, 0.0003838800000000 ] - [ 0.0020968700000000, 0.0013092500000000, 0.0007829600000000 ] - [ -0.0072862900000000, -0.0072666300000000, -0.0052756000000000 ] - [ -0.0006617500000000, 0.0002145900000000, 0.0003048100000000 ] - [ -0.0015908000000000, -0.0003785100000000, 0.0057834700000000 ] - [ 0.0000306900000000, 0.0004039200000000, 0.0007273600000000 ] - [ 0.0033899500000000, 0.0013245000000000, -0.0001338000000000 ] - [ 0.0014491800000000, -0.0004687700000000, -0.0005367400000000 ] - [ 0.0016494500000000, 0.0005124500000000, -0.0003988200000000 ] - [ 0.0011514600000000, -0.0002307300000000, -0.0003907900000000 ] - [ 0.0004442400000000, 0.0004476600000000, 0.0003314900000000 ] - [ 0.0082426800000000, -0.0055859700000000, 0.0009096100000000 ] - [ 0.0003097200000000, 0.0001714000000000, 0.0004322200000000 ] - [ 0.0009903000000000, -0.0003485400000000, 0.0003686600000000 ] - [ 0.0004032600000000, -0.0007775000000000, -0.0008772300000000 ] - [ 0.0014425500000000, 0.0037697500000000, -0.0037093200000000 ] - [ 0.0004542800000000, -0.0008740900000000, -0.0002991800000000 ] - [ 0.0014996500000000, 0.0017844900000000, 0.0016146700000000 ] - [ 0.0005462100000000, -0.0003475300000000, -0.0004435100000000 ] - [ -0.0001365100000000, 0.0001716100000000, -0.0003803000000000 ] - [ 0.0077320600000000, -0.0055136200000000, 0.0000886100000000 ] - [ -0.0000007700000000, 0.0004449400000000, -0.0004845000000000 ] - [ 0.0010339700000000, 0.0017990100000000, 0.0024465100000000 ] - [ 0.0000033400000000, -0.0008719700000000, 0.0005170500000000 ] - [ 0.0009967700000000, 0.0037783500000000, -0.0029118000000000 ] - [ -0.0000467800000000, -0.0007777000000000, -0.0000639900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0105415500000000, -0.0286375100000000, -0.0030973800000000 ] - [ -0.0000746000000000, 0.0006774200000000, 0.0000768100000000 ] - [ 0.0002672000000000, -0.0009477900000000, -0.0000037000000000 ] - [ -0.0000414800000000, 0.0004844900000000, 0.0000763100000000 ] - [ -0.0000907000000000, -0.0002681600000000, 0.0000311200000000 ] - [ -0.0000633000000000, 0.0002969300000000, -0.0000181400000000 ] - [ -0.0000911500000000, -0.0002681700000000, 0.0000313200000000 ] - [ -0.0000636000000000, 0.0002971500000000, -0.0000181000000000 ] - [ -0.0000959000000000, 0.0048237100000000, 0.0000964800000000 ] - [ -0.0000897100000000, 0.0047525600000000, 0.0000940000000000 ] - [ 0.0001163000000000, 0.0002351000000000, 0.0000410600000000 ] - [ 0.0001169000000000, 0.0002374800000000, 0.0000406900000000 ] - [ -0.0000227900000000, -0.0000027100000000, 0.0000847700000000 ] - [ -0.0001300500000000, -0.0000279400000000, -0.0000764800000000 ] - [ -0.0001304200000000, -0.0000282900000000, -0.0000763500000000 ] - [ -0.0000232600000000, -0.0000024700000000, 0.0000844500000000 ] - [ 0.0005713000000000, -0.0006150600000000, -0.0002587300000000 ] - [ -0.0001199400000000, -0.0000261800000000, -0.0000983000000000 ] - [ 0.0011486300000000, -0.0014168200000000, -0.0001758600000000 ] - [ -0.0006661300000000, -0.0001423400000000, 0.0000670800000000 ] - [ -0.0009360900000000, 0.0003738700000000, 0.0003861700000000 ] - [ 0.0008745300000000, -0.0008955100000000, 0.0001475000000000 ] - [ -0.0003911000000000, 0.0004915700000000, 0.0002236700000000 ] - [ 0.0003008600000000, -0.0000982600000000, 0.0000632600000000 ] - [ -0.0003862900000000, -0.0015737900000000, -0.0008391900000000 ] - [ 0.0008024300000000, -0.0010221100000000, 0.0019280000000000 ] - [ -0.0006255800000000, -0.0013683300000000, 0.0008368600000000 ] - [ 0.0017241000000000, -0.0010614600000000, -0.0007191900000000 ] - [ 0.0000424300000000, -0.0003265400000000, -0.0001991800000000 ] - [ 0.0004867500000000, 0.0009702400000000, -0.0002720600000000 ] - [ 0.0000025200000000, -0.0006288200000000, -0.0002226600000000 ] - [ 0.0003515700000000, 0.0021195800000000, 0.0000816800000000 ] - [ 0.0012440300000000, 0.0055923200000000, -0.0008596000000000 ] - [ -0.0003518600000000, -0.0014320500000000, -0.0001078300000000 ] - [ 0.0001330900000000, 0.0025528700000000, 0.0003531700000000 ] - [ -0.0003084800000000, -0.0013323100000000, -0.0001084400000000 ] - [ 0.0019529200000000, 0.0005226900000000, -0.0017531800000000 ] - [ 0.0005122300000000, -0.0004864500000000, -0.0000710500000000 ] - [ 0.0017001500000000, 0.0043049800000000, 0.0011586700000000 ] - [ 0.0003414300000000, -0.0011051500000000, -0.0003156900000000 ] - [ 0.0014602400000000, -0.0005383300000000, -0.0010481000000000 ] - [ -0.0008888500000000, -0.0008448400000000, 0.0005108800000000 ] - [ 0.0005300400000000, -0.0005050400000000, 0.0016043800000000 ] - [ -0.0006577000000000, -0.0010574700000000, -0.0011600300000000 ] - [ 0.0000856100000000, 0.0016087000000000, 0.0004042000000000 ] - [ -0.0002707900000000, -0.0011525200000000, 0.0001011600000000 ] - [ 0.0002193100000000, 0.0004544900000000, 0.0000448600000000 ] - [ -0.0002277900000000, -0.0008448100000000, 0.0001225500000000 ] - [ -0.0009389100000000, -0.0011051400000000, 0.0001148600000000 ] - [ 0.0005803400000000, 0.0040398100000000, 0.0017803800000000 ] - [ -0.0007668600000000, -0.0004861500000000, 0.0003657700000000 ] - [ 0.0006702600000000, 0.0005187900000000, -0.0013210700000000 ] - [ 0.0007051800000000, 0.0003203100000000, 0.0001642500000000 ] - [ 0.0007847500000000, -0.0003154300000000, 0.0002961600000000 ] - [ 0.0008548700000000, 0.0004736000000000, 0.0004270000000000 ] - [ 0.0008334900000000, -0.0004301800000000, 0.0001529500000000 ] - [ 0.0000762800000000, -0.0002576100000000, -0.0003459000000000 ] - [ 0.0003365600000000, 0.0002581600000000, -0.0002797700000000 ] - [ 0.0002017400000000, -0.0003773200000000, -0.0003014100000000 ] - [ 0.0004332500000000, 0.0003633600000000, -0.0002981700000000 ] - [ -0.0004451100000000, -0.0004297900000000, -0.0002729800000000 ] - [ -0.0004243900000000, 0.0004711800000000, -0.0000088700000000 ] - [ -0.0004964900000000, -0.0003142900000000, -0.0001348600000000 ] - [ -0.0005730100000000, 0.0003187900000000, -0.0002685800000000 ] - [ 0.0000689200000000, -0.0006864300000000, 0.0001859600000000 ] - [ -0.0011792700000000, 0.0006824200000000, 0.0013881900000000 ] - [ 0.0000137400000000, -0.0012127400000000, 0.0005965500000000 ] - [ -0.0016484200000000, 0.0014465300000000, -0.0044740200000000 ] - [ -0.0017098100000000, 0.0016252500000000, -0.0049892000000000 ] - [ -0.0000939000000000, -0.0012122600000000, -0.0000353700000000 ] - [ -0.0012846500000000, 0.0006862700000000, 0.0007589800000000 ] - [ -0.0000356800000000, -0.0006883600000000, -0.0004453300000000 ] - [ 0.0003230300000000, 0.0003667200000000, 0.0003325700000000 ] - [ 0.0001062400000000, -0.0003782200000000, 0.0003313800000000 ] - [ 0.0002336800000000, 0.0002584200000000, 0.0003501400000000 ] - [ -0.0000269900000000, -0.0002577400000000, 0.0002864800000000 ] - [ -0.0000397400000000, -0.0008156800000000, 0.0002119400000000 ] - [ 0.0004009200000000, 0.0030694000000000, 0.0006655700000000 ] - [ -0.0000818000000000, -0.0009176300000000, 0.0002120400000000 ] - [ 0.0015282500000000, 0.0060949500000000, -0.0005518400000000 ] - [ -0.0004628900000000, 0.0018844100000000, 0.0000357300000000 ] - [ -0.0003838500000000, -0.0015475900000000, -0.0080665200000000 ] - [ -0.0003615700000000, 0.0015911800000000, -0.0009034100000000 ] - [ -0.0081779300000000, 0.0008217400000000, 0.0078794200000000 ] - [ -0.0008122600000000, 0.0006638300000000, 0.0004391300000000 ] - [ -0.0008591500000000, -0.0007095400000000, 0.0005498100000000 ] - [ -0.0009704500000000, 0.0010988500000000, 0.0006121400000000 ] - [ -0.0005216100000000, -0.0010357500000000, 0.0002634600000000 ] - [ -0.0069238300000000, 0.0007750400000000, 0.0088431200000000 ] - [ 0.0009293800000000, 0.0015847900000000, 0.0000199200000000 ] - [ 0.0009050000000000, -0.0015507100000000, -0.0071452600000000 ] - [ 0.0008215600000000, 0.0018886400000000, 0.0009500800000000 ] - [ 0.0007656000000000, -0.0010390000000000, -0.0006528000000000 ] - [ 0.0003152700000000, 0.0011032800000000, -0.0003082500000000 ] - [ 0.0004250200000000, -0.0007133300000000, -0.0003678800000000 ] - [ 0.0004754000000000, 0.0006666600000000, -0.0004783100000000 ] - [ 0.0008529900000000, 0.0012296500000000, 0.0005618600000000 ] - [ -0.0055936600000000, -0.0006414400000000, 0.0018667300000000 ] - [ 0.0007013100000000, 0.0007822200000000, 0.0006871300000000 ] - [ -0.0008501200000000, -0.0007715600000000, 0.0003282100000000 ] - [ -0.0001867600000000, 0.0016528700000000, -0.0000906000000000 ] - [ 0.0020543700000000, -0.0017117200000000, -0.0012376600000000 ] - [ -0.0002451700000000, 0.0017940400000000, -0.0007391200000000 ] - [ 0.0038857400000000, -0.0016747800000000, 0.0017473900000000 ] - [ -0.0012990000000000, -0.0007732600000000, -0.0004902900000000 ] - [ 0.0002521400000000, 0.0007841100000000, -0.0001276500000000 ] - [ -0.0060467900000000, -0.0006654100000000, 0.0010605300000000 ] - [ 0.0004000500000000, 0.0012263300000000, -0.0002551300000000 ] - [ 0.0034404400000000, -0.0016770600000000, 0.0025605200000000 ] - [ -0.0006911600000000, 0.0017962700000000, 0.0000744800000000 ] - [ 0.0016096400000000, -0.0017330600000000, -0.0004244000000000 ] - [ -0.0006327300000000, 0.0016523800000000, 0.0007219700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0019525600000000, -0.0030978500000000, -0.0288912900000000 ] - [ -0.0001136700000000, 0.0000762100000000, -0.0004830100000000 ] - [ 0.0000795900000000, -0.0000035600000000, 0.0015151200000000 ] - [ -0.0000001800000000, 0.0000763000000000, 0.0003766000000000 ] - [ -0.0000677900000000, -0.0000312100000000, 0.0001119200000000 ] - [ 0.0000217000000000, 0.0000180500000000, 0.0000142000000000 ] - [ -0.0000674000000000, -0.0000309400000000, 0.0001123000000000 ] - [ 0.0000217800000000, 0.0000175300000000, 0.0000145400000000 ] - [ -0.0005351600000000, -0.0001025500000000, -0.0023302200000000 ] - [ -0.0005359300000000, -0.0000862200000000, -0.0023272500000000 ] - [ 0.0000581000000000, -0.0000403700000000, 0.0009246400000000 ] - [ 0.0000592300000000, -0.0000420500000000, 0.0009252500000000 ] - [ 0.0000276900000000, 0.0000845200000000, 0.0000833500000000 ] - [ 0.0000353600000000, -0.0000760900000000, 0.0000570300000000 ] - [ 0.0000356300000000, -0.0000762900000000, 0.0000572200000000 ] - [ 0.0000277500000000, 0.0000848400000000, 0.0000838400000000 ] - [ 0.0003629200000000, -0.0004534800000000, -0.0006069300000000 ] - [ 0.0002884100000000, 0.0000652400000000, -0.0006083600000000 ] - [ -0.0005534200000000, 0.0004347000000000, 0.0003073800000000 ] - [ -0.0004725000000000, -0.0007177700000000, 0.0005149700000000 ] - [ -0.0007422600000000, -0.0002034100000000, 0.0008292100000000 ] - [ -0.0008205200000000, 0.0009450800000000, 0.0006194300000000 ] - [ 0.0000205800000000, 0.0005781100000000, -0.0002936500000000 ] - [ 0.0000956000000000, 0.0000582400000000, -0.0002940400000000 ] - [ -0.0003194300000000, -0.0014665100000000, -0.0010800200000000 ] - [ -0.0005349900000000, 0.0006300800000000, -0.0013453700000000 ] - [ 0.0005001700000000, 0.0007142100000000, 0.0006057400000000 ] - [ 0.0015668300000000, -0.0023356600000000, 0.0013209600000000 ] - [ 0.0001883500000000, 0.0001573500000000, -0.0003649300000000 ] - [ 0.0007529600000000, 0.0003588000000000, -0.0012798400000000 ] - [ 0.0000104100000000, 0.0003326700000000, 0.0000675400000000 ] - [ -0.0008760900000000, 0.0002352600000000, 0.0010352800000000 ] - [ 0.0053561700000000, -0.0016552400000000, 0.0005758700000000 ] - [ 0.0000037000000000, -0.0002168000000000, 0.0000721200000000 ] - [ -0.0010690100000000, 0.0003556800000000, -0.0024084800000000 ] - [ -0.0002516200000000, -0.0005113900000000, -0.0003796700000000 ] - [ 0.0017187900000000, -0.0004949600000000, -0.0031410200000000 ] - [ 0.0008609300000000, 0.0001443200000000, -0.0007572800000000 ] - [ -0.0016921400000000, 0.0015139900000000, 0.0034149500000000 ] - [ 0.0003858500000000, -0.0007578200000000, 0.0003136600000000 ] - [ 0.0012979400000000, -0.0018235200000000, 0.0010068500000000 ] - [ 0.0002264400000000, 0.0012343800000000, 0.0002893500000000 ] - [ -0.0008060800000000, 0.0011443000000000, -0.0016678300000000 ] - [ -0.0005879600000000, -0.0009594500000000, -0.0013930400000000 ] - [ -0.0011451200000000, -0.0002789900000000, 0.0013502200000000 ] - [ -0.0002577600000000, -0.0001801700000000, 0.0003795200000000 ] - [ 0.0004852600000000, -0.0001541500000000, -0.0009673200000000 ] - [ -0.0000779300000000, -0.0003542000000000, -0.0000525100000000 ] - [ -0.0008893100000000, -0.0007603100000000, 0.0007556400000000 ] - [ -0.0029048000000000, 0.0014182800000000, 0.0039674300000000 ] - [ -0.0004156700000000, 0.0001436100000000, -0.0003307900000000 ] - [ 0.0004402900000000, -0.0004921800000000, -0.0027064800000000 ] - [ 0.0003483500000000, -0.0000008100000000, -0.0004175600000000 ] - [ 0.0004481500000000, 0.0000432200000000, -0.0000918400000000 ] - [ 0.0014104900000000, 0.0003795000000000, 0.0011278500000000 ] - [ 0.0008442400000000, -0.0001215000000000, 0.0005836000000000 ] - [ -0.0000272000000000, -0.0000529300000000, -0.0005222000000000 ] - [ -0.0000345100000000, 0.0000617600000000, -0.0006896700000000 ] - [ -0.0001294400000000, 0.0000553800000000, -0.0000405300000000 ] - [ 0.0005150100000000, -0.0001724600000000, 0.0002673900000000 ] - [ -0.0004318000000000, -0.0001202700000000, 0.0001442200000000 ] - [ 0.0001346000000000, 0.0003788800000000, 0.0006929300000000 ] - [ -0.0008306900000000, 0.0000439100000000, -0.0005306100000000 ] - [ -0.0009275500000000, -0.0000007400000000, -0.0008552000000000 ] - [ 0.0001236900000000, -0.0003630300000000, -0.0000108600000000 ] - [ 0.0001415800000000, 0.0008156400000000, -0.0014100900000000 ] - [ 0.0002206000000000, 0.0005634600000000, 0.0004112600000000 ] - [ -0.0015397200000000, -0.0040387700000000, -0.0002139400000000 ] - [ -0.0016023000000000, -0.0039524500000000, -0.0006860700000000 ] - [ 0.0001261200000000, 0.0005626700000000, -0.0002115300000000 ] - [ 0.0000401700000000, 0.0008082400000000, -0.0020279100000000 ] - [ 0.0000178700000000, -0.0003629500000000, -0.0006311800000000 ] - [ 0.0004152400000000, -0.0001723800000000, 0.0008871400000000 ] - [ -0.0002331600000000, 0.0000550000000000, 0.0005779300000000 ] - [ -0.0001368800000000, 0.0000622100000000, -0.0000695000000000 ] - [ -0.0001306000000000, -0.0000538300000000, 0.0000975100000000 ] - [ 0.0000147600000000, -0.0000036300000000, -0.0000680800000000 ] - [ -0.0008035200000000, 0.0008728700000000, -0.0020958600000000 ] - [ 0.0002780600000000, 0.0003041700000000, 0.0003904400000000 ] - [ 0.0056761100000000, -0.0011456000000000, 0.0007846200000000 ] - [ -0.0005732400000000, 0.0013955900000000, -0.0000675800000000 ] - [ 0.0014427300000000, -0.0036759400000000, 0.0072946000000000 ] - [ -0.0008866200000000, -0.0006450300000000, -0.0001263200000000 ] - [ -0.0077392900000000, 0.0099789700000000, 0.0096987200000000 ] - [ -0.0006744400000000, 0.0001255300000000, 0.0010526700000000 ] - [ -0.0008369300000000, -0.0003183800000000, 0.0015501800000000 ] - [ -0.0003869100000000, -0.0001762200000000, -0.0003978000000000 ] - [ -0.0004332000000000, 0.0000053200000000, -0.0014619000000000 ] - [ -0.0065256700000000, 0.0100974000000000, 0.0107094600000000 ] - [ 0.0004008000000000, -0.0006454900000000, 0.0008038100000000 ] - [ 0.0026866400000000, -0.0036180600000000, 0.0081925900000000 ] - [ 0.0007111700000000, 0.0013955200000000, 0.0008607500000000 ] - [ 0.0008535800000000, 0.0000047600000000, -0.0023905500000000 ] - [ 0.0009003800000000, -0.0001753100000000, -0.0013246600000000 ] - [ 0.0004514100000000, -0.0003179400000000, 0.0006234400000000 ] - [ 0.0006130500000000, 0.0001262300000000, 0.0001266500000000 ] - [ 0.0002531500000000, 0.0001870800000000, -0.0008129000000000 ] - [ 0.0012040400000000, 0.0009995400000000, -0.0057575800000000 ] - [ 0.0004697300000000, 0.0001363600000000, 0.0013860100000000 ] - [ 0.0000830900000000, -0.0000440900000000, 0.0027978000000000 ] - [ -0.0004317100000000, 0.0008180100000000, 0.0000533900000000 ] - [ -0.0028452000000000, -0.0031037600000000, 0.0016059400000000 ] - [ 0.0007990000000000, -0.0006870700000000, -0.0003757600000000 ] - [ 0.0047131200000000, 0.0009814500000000, 0.0018395300000000 ] - [ -0.0003708300000000, -0.0000405900000000, 0.0019793900000000 ] - [ 0.0000192600000000, 0.0001355300000000, 0.0005688800000000 ] - [ 0.0007771100000000, 0.0009868000000000, -0.0065819500000000 ] - [ -0.0001998500000000, 0.0001864500000000, -0.0016322600000000 ] - [ 0.0042718500000000, 0.0009902800000000, 0.0026626300000000 ] - [ 0.0003456200000000, -0.0006847100000000, 0.0004413600000000 ] - [ -0.0032810300000000, -0.0030989500000000, 0.0024239900000000 ] - [ -0.0008827300000000, 0.0008166100000000, 0.0008724300000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003526600000000, 0.0004389900000000, 0.0002291100000000 ] - [ -0.0001609700000000, -0.0002554200000000, 0.0001565400000000 ] - [ -0.0007283100000000, 0.0010138700000000, -0.0006908700000000 ] - [ -0.0005091300000000, -0.0008041000000000, -0.0006130500000000 ] - [ 0.0005005900000000, -0.0007570500000000, -0.0003640000000000 ] - [ 0.0010895500000000, 0.0015895400000000, -0.0014319800000000 ] - [ 0.0000498500000000, -0.0005232200000000, 0.0004548400000000 ] - [ -0.0003120900000000, 0.0006714500000000, 0.0006723300000000 ] - [ -0.0008713500000000, -0.0003551100000000, 0.0006210800000000 ] - [ -0.0000926400000000, 0.0000917400000000, 0.0000542200000000 ] - [ -0.0021233200000000, -0.0002168500000000, -0.0010185200000000 ] - [ -0.0001423900000000, 0.0001336500000000, -0.0001255200000000 ] - [ -0.0008670000000000, -0.0013879500000000, -0.0055618600000000 ] - [ 0.0002180900000000, 0.0002180300000000, -0.0001414300000000 ] - [ -0.0000637700000000, -0.0002695200000000, 0.0009378100000000 ] - [ 0.0001108500000000, 0.0001745200000000, 0.0001188200000000 ] - [ -0.0972544500000000, 0.0693495100000000, 0.0364515100000000 ] - [ -0.0001621500000000, -0.0009126300000000, 0.0000528600000000 ] - [ -0.0010330900000000, 0.0006763200000000, -0.0005630400000000 ] - [ -0.0000494600000000, -0.0004628300000000, -0.0001951800000000 ] - [ 0.0007373400000000, 0.0005028600000000, 0.0010461100000000 ] - [ 0.0000271200000000, -0.0000542800000000, 0.0002083800000000 ] - [ 0.0011408200000000, 0.0016930900000000, -0.0014876300000000 ] - [ 0.0000894700000000, -0.0004803500000000, 0.0000901400000000 ] - [ 0.0034996600000000, -0.0003279200000000, 0.0010076200000000 ] - [ 0.0005917200000000, -0.0005927400000000, 0.0002937100000000 ] - [ 0.0008650200000000, -0.0002626100000000, 0.0000211000000000 ] - [ 0.0004121500000000, -0.0005081600000000, 0.0001047300000000 ] - [ -0.0086575000000000, 0.0000581800000000, 0.0015548700000000 ] - [ -0.0017518600000000, -0.0013864800000000, 0.0003038500000000 ] - [ -0.0005201700000000, -0.0001790000000000, -0.0006418400000000 ] - [ -0.0004949000000000, 0.0001006600000000, -0.0002348800000000 ] - [ -0.0007119900000000, -0.0020728200000000, -0.0009410600000000 ] - [ -0.0005023300000000, 0.0006893700000000, -0.0006135200000000 ] - [ -0.0005002500000000, -0.0014171400000000, 0.0002038000000000 ] - [ -0.0007129900000000, -0.0000995200000000, 0.0000435000000000 ] - [ 0.0078475300000000, -0.0049221600000000, -0.0026481700000000 ] - [ 0.0003069800000000, 0.0002510400000000, 0.0000558700000000 ] - [ 0.0009340700000000, -0.0006626500000000, -0.0001909400000000 ] - [ 0.0006239700000000, 0.0000165000000000, -0.0003550800000000 ] - [ 0.0022299000000000, -0.0027975600000000, -0.0061913600000000 ] - [ -0.0002100800000000, 0.0002195500000000, -0.0002397700000000 ] - [ 0.0022222500000000, -0.0003464500000000, 0.0059545000000000 ] - [ -0.0002107700000000, 0.0000716700000000, -0.0001686300000000 ] - [ 0.0001881900000000, 0.0001886600000000, 0.0004498900000000 ] - [ 0.0001940700000000, -0.0005120900000000, 0.0005939300000000 ] - [ 0.0006798300000000, 0.0007397400000000, -0.0004008800000000 ] - [ 0.0006761300000000, -0.0022976300000000, -0.0014964300000000 ] - [ 0.0009748300000000, 0.0002522800000000, -0.0005605700000000 ] - [ -0.0001693300000000, -0.0002229100000000, 0.0001105000000000 ] - [ 0.0005528500000000, 0.0002550800000000, 0.0003264000000000 ] - [ -0.0001373400000000, -0.0001984000000000, 0.0001870900000000 ] - [ 0.0049868500000000, 0.0030274600000000, 0.0005800000000000 ] - [ 0.0008372200000000, -0.0013366900000000, 0.0005220800000000 ] - [ 0.0007236400000000, 0.0001777400000000, -0.0001493100000000 ] - [ 0.0006249200000000, -0.0002224400000000, -0.0000827700000000 ] - [ 0.0212477400000000, -0.0134410500000000, -0.0036414500000000 ] - [ -0.0006055800000000, 0.0000952500000000, -0.0002427000000000 ] - [ 0.0000410400000000, 0.0000944400000000, -0.0007238300000000 ] - [ -0.0002112100000000, 0.0000102800000000, -0.0004082300000000 ] - [ -0.0036154000000000, -0.0009514400000000, 0.0019691300000000 ] - [ -0.0011301500000000, -0.0001267700000000, -0.0003803000000000 ] - [ -0.0043133100000000, -0.0024703900000000, -0.0062161800000000 ] - [ -0.0011917100000000, 0.0000359900000000, -0.0001576300000000 ] - [ 0.0092124600000000, 0.0028005500000000, -0.0013960300000000 ] - [ 0.0006304200000000, -0.0007911400000000, 0.0002870000000000 ] - [ 0.0006655600000000, 0.0006402300000000, 0.0003688700000000 ] - [ 0.0003658200000000, -0.0003240100000000, 0.0002683300000000 ] - [ 0.0022806800000000, -0.0002977800000000, -0.0010462600000000 ] - [ 0.0003700700000000, 0.0000771400000000, -0.0002433300000000 ] - [ 0.0017284300000000, -0.0003064400000000, -0.0000272900000000 ] - [ 0.0003272100000000, -0.0000313300000000, -0.0003307400000000 ] - [ -0.0012004000000000, 0.0006012900000000, 0.0011922500000000 ] - [ -0.0003818600000000, -0.0002589500000000, 0.0003377600000000 ] - [ -0.0011268500000000, 0.0037580500000000, -0.0030645700000000 ] - [ -0.0005821400000000, -0.0005806800000000, 0.0004750900000000 ] - [ 0.0038802200000000, 0.0008092800000000, 0.0012336700000000 ] - [ 0.0014259200000000, 0.0002573400000000, 0.0003720100000000 ] - [ 0.0006796800000000, 0.0006614100000000, -0.0000258200000000 ] - [ 0.0006023500000000, 0.0001316000000000, 0.0001420500000000 ] - [ -0.0071064200000000, -0.0002796400000000, 0.0007574500000000 ] - [ -0.0017623500000000, 0.0005534900000000, -0.0005221400000000 ] - [ -0.0018552600000000, -0.0004080200000000, -0.0003190100000000 ] - [ -0.0012482900000000, 0.0003268100000000, -0.0003961300000000 ] - [ 0.0498425000000000, -0.0413991200000000, -0.0281697200000000 ] - [ 0.0006979600000000, 0.0005969400000000, -0.0001737400000000 ] - [ -0.0000495900000000, -0.0008878100000000, 0.0007709700000000 ] - [ -0.0001175800000000, 0.0002253900000000, 0.0006465300000000 ] - [ -0.0022352300000000, 0.0034801600000000, 0.0054356500000000 ] - [ 0.0002685000000000, -0.0006843900000000, 0.0004398000000000 ] - [ -0.0009881400000000, 0.0025172800000000, -0.0000723200000000 ] - [ 0.0004319500000000, 0.0000154300000000, 0.0006168100000000 ] - [ 0.0007281100000000, -0.0005856900000000, -0.0006556900000000 ] - [ 0.0007587700000000, 0.0004014400000000, -0.0003582100000000 ] - [ -0.0022817600000000, -0.0033490300000000, 0.0029242400000000 ] - [ 0.0010366100000000, 0.0023042300000000, -0.0000059100000000 ] - [ -0.0011682900000000, 0.0000587300000000, 0.0002377200000000 ] - [ -0.0003077300000000, 0.0000262900000000, 0.0003444100000000 ] - [ -0.0081129200000000, -0.0005331900000000, 0.0040121100000000 ] - [ -0.0006352800000000, -0.0001847600000000, -0.0000245700000000 ] - [ 0.0157008000000000, 0.0038804900000000, -0.0068375400000000 ] - [ 0.0010698900000000, 0.0014081400000000, -0.0006048200000000 ] - [ 0.0040930100000000, -0.0024169400000000, -0.0010311300000000 ] - [ 0.0008853300000000, 0.0008146000000000, -0.0006431900000000 ] - [ 0.0132766600000000, -0.0136481700000000, 0.0064470500000000 ] - [ 0.0007319800000000, 0.0003551800000000, -0.0005441000000000 ] - [ 0.0030254100000000, 0.0008984500000000, 0.0013372000000000 ] - [ 0.0006108600000000, 0.0002630900000000, 0.0000811300000000 ] - [ -0.0040845600000000, -0.0004562200000000, -0.0010059700000000 ] - [ -0.0014023400000000, 0.0005231200000000, 0.0000080100000000 ] - [ -0.0022892600000000, -0.0004601900000000, 0.0010880600000000 ] - [ -0.0012455000000000, 0.0004942400000000, 0.0011762900000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003530900000000, -0.0004381900000000, -0.0002274000000000 ] - [ 0.0001635800000000, 0.0002530100000000, -0.0001557300000000 ] - [ 0.0007284800000000, -0.0010107800000000, 0.0006867600000000 ] - [ 0.0005117100000000, 0.0007978500000000, 0.0006086500000000 ] - [ -0.0005057600000000, 0.0007583500000000, 0.0003639800000000 ] - [ -0.0011067200000000, -0.0015971300000000, 0.0014340900000000 ] - [ -0.0000506100000000, 0.0005200100000000, -0.0004513200000000 ] - [ 0.0003034100000000, -0.0006621300000000, -0.0006676400000000 ] - [ 0.0008725500000000, 0.0003557100000000, -0.0006187200000000 ] - [ 0.0000941200000000, -0.0000913700000000, -0.0000537500000000 ] - [ 0.0021143500000000, 0.0002196100000000, 0.0010080100000000 ] - [ 0.0001436900000000, -0.0001328300000000, 0.0001254800000000 ] - [ 0.0006937500000000, 0.0013867800000000, 0.0054699700000000 ] - [ -0.0002210900000000, -0.0002162700000000, 0.0001409000000000 ] - [ 0.0000572700000000, 0.0002642400000000, -0.0009334600000000 ] - [ -0.0001122800000000, -0.0001733200000000, -0.0001174500000000 ] - [ 0.0979819700000000, -0.0716511900000000, -0.0372132200000000 ] - [ 0.0004365600000000, 0.0003797900000000, -0.0003807100000000 ] - [ 0.0012910300000000, -0.0011797900000000, 0.0002408400000000 ] - [ 0.0003143600000000, -0.0000520200000000, -0.0001265000000000 ] - [ -0.0010043900000000, 0.0000165900000000, -0.0007323600000000 ] - [ -0.0002906200000000, 0.0005675700000000, 0.0001127600000000 ] - [ -0.0013986300000000, -0.0011938100000000, 0.0018181700000000 ] - [ -0.0003515000000000, 0.0009943500000000, 0.0002312600000000 ] - [ -0.0032379400000000, -0.0001872000000000, -0.0006922500000000 ] - [ -0.0003225200000000, 0.0000730100000000, 0.0000288800000000 ] - [ -0.0005997900000000, -0.0002505300000000, 0.0002988500000000 ] - [ -0.0001483100000000, -0.0000041000000000, 0.0002148200000000 ] - [ 0.0089550100000000, 0.0003484700000000, -0.0018905400000000 ] - [ 0.0020211900000000, 0.0019187000000000, -0.0006278300000000 ] - [ 0.0007809600000000, 0.0006901200000000, 0.0003200900000000 ] - [ 0.0007575400000000, 0.0004087900000000, -0.0000875300000000 ] - [ 0.0004421500000000, 0.0015488200000000, 0.0006164100000000 ] - [ 0.0002274600000000, -0.0012112400000000, 0.0002997000000000 ] - [ 0.0002271100000000, 0.0009008800000000, -0.0005277900000000 ] - [ 0.0004391000000000, -0.0004154900000000, -0.0003702300000000 ] - [ -0.0064832800000000, 0.0048573000000000, 0.0022115600000000 ] - [ 0.0009643100000000, -0.0002513800000000, -0.0004829100000000 ] - [ 0.0003508000000000, 0.0006598900000000, -0.0002383900000000 ] - [ 0.0006568800000000, -0.0000174400000000, -0.0000727100000000 ] - [ -0.0024843600000000, 0.0032998600000000, 0.0058179700000000 ] - [ -0.0000584100000000, 0.0002907300000000, -0.0000796700000000 ] - [ -0.0024967900000000, 0.0008647500000000, -0.0062479700000000 ] - [ -0.0000590100000000, 0.0004402000000000, -0.0001545800000000 ] - [ -0.0004547000000000, -0.0007105400000000, -0.0001321300000000 ] - [ -0.0004547300000000, 0.0000002900000000, -0.0002772300000000 ] - [ -0.0009375700000000, -0.0012513400000000, 0.0007249100000000 ] - [ -0.0009367200000000, 0.0017969000000000, 0.0018313700000000 ] - [ -0.0022532700000000, -0.0002525600000000, 0.0009839000000000 ] - [ -0.0011147200000000, 0.0002226800000000, 0.0003084900000000 ] - [ -0.0018363700000000, -0.0002545000000000, 0.0001083600000000 ] - [ -0.0011471900000000, 0.0001979100000000, 0.0002462200000000 ] - [ -0.0037416600000000, -0.0030619200000000, -0.0001493500000000 ] - [ 0.0004568000000000, 0.0013433100000000, -0.0000952000000000 ] - [ 0.0005637300000000, -0.0001779100000000, 0.0005687800000000 ] - [ 0.0006638700000000, 0.0002219300000000, 0.0005093400000000 ] - [ -0.0214961500000000, 0.0137085000000000, 0.0030143800000000 ] - [ 0.0007030000000000, -0.0000973000000000, -0.0003966200000000 ] - [ 0.0000763100000000, -0.0000921500000000, 0.0000875200000000 ] - [ 0.0003219000000000, -0.0000119000000000, -0.0002277400000000 ] - [ 0.0023507700000000, 0.0009462700000000, -0.0023695800000000 ] - [ -0.0001534000000000, 0.0001241700000000, -0.0000497500000000 ] - [ 0.0030766400000000, 0.0024699800000000, 0.0057753400000000 ] - [ -0.0000895100000000, -0.0000367500000000, -0.0002582900000000 ] - [ -0.0090253900000000, -0.0027620000000000, 0.0020220000000000 ] - [ -0.0005318600000000, 0.0007859600000000, 0.0003505400000000 ] - [ -0.0005632100000000, -0.0006400100000000, 0.0002634900000000 ] - [ -0.0002594300000000, 0.0003237900000000, 0.0003680500000000 ] - [ -0.0023827400000000, 0.0002956100000000, 0.0004026700000000 ] - [ -0.0004806500000000, -0.0000756500000000, -0.0003902700000000 ] - [ -0.0018342400000000, 0.0003067800000000, -0.0006031800000000 ] - [ -0.0004367200000000, 0.0000302200000000, -0.0003045500000000 ] - [ 0.0011067500000000, -0.0005978200000000, -0.0005524200000000 ] - [ 0.0002816900000000, 0.0002564100000000, 0.0002990400000000 ] - [ 0.0010810900000000, -0.0037707100000000, 0.0037102600000000 ] - [ 0.0004931800000000, 0.0005713900000000, 0.0001551800000000 ] - [ -0.0036169700000000, -0.0002825600000000, -0.0009184500000000 ] - [ -0.0011580900000000, 0.0002521600000000, -0.0000480900000000 ] - [ -0.0004143400000000, -0.0001476500000000, 0.0003459400000000 ] - [ -0.0003394300000000, 0.0003796400000000, 0.0001778500000000 ] - [ 0.0058134200000000, 0.0002805200000000, -0.0016643200000000 ] - [ 0.0004836000000000, -0.0005465000000000, -0.0003998600000000 ] - [ 0.0005768800000000, 0.0004058000000000, -0.0006088000000000 ] - [ -0.0000322200000000, -0.0003230600000000, -0.0005194700000000 ] - [ -0.0514479600000000, 0.0428829600000000, 0.0300264200000000 ] - [ -0.0019889300000000, -0.0005976100000000, 0.0011007600000000 ] - [ -0.0012297500000000, 0.0008814600000000, 0.0001301700000000 ] - [ -0.0011633000000000, -0.0002237500000000, 0.0002708500000000 ] - [ 0.0035135400000000, -0.0034700900000000, -0.0044881700000000 ] - [ 0.0010216900000000, 0.0006842600000000, 0.0004803000000000 ] - [ 0.0022767400000000, -0.0025245400000000, 0.0010047400000000 ] - [ 0.0008559300000000, -0.0000125400000000, 0.0003071000000000 ] - [ 0.0005483700000000, 0.0005878800000000, -0.0002598800000000 ] - [ 0.0005158100000000, -0.0004000100000000, -0.0005609900000000 ] - [ 0.0035559300000000, 0.0033797100000000, -0.0038951300000000 ] - [ 0.0002291100000000, -0.0023147300000000, -0.0009188300000000 ] - [ 0.0016078900000000, -0.0000619400000000, 0.0005882300000000 ] - [ 0.0007552800000000, -0.0000238900000000, 0.0004762200000000 ] - [ 0.0085794400000000, 0.0005356800000000, -0.0032221500000000 ] - [ 0.0010825900000000, 0.0001871000000000, 0.0008377600000000 ] - [ -0.0150489100000000, -0.0034906100000000, 0.0055721600000000 ] - [ -0.0006100200000000, -0.0014024800000000, -0.0002184700000000 ] - [ -0.0036196900000000, 0.0024141200000000, 0.0002233600000000 ] - [ -0.0004338500000000, -0.0008110000000000, -0.0001728200000000 ] - [ -0.0138477400000000, 0.0134594900000000, -0.0071896100000000 ] - [ -0.0011576800000000, -0.0003231500000000, -0.0002493500000000 ] - [ -0.0034652100000000, -0.0009005700000000, -0.0021463400000000 ] - [ -0.0010582200000000, -0.0002580400000000, -0.0008993900000000 ] - [ 0.0036365600000000, 0.0004612900000000, 0.0018335100000000 ] - [ 0.0009503300000000, -0.0005318100000000, 0.0008148500000000 ] - [ 0.0018375500000000, 0.0004644100000000, -0.0002725000000000 ] - [ 0.0007958000000000, -0.0004982000000000, -0.0003595900000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002259500000000, -0.0003615500000000, -0.0001951500000000 ] - [ -0.0002533900000000, 0.0002331100000000, 0.0003198700000000 ] - [ 0.0007460300000000, -0.0011596100000000, 0.0006919000000000 ] - [ -0.0005301600000000, 0.0001188300000000, -0.0004547900000000 ] - [ -0.0009540600000000, -0.0011042000000000, -0.0009686900000000 ] - [ 0.0020460400000000, -0.0007940200000000, 0.0020845800000000 ] - [ -0.0004141100000000, -0.0013157800000000, 0.0012124900000000 ] - [ 0.0006837400000000, -0.0007571200000000, -0.0008847600000000 ] - [ 0.0002572000000000, 0.0007140100000000, -0.0001053300000000 ] - [ -0.0001025400000000, -0.0005812300000000, 0.0001013300000000 ] - [ 0.0009435400000000, 0.0018601400000000, 0.0000269500000000 ] - [ -0.0001916100000000, -0.0008872800000000, -0.0000744000000000 ] - [ -0.0019688800000000, 0.0058315100000000, -0.0014122200000000 ] - [ 0.0000265200000000, -0.0011740200000000, 0.0000466300000000 ] - [ 0.0001320600000000, 0.0028060000000000, 0.0006156600000000 ] - [ -0.0000630800000000, -0.0010732800000000, -0.0002585100000000 ] - [ 0.0714791300000000, -0.2058419200000000, -0.0093427600000000 ] - [ -0.0005195900000000, 0.0058298100000000, -0.0004200300000000 ] - [ 0.0010590700000000, -0.0026822700000000, -0.0004264600000000 ] - [ -0.0000728400000000, 0.0011744500000000, -0.0002458500000000 ] - [ 0.0001114900000000, -0.0014728000000000, 0.0004190500000000 ] - [ -0.0004383600000000, 0.0014684900000000, 0.0000115700000000 ] - [ 0.0013105200000000, -0.0032419600000000, 0.0005798200000000 ] - [ -0.0008740800000000, 0.0021490600000000, 0.0001813100000000 ] - [ 0.0000619800000000, -0.0029899800000000, -0.0001380200000000 ] - [ -0.0002040700000000, 0.0013877900000000, 0.0002285000000000 ] - [ 0.0001243100000000, -0.0013980600000000, -0.0000499900000000 ] - [ -0.0001178300000000, 0.0007382600000000, 0.0002178700000000 ] - [ 0.0002838100000000, 0.0371404000000000, 0.0034938800000000 ] - [ 0.0017704700000000, 0.0103508000000000, 0.0000007100000000 ] - [ 0.0005617800000000, 0.0003204000000000, -0.0001998700000000 ] - [ 0.0002875600000000, 0.0011450700000000, -0.0003870800000000 ] - [ -0.0002896000000000, 0.0001534900000000, 0.0012384000000000 ] - [ 0.0010307900000000, 0.0009123800000000, -0.0014374100000000 ] - [ -0.0010876100000000, 0.0009265100000000, -0.0015563000000000 ] - [ 0.0016794700000000, 0.0001429800000000, 0.0017191000000000 ] - [ -0.0092170500000000, 0.0025743500000000, 0.0043321900000000 ] - [ 0.0027871600000000, 0.0015445700000000, -0.0010117300000000 ] - [ 0.0006262900000000, -0.0000581100000000, -0.0009557500000000 ] - [ 0.0008776200000000, 0.0005268400000000, -0.0001050900000000 ] - [ -0.0007461000000000, -0.0032732800000000, 0.0022640000000000 ] - [ -0.0003125900000000, 0.0019686700000000, -0.0002939200000000 ] - [ -0.0031826500000000, -0.0032754100000000, -0.0055454800000000 ] - [ -0.0001676400000000, 0.0019772500000000, 0.0001804400000000 ] - [ 0.0001251300000000, 0.0000607700000000, 0.0005505800000000 ] - [ -0.0005800700000000, 0.0000557000000000, -0.0002736300000000 ] - [ 0.0019110700000000, 0.0008173900000000, -0.0002686200000000 ] - [ -0.0011280100000000, 0.0008049900000000, 0.0012200600000000 ] - [ -0.0003415600000000, -0.0007363600000000, -0.0004604900000000 ] - [ -0.0008339400000000, 0.0007007600000000, 0.0004330100000000 ] - [ -0.0007906200000000, -0.0008549700000000, 0.0005711900000000 ] - [ -0.0007096000000000, 0.0008127000000000, 0.0000510300000000 ] - [ 0.0056105200000000, 0.0001100100000000, 0.0014123500000000 ] - [ -0.0007982300000000, 0.0014905500000000, -0.0001099700000000 ] - [ 0.0014161500000000, -0.0005402400000000, -0.0002080000000000 ] - [ 0.0002410900000000, 0.0005159700000000, 0.0003524000000000 ] - [ -0.0156232500000000, -0.0002360200000000, 0.0021129900000000 ] - [ 0.0011190200000000, 0.0016696800000000, -0.0003788300000000 ] - [ -0.0011987700000000, -0.0008004800000000, -0.0006308600000000 ] - [ 0.0002946300000000, 0.0007370600000000, -0.0003735600000000 ] - [ -0.0027105400000000, -0.0007037800000000, -0.0084290200000000 ] - [ -0.0004075200000000, 0.0010560500000000, 0.0004406200000000 ] - [ -0.0019039000000000, -0.0016238600000000, 0.0076781400000000 ] - [ -0.0005527300000000, 0.0019931600000000, -0.0009456400000000 ] - [ 0.0042947800000000, -0.0016895900000000, -0.0004015800000000 ] - [ -0.0004554200000000, 0.0015806600000000, 0.0005578000000000 ] - [ -0.0000966900000000, -0.0011603000000000, -0.0000047500000000 ] - [ -0.0001202200000000, 0.0007854600000000, 0.0002171300000000 ] - [ -0.0013641000000000, -0.0005004000000000, 0.0008911000000000 ] - [ 0.0005028500000000, 0.0005631100000000, -0.0006692800000000 ] - [ -0.0011718200000000, -0.0001277000000000, -0.0008590100000000 ] - [ 0.0003682200000000, 0.0004916300000000, -0.0001112000000000 ] - [ 0.0009916100000000, -0.0002508000000000, 0.0025244700000000 ] - [ -0.0004774400000000, 0.0010704200000000, -0.0004632700000000 ] - [ 0.0102601100000000, 0.0035857400000000, -0.0078665800000000 ] - [ -0.0021219100000000, 0.0023004900000000, 0.0020361400000000 ] - [ -0.0004157000000000, 0.0002229600000000, -0.0002982400000000 ] - [ 0.0001261700000000, 0.0015908700000000, 0.0003437800000000 ] - [ -0.0002741300000000, -0.0003094300000000, 0.0001483400000000 ] - [ 0.0002568400000000, 0.0009489500000000, -0.0000064300000000 ] - [ -0.0019656200000000, 0.0020987300000000, 0.0009383100000000 ] - [ -0.0001050000000000, -0.0020458600000000, -0.0008824000000000 ] - [ -0.0002360000000000, 0.0014257200000000, -0.0006068400000000 ] - [ -0.0004265400000000, -0.0013166400000000, -0.0002180300000000 ] - [ -0.0455527300000000, 0.1014850100000000, 0.0455214400000000 ] - [ -0.0026941900000000, -0.0066332400000000, 0.0019494100000000 ] - [ -0.0013529200000000, 0.0022665100000000, 0.0035585900000000 ] - [ -0.0007412300000000, -0.0017012300000000, 0.0001155600000000 ] - [ 0.0026016800000000, 0.0006834800000000, -0.0075631500000000 ] - [ -0.0005455500000000, -0.0022865800000000, 0.0022198900000000 ] - [ 0.0023977300000000, -0.0010983700000000, 0.0022701400000000 ] - [ -0.0001484200000000, -0.0017420300000000, -0.0001184900000000 ] - [ -0.0005868000000000, 0.0011498600000000, -0.0005145400000000 ] - [ 0.0013997900000000, -0.0011564700000000, -0.0002556000000000 ] - [ -0.0087378000000000, 0.0013493700000000, -0.0007645700000000 ] - [ 0.0033552300000000, -0.0027307900000000, -0.0010282700000000 ] - [ 0.0011213800000000, 0.0015330700000000, 0.0004870700000000 ] - [ 0.0002570200000000, -0.0014923700000000, 0.0004563400000000 ] - [ 0.0044498100000000, 0.0027570500000000, -0.0026868100000000 ] - [ -0.0001313700000000, -0.0024550700000000, 0.0006752000000000 ] - [ 0.0052534600000000, 0.0228070500000000, -0.0069153500000000 ] - [ 0.0012255100000000, -0.0042429900000000, -0.0021124600000000 ] - [ -0.0037511300000000, 0.0041190800000000, -0.0016444600000000 ] - [ 0.0006191200000000, -0.0026240000000000, 0.0002589100000000 ] - [ -0.0108059400000000, 0.0353781100000000, -0.0192054100000000 ] - [ -0.0044146300000000, -0.0098203700000000, -0.0061607900000000 ] - [ -0.0005764200000000, 0.0012883200000000, -0.0019372300000000 ] - [ -0.0003486300000000, -0.0019951300000000, 0.0004163500000000 ] - [ -0.0007509100000000, 0.0015009700000000, -0.0002767700000000 ] - [ 0.0003651900000000, -0.0014853000000000, 0.0008445000000000 ] - [ -0.0004781900000000, 0.0009626700000000, 0.0012217200000000 ] - [ 0.0004574400000000, -0.0009629900000000, -0.0003210800000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002258600000000, 0.0003581300000000, 0.0001961400000000 ] - [ 0.0002520800000000, -0.0002309300000000, -0.0003197400000000 ] - [ -0.0007479600000000, 0.0011580400000000, -0.0006951000000000 ] - [ 0.0005269300000000, -0.0001126300000000, 0.0004568700000000 ] - [ 0.0009650700000000, 0.0011066000000000, 0.0009772500000000 ] - [ -0.0020305000000000, 0.0008098900000000, -0.0020782000000000 ] - [ 0.0004153400000000, 0.0013153100000000, -0.0012141500000000 ] - [ -0.0006902800000000, 0.0007720300000000, 0.0008877000000000 ] - [ -0.0002539100000000, -0.0007149800000000, 0.0001030100000000 ] - [ 0.0001012400000000, 0.0005808200000000, -0.0001001700000000 ] - [ -0.0009390500000000, -0.0018685200000000, -0.0000268800000000 ] - [ 0.0001902200000000, 0.0008873500000000, 0.0000715500000000 ] - [ 0.0019374300000000, -0.0058631200000000, 0.0013856900000000 ] - [ -0.0000213800000000, 0.0011749000000000, -0.0000427100000000 ] - [ -0.0001363200000000, -0.0028192200000000, -0.0006142500000000 ] - [ 0.0000647600000000, 0.0010732600000000, 0.0002554200000000 ] - [ -0.0695698500000000, 0.2028779100000000, 0.0051592800000000 ] - [ 0.0007873300000000, -0.0063464400000000, 0.0000994400000000 ] - [ -0.0007926700000000, 0.0021752900000000, 0.0001090300000000 ] - [ 0.0003410900000000, -0.0016926100000000, -0.0000720600000000 ] - [ -0.0003768400000000, 0.0019974300000000, -0.0000977500000000 ] - [ 0.0001722000000000, -0.0009593100000000, 0.0003059500000000 ] - [ -0.0015815400000000, 0.0037680400000000, -0.0002650700000000 ] - [ 0.0005995100000000, -0.0016369600000000, 0.0001409300000000 ] - [ 0.0002068000000000, 0.0024817100000000, 0.0004553400000000 ] - [ 0.0004740200000000, -0.0019068600000000, 0.0000901100000000 ] - [ 0.0001424700000000, 0.0008909100000000, 0.0003651500000000 ] - [ 0.0003882400000000, -0.0012579100000000, 0.0001014800000000 ] - [ -0.0000052000000000, -0.0358012500000000, -0.0037902900000000 ] - [ -0.0015203600000000, -0.0099563200000000, -0.0003335400000000 ] - [ -0.0003014900000000, 0.0001812200000000, -0.0001188800000000 ] - [ -0.0000186500000000, -0.0006281100000000, 0.0000686400000000 ] - [ 0.0000273600000000, -0.0006575800000000, -0.0015692200000000 ] - [ -0.0012991200000000, -0.0014395800000000, 0.0011191900000000 ] - [ 0.0008069700000000, -0.0014229500000000, 0.0012216200000000 ] - [ -0.0019426900000000, -0.0006721000000000, -0.0020254200000000 ] - [ 0.0106045800000000, -0.0025760300000000, -0.0047938300000000 ] - [ -0.0014801500000000, -0.0015448100000000, 0.0005581100000000 ] - [ 0.0006529000000000, 0.0000622800000000, 0.0005260600000000 ] - [ 0.0004019300000000, -0.0005296600000000, -0.0003231000000000 ] - [ 0.0004591200000000, 0.0038398200000000, -0.0025712300000000 ] - [ 0.0000488300000000, -0.0014648300000000, -0.0000263200000000 ] - [ 0.0029115600000000, 0.0038448700000000, 0.0052258400000000 ] - [ -0.0000989100000000, -0.0014649200000000, -0.0004958600000000 ] - [ -0.0003950300000000, -0.0005718900000000, -0.0002330600000000 ] - [ 0.0003141300000000, -0.0005793000000000, 0.0005913200000000 ] - [ -0.0021841100000000, -0.0013275600000000, 0.0005877400000000 ] - [ 0.0008579000000000, -0.0013389300000000, -0.0009062400000000 ] - [ -0.0009388400000000, 0.0007352300000000, 0.0008966800000000 ] - [ -0.0004452200000000, -0.0006995800000000, -0.0000031700000000 ] - [ -0.0004880900000000, 0.0008542900000000, -0.0001289600000000 ] - [ -0.0005718100000000, -0.0008123600000000, 0.0003826700000000 ] - [ -0.0043593300000000, -0.0001009000000000, -0.0009836700000000 ] - [ 0.0020675900000000, -0.0015013200000000, 0.0005381900000000 ] - [ -0.0001390900000000, 0.0005443100000000, 0.0006448200000000 ] - [ 0.0010378900000000, -0.0005208300000000, 0.0000830500000000 ] - [ 0.0156723400000000, 0.0001711900000000, -0.0027484100000000 ] - [ -0.0010314600000000, -0.0016733600000000, -0.0002491700000000 ] - [ 0.0013118600000000, 0.0008018600000000, 0.0000056300000000 ] - [ -0.0001916200000000, -0.0007377400000000, -0.0002536900000000 ] - [ 0.0014284400000000, 0.0006726600000000, 0.0080025000000000 ] - [ -0.0008761700000000, -0.0010574800000000, -0.0008863600000000 ] - [ 0.0006128700000000, 0.0015749900000000, -0.0081190000000000 ] - [ -0.0007279700000000, -0.0019955000000000, 0.0005239600000000 ] - [ -0.0042199600000000, 0.0016772500000000, 0.0010371000000000 ] - [ 0.0005665800000000, -0.0015819500000000, 0.0000682700000000 ] - [ 0.0002051600000000, 0.0011572800000000, 0.0006292900000000 ] - [ 0.0002238900000000, -0.0007839600000000, 0.0004129200000000 ] - [ 0.0012589500000000, 0.0005056100000000, -0.0015285600000000 ] - [ -0.0006103400000000, -0.0005674800000000, 0.0000448200000000 ] - [ 0.0010671500000000, 0.0001318300000000, 0.0002309600000000 ] - [ -0.0004681000000000, -0.0004954200000000, -0.0005201600000000 ] - [ -0.0010985200000000, 0.0002614600000000, -0.0019036100000000 ] - [ 0.0003695500000000, -0.0010783700000000, 0.0010855900000000 ] - [ -0.0104567200000000, -0.0035912500000000, 0.0085883300000000 ] - [ 0.0019957900000000, -0.0023026100000000, -0.0013842200000000 ] - [ 0.0006820600000000, 0.0002833500000000, 0.0006188600000000 ] - [ 0.0001429700000000, -0.0010739200000000, -0.0000266300000000 ] - [ 0.0005413300000000, 0.0008139300000000, 0.0001665800000000 ] - [ 0.0000113700000000, -0.0004294900000000, 0.0003261000000000 ] - [ 0.0007008100000000, -0.0021046200000000, -0.0018724900000000 ] - [ -0.0011854800000000, 0.0020468600000000, -0.0000388500000000 ] - [ -0.0010456200000000, -0.0014257200000000, -0.0003223800000000 ] - [ -0.0008570000000000, 0.0013168300000000, -0.0007111600000000 ] - [ 0.0413871800000000, -0.0980115500000000, -0.0417451500000000 ] - [ 0.0014388500000000, 0.0066488100000000, -0.0010517100000000 ] - [ 0.0000717100000000, -0.0022744400000000, -0.0026530300000000 ] - [ -0.0005389300000000, 0.0016999600000000, 0.0008209300000000 ] - [ -0.0013281500000000, -0.0007121500000000, 0.0085274600000000 ] - [ 0.0018157800000000, 0.0022957700000000, -0.0012697700000000 ] - [ -0.0011099600000000, 0.0010771200000000, -0.0013477400000000 ] - [ 0.0014248800000000, 0.0017458100000000, 0.0010378100000000 ] - [ 0.0018699900000000, -0.0011619700000000, -0.0004102400000000 ] - [ -0.0001189100000000, 0.0011667300000000, -0.0006703600000000 ] - [ 0.0100514200000000, -0.0013638100000000, -0.0001631900000000 ] - [ -0.0020510600000000, 0.0027469200000000, 0.0001030500000000 ] - [ -0.0006779000000000, -0.0015321000000000, 0.0003295400000000 ] - [ 0.0001932800000000, 0.0014924700000000, 0.0003609300000000 ] - [ -0.0040291000000000, -0.0027648100000000, 0.0035235100000000 ] - [ 0.0005869800000000, 0.0024543600000000, 0.0001374300000000 ] - [ -0.0043440100000000, -0.0223998800000000, 0.0055308100000000 ] - [ -0.0007933200000000, 0.0042496900000000, 0.0013173500000000 ] - [ 0.0042306100000000, -0.0041095000000000, 0.0008423200000000 ] - [ -0.0001775400000000, 0.0026207700000000, -0.0010813100000000 ] - [ 0.0113094400000000, -0.0373332000000000, 0.0199189000000000 ] - [ 0.0039358900000000, 0.0097949900000000, 0.0052889100000000 ] - [ 0.0001198900000000, -0.0013093600000000, 0.0011245400000000 ] - [ -0.0000975700000000, 0.0020091000000000, -0.0012277200000000 ] - [ 0.0002999300000000, -0.0015132900000000, 0.0011000400000000 ] - [ -0.0008161200000000, 0.0014974100000000, -0.0000264700000000 ] - [ 0.0000318000000000, -0.0009701900000000, -0.0004061300000000 ] - [ -0.0009084400000000, 0.0009707400000000, 0.0011376400000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001039600000000, -0.0000987000000000, -0.0004491600000000 ] - [ 0.0001079600000000, 0.0000616300000000, -0.0004527600000000 ] - [ -0.0000253700000000, -0.0000165000000000, 0.0004692200000000 ] - [ -0.0000491600000000, 0.0002276700000000, 0.0006775400000000 ] - [ -0.0004151000000000, -0.0006720400000000, 0.0004457100000000 ] - [ -0.0008572600000000, 0.0008810000000000, 0.0011563500000000 ] - [ 0.0003052300000000, 0.0010012700000000, -0.0012363600000000 ] - [ 0.0012298200000000, -0.0017716100000000, -0.0015048800000000 ] - [ 0.0008245900000000, 0.0001130500000000, -0.0011245500000000 ] - [ 0.0000227700000000, 0.0000399400000000, -0.0002076000000000 ] - [ -0.0005710600000000, -0.0002441800000000, 0.0012009300000000 ] - [ 0.0000282300000000, 0.0000627000000000, 0.0002274200000000 ] - [ -0.0055709800000000, -0.0007050500000000, 0.0006232700000000 ] - [ -0.0000742300000000, 0.0000509700000000, 0.0002310400000000 ] - [ 0.0012120300000000, 0.0005134600000000, -0.0022533100000000 ] - [ 0.0000503300000000, 0.0000515700000000, -0.0002222900000000 ] - [ 0.0370691500000000, -0.0080980000000000, -0.1113350200000000 ] - [ 0.0003453500000000, -0.0005158900000000, -0.0004459200000000 ] - [ -0.0002704700000000, -0.0005223900000000, 0.0034684600000000 ] - [ 0.0000967700000000, -0.0003415300000000, 0.0001570500000000 ] - [ 0.0007528600000000, 0.0005120800000000, 0.0005704700000000 ] - [ -0.0000829700000000, 0.0001080300000000, 0.0001906400000000 ] - [ -0.0017841800000000, 0.0006774300000000, 0.0000781800000000 ] - [ -0.0002006100000000, 0.0002722800000000, 0.0001738700000000 ] - [ -0.0007156200000000, 0.0000410700000000, -0.0004163000000000 ] - [ -0.0000046200000000, -0.0003213200000000, -0.0000493200000000 ] - [ 0.0002690100000000, -0.0000444700000000, 0.0007465200000000 ] - [ 0.0001845900000000, -0.0003106800000000, 0.0003437500000000 ] - [ 0.0018541600000000, -0.0034397100000000, -0.0094159400000000 ] - [ 0.0005964400000000, 0.0000954700000000, -0.0019027500000000 ] - [ -0.0003458000000000, 0.0003007500000000, 0.0034540600000000 ] - [ 0.0000567000000000, 0.0004789000000000, 0.0007686500000000 ] - [ -0.0003368700000000, 0.0016111300000000, -0.0002716800000000 ] - [ -0.0004976600000000, -0.0016508300000000, 0.0001296400000000 ] - [ 0.0003198000000000, -0.0015396600000000, 0.0001128500000000 ] - [ 0.0006478300000000, 0.0011552600000000, -0.0002785400000000 ] - [ 0.0002886500000000, 0.0009749400000000, -0.0037272200000000 ] - [ 0.0006067800000000, -0.0003137400000000, -0.0006692800000000 ] - [ 0.0004407300000000, -0.0002727000000000, 0.0024690800000000 ] - [ 0.0005663400000000, 0.0000314300000000, 0.0003188400000000 ] - [ -0.0061952600000000, 0.0056173000000000, 0.0059296900000000 ] - [ -0.0001225900000000, -0.0000874600000000, -0.0001480600000000 ] - [ 0.0059056300000000, -0.0021705200000000, 0.0059894400000000 ] - [ -0.0000520800000000, 0.0003892500000000, -0.0001514900000000 ] - [ 0.0003036000000000, 0.0001763500000000, 0.0001634100000000 ] - [ 0.0001562200000000, -0.0006452300000000, 0.0001652400000000 ] - [ -0.0017968600000000, -0.0013153500000000, 0.0000139700000000 ] - [ -0.0006942100000000, 0.0001702300000000, 0.0000123400000000 ] - [ -0.0012705800000000, -0.0001988000000000, 0.0006325300000000 ] - [ -0.0007309700000000, 0.0001014100000000, 0.0002757800000000 ] - [ -0.0005813800000000, 0.0002498600000000, -0.0000285100000000 ] - [ -0.0007390900000000, -0.0001918700000000, 0.0002082700000000 ] - [ 0.0006098200000000, 0.0004206600000000, -0.0022682500000000 ] - [ 0.0005021300000000, 0.0001142500000000, -0.0002213900000000 ] - [ 0.0008709200000000, 0.0000360300000000, 0.0020573700000000 ] - [ 0.0006944800000000, 0.0000194000000000, 0.0006963600000000 ] - [ -0.0003369700000000, 0.0006589700000000, -0.0061303700000000 ] - [ 0.0001377300000000, -0.0001193800000000, -0.0006616700000000 ] - [ 0.0006005600000000, 0.0001189300000000, 0.0028194300000000 ] - [ 0.0000519300000000, -0.0000294400000000, 0.0000183200000000 ] - [ 0.0041925300000000, -0.0056543400000000, 0.0137176800000000 ] - [ -0.0005433500000000, 0.0002104300000000, -0.0001883600000000 ] - [ -0.0046499500000000, 0.0091713400000000, 0.0117530600000000 ] - [ -0.0004850900000000, -0.0006471300000000, -0.0002921300000000 ] - [ -0.0044194400000000, -0.0008729100000000, -0.0007987300000000 ] - [ -0.0000891800000000, 0.0000767300000000, -0.0000023100000000 ] - [ 0.0005644900000000, 0.0003707600000000, 0.0013226700000000 ] - [ 0.0001303500000000, -0.0000911200000000, 0.0006277900000000 ] - [ -0.0014565200000000, 0.0007108400000000, -0.0006507600000000 ] - [ -0.0003442000000000, -0.0002343700000000, -0.0003064700000000 ] - [ 0.0010206800000000, -0.0005936400000000, -0.0002428700000000 ] - [ 0.0001455800000000, 0.0000820700000000, -0.0002803600000000 ] - [ 0.0017386300000000, 0.0016443300000000, 0.0029674800000000 ] - [ 0.0000988900000000, -0.0006765200000000, 0.0005310400000000 ] - [ -0.0078322100000000, -0.0064293400000000, 0.0051040500000000 ] - [ 0.0002244800000000, 0.0006028300000000, -0.0004242200000000 ] - [ -0.0009408400000000, -0.0002034400000000, -0.0002145000000000 ] - [ -0.0000823300000000, 0.0004385700000000, -0.0003123400000000 ] - [ 0.0003147000000000, 0.0002444800000000, 0.0004995400000000 ] - [ 0.0001473700000000, 0.0000841200000000, 0.0005759300000000 ] - [ 0.0020767200000000, 0.0000992600000000, -0.0010566200000000 ] - [ -0.0003774300000000, -0.0001046200000000, -0.0001974700000000 ] - [ -0.0013758300000000, -0.0003140600000000, -0.0009319200000000 ] - [ -0.0007150400000000, 0.0002310800000000, -0.0008119500000000 ] - [ -0.0294565300000000, 0.0415980400000000, 0.0553251100000000 ] - [ -0.0009038800000000, 0.0008014100000000, 0.0014409100000000 ] - [ 0.0001112200000000, -0.0005744100000000, -0.0088114600000000 ] - [ -0.0006537400000000, -0.0002167300000000, -0.0001669000000000 ] - [ 0.0049708500000000, -0.0048796600000000, 0.0031999800000000 ] - [ 0.0011005100000000, 0.0010179600000000, 0.0008598800000000 ] - [ -0.0015715600000000, 0.0038899300000000, -0.0020479300000000 ] - [ 0.0002010100000000, -0.0005228900000000, -0.0002404700000000 ] - [ -0.0015245500000000, -0.0005360400000000, -0.0022584600000000 ] - [ 0.0002447300000000, 0.0005313800000000, -0.0010942300000000 ] - [ 0.0072186500000000, 0.0006845100000000, 0.0036982900000000 ] - [ 0.0008443600000000, -0.0005744400000000, 0.0000657500000000 ] - [ -0.0003457700000000, 0.0001942000000000, -0.0003905100000000 ] - [ 0.0001161700000000, -0.0001071400000000, -0.0001154000000000 ] - [ 0.0020886600000000, -0.0004239900000000, 0.0011917100000000 ] - [ 0.0006389000000000, 0.0005347400000000, 0.0011554200000000 ] - [ -0.0062041400000000, -0.0043395300000000, 0.0134580300000000 ] - [ -0.0002678200000000, -0.0005159400000000, 0.0005523300000000 ] - [ -0.0036028100000000, -0.0021995600000000, -0.0064560800000000 ] - [ 0.0002854000000000, 0.0005725000000000, -0.0013184300000000 ] - [ 0.0066089800000000, -0.0231154600000000, 0.0243511100000000 ] - [ -0.0002960400000000, -0.0000070600000000, 0.0009117000000000 ] - [ -0.0004624500000000, -0.0020872400000000, -0.0048046600000000 ] - [ -0.0001812500000000, 0.0005998200000000, -0.0014141100000000 ] - [ 0.0003471700000000, -0.0003658000000000, 0.0013338400000000 ] - [ 0.0001179200000000, 0.0003018400000000, 0.0007703800000000 ] - [ -0.0000963200000000, -0.0000409300000000, -0.0009433000000000 ] - [ -0.0001619000000000, -0.0000624500000000, -0.0000638700000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0001058600000000, 0.0001004900000000, 0.0004483400000000 ] - [ -0.0001088000000000, -0.0000637100000000, 0.0004506400000000 ] - [ 0.0000259800000000, 0.0000151100000000, -0.0004639900000000 ] - [ 0.0000489600000000, -0.0002277800000000, -0.0006729300000000 ] - [ 0.0004156200000000, 0.0006727400000000, -0.0004519500000000 ] - [ 0.0008567800000000, -0.0008841100000000, -0.0011752500000000 ] - [ -0.0003045700000000, -0.0009987700000000, 0.0012364800000000 ] - [ -0.0012238000000000, 0.0017617900000000, 0.0015073700000000 ] - [ -0.0008295000000000, -0.0001146100000000, 0.0011242900000000 ] - [ -0.0000231500000000, -0.0000406000000000, 0.0002065000000000 ] - [ 0.0005718600000000, 0.0002440600000000, -0.0011915900000000 ] - [ -0.0000279400000000, -0.0000611600000000, -0.0002251500000000 ] - [ 0.0054726900000000, 0.0007034200000000, -0.0007404200000000 ] - [ 0.0000734500000000, -0.0000495400000000, -0.0002345400000000 ] - [ -0.0012041100000000, -0.0005057400000000, 0.0022500600000000 ] - [ -0.0000504200000000, -0.0000506900000000, 0.0002245700000000 ] - [ -0.0365924400000000, 0.0063765500000000, 0.1111321500000000 ] - [ -0.0000720600000000, -0.0000057300000000, 0.0001278500000000 ] - [ 0.0005423900000000, 0.0000049700000000, -0.0037823100000000 ] - [ 0.0001708300000000, -0.0001694900000000, -0.0004693800000000 ] - [ -0.0010310100000000, -0.0000010200000000, -0.0002522600000000 ] - [ -0.0001891800000000, 0.0004069500000000, 0.0001273300000000 ] - [ 0.0015141500000000, -0.0001613400000000, 0.0002210700000000 ] - [ -0.0000659200000000, 0.0002350800000000, 0.0001369000000000 ] - [ 0.0009900300000000, -0.0005508700000000, 0.0007330800000000 ] - [ 0.0002733400000000, -0.0001889100000000, 0.0003593100000000 ] - [ 0.0000019500000000, -0.0004688300000000, -0.0004321700000000 ] - [ 0.0000855500000000, -0.0002031600000000, -0.0000316200000000 ] - [ -0.0015857800000000, 0.0038481700000000, 0.0091024500000000 ] - [ -0.0003188000000000, 0.0004396300000000, 0.0015882100000000 ] - [ 0.0006251900000000, 0.0002282000000000, -0.0037709600000000 ] - [ 0.0002100500000000, 0.0000243700000000, -0.0010808800000000 ] - [ 0.0000675500000000, -0.0021408200000000, -0.0000375000000000 ] - [ 0.0002245900000000, 0.0011214100000000, -0.0004263300000000 ] - [ -0.0005981300000000, 0.0010192400000000, -0.0004390800000000 ] - [ -0.0009138700000000, -0.0016571500000000, -0.0000436300000000 ] - [ 0.0009645300000000, -0.0009644900000000, 0.0033288000000000 ] - [ 0.0006629600000000, 0.0003103900000000, 0.0002363600000000 ] - [ 0.0008408000000000, 0.0002651800000000, -0.0028976100000000 ] - [ 0.0007115900000000, -0.0000303000000000, -0.0007587200000000 ] - [ 0.0059991000000000, -0.0051497900000000, -0.0063147900000000 ] - [ -0.0001474100000000, 0.0005986200000000, -0.0001615200000000 ] - [ -0.0061067300000000, 0.0026666600000000, -0.0062522700000000 ] - [ -0.0002185600000000, 0.0001223100000000, -0.0001631900000000 ] - [ -0.0005778100000000, -0.0006922000000000, 0.0001546100000000 ] - [ -0.0004323300000000, 0.0001336100000000, 0.0001557700000000 ] - [ 0.0015231900000000, 0.0008030300000000, 0.0002925300000000 ] - [ 0.0004260300000000, -0.0006876200000000, 0.0002884100000000 ] - [ -0.0000064800000000, 0.0002008600000000, -0.0001904000000000 ] - [ -0.0005457700000000, -0.0001014900000000, 0.0001714500000000 ] - [ -0.0006905800000000, -0.0002467300000000, 0.0004554900000000 ] - [ -0.0005368500000000, 0.0001893800000000, 0.0002299900000000 ] - [ 0.0006887200000000, -0.0004057800000000, 0.0027114300000000 ] - [ 0.0007799400000000, -0.0001215300000000, 0.0006611300000000 ] - [ 0.0003990800000000, -0.0000379800000000, -0.0016236800000000 ] - [ 0.0005793300000000, -0.0000176300000000, -0.0002643800000000 ] - [ 0.0005218000000000, -0.0007020500000000, 0.0054712900000000 ] - [ -0.0000407300000000, 0.0001182600000000, 0.0000360700000000 ] - [ -0.0005191100000000, -0.0001197500000000, -0.0034475900000000 ] - [ 0.0000526100000000, 0.0000271300000000, -0.0006362800000000 ] - [ -0.0055628800000000, 0.0057525700000000, -0.0143074500000000 ] - [ -0.0007326300000000, -0.0002126200000000, -0.0002474100000000 ] - [ 0.0032902900000000, -0.0090195500000000, -0.0119955300000000 ] - [ -0.0007902600000000, 0.0006436200000000, -0.0001430500000000 ] - [ 0.0045205000000000, 0.0008761200000000, 0.0014397100000000 ] - [ 0.0001959900000000, -0.0000779000000000, 0.0006211400000000 ] - [ -0.0004602000000000, -0.0003665700000000, -0.0006992800000000 ] - [ -0.0000259200000000, 0.0000893300000000, -0.0000077500000000 ] - [ 0.0013666700000000, -0.0007154100000000, 0.0000354000000000 ] - [ 0.0002446300000000, 0.0002345800000000, -0.0003111500000000 ] - [ -0.0011087100000000, 0.0005883500000000, -0.0003819600000000 ] - [ -0.0002475900000000, -0.0000817100000000, -0.0003413600000000 ] - [ -0.0018564000000000, -0.0016584700000000, -0.0023599300000000 ] - [ -0.0001986800000000, 0.0006826900000000, 0.0000965900000000 ] - [ 0.0076618000000000, 0.0063442000000000, -0.0044401400000000 ] - [ -0.0003243200000000, -0.0006032600000000, 0.0010329000000000 ] - [ 0.0012155100000000, 0.0007133400000000, 0.0005330400000000 ] - [ 0.0003510200000000, 0.0000714800000000, 0.0006230500000000 ] - [ -0.0000429600000000, 0.0002728300000000, -0.0001857800000000 ] - [ 0.0001212800000000, 0.0004258400000000, -0.0002619400000000 ] - [ -0.0033607000000000, -0.0001044200000000, 0.0001130100000000 ] - [ -0.0009080400000000, 0.0001058600000000, -0.0007393000000000 ] - [ 0.0000828300000000, 0.0003099900000000, 0.0000085600000000 ] - [ -0.0005723000000000, -0.0002271000000000, -0.0001146900000000 ] - [ 0.0272581700000000, -0.0402325000000000, -0.0541566900000000 ] - [ -0.0003905500000000, -0.0008031000000000, -0.0004962000000000 ] - [ -0.0014038900000000, 0.0005778200000000, 0.0097563300000000 ] - [ -0.0006290600000000, 0.0002208000000000, 0.0010958900000000 ] - [ -0.0037140000000000, 0.0048985600000000, -0.0023100300000000 ] - [ 0.0001861200000000, -0.0010173400000000, 0.0000614400000000 ] - [ 0.0028556200000000, -0.0038686700000000, 0.0029804800000000 ] - [ 0.0010821900000000, 0.0005187200000000, 0.0011764300000000 ] - [ 0.0028246000000000, 0.0005407700000000, 0.0013305000000000 ] - [ 0.0010430500000000, -0.0005360200000000, 0.0001605800000000 ] - [ -0.0059179900000000, -0.0006915100000000, -0.0045905500000000 ] - [ 0.0004362900000000, 0.0005822200000000, -0.0009850700000000 ] - [ 0.0008094600000000, -0.0001967700000000, 0.0012030200000000 ] - [ 0.0003373400000000, 0.0001092100000000, 0.0009338900000000 ] - [ -0.0016673600000000, 0.0004169900000000, -0.0003439300000000 ] - [ -0.0001886500000000, -0.0005323000000000, -0.0003333700000000 ] - [ 0.0072236800000000, 0.0049945900000000, -0.0147957000000000 ] - [ 0.0007238800000000, 0.0005194300000000, -0.0013838700000000 ] - [ 0.0040231800000000, 0.0021835900000000, 0.0056186300000000 ] - [ 0.0001656700000000, -0.0005680600000000, 0.0005023800000000 ] - [ -0.0067450400000000, 0.0223271900000000, -0.0249796000000000 ] - [ -0.0001369800000000, 0.0000319400000000, -0.0016960100000000 ] - [ 0.0000097100000000, 0.0021045800000000, 0.0039951700000000 ] - [ -0.0002774000000000, -0.0006095200000000, 0.0005875600000000 ] - [ -0.0008012500000000, 0.0003642000000000, -0.0005283300000000 ] - [ -0.0005702900000000, -0.0002984400000000, 0.0000395800000000 ] - [ -0.0003570200000000, 0.0000420200000000, 0.0017647900000000 ] - [ -0.0002913200000000, 0.0000615100000000, 0.0008884400000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0016858000000000, 0.0013084400000000, 0.0010745800000000 ] - [ 0.0003449200000000, -0.0001270800000000, 0.0002226800000000 ] - [ 0.0040743800000000, 0.0010784700000000, -0.0022520100000000 ] - [ 0.0002824600000000, -0.0002987500000000, -0.0002501800000000 ] - [ -0.0013602700000000, 0.0002154300000000, -0.0007678300000000 ] - [ -0.0003599900000000, 0.0001927000000000, -0.0002049700000000 ] - [ -0.0005328400000000, 0.0000659500000000, 0.0002871700000000 ] - [ -0.0002840600000000, 0.0001435000000000, 0.0001899700000000 ] - [ 0.0016858000000000, -0.0013084400000000, 0.0010745800000000 ] - [ 0.0003449200000000, 0.0001270800000000, 0.0002226800000000 ] - [ 0.0040743800000000, -0.0010784700000000, -0.0022520100000000 ] - [ 0.0002824600000000, 0.0002987500000000, -0.0002501800000000 ] - [ -0.0013602700000000, -0.0002154300000000, -0.0007678300000000 ] - [ -0.0003599900000000, -0.0001927000000000, -0.0002049700000000 ] - [ -0.0005328400000000, -0.0000659500000000, 0.0002871700000000 ] - [ -0.0002840600000000, -0.0001435000000000, 0.0001899700000000 ] - [ 0.0072557400000000, -0.0101026400000000, -0.0005138800000000 ] - [ -0.0001888700000000, 0.0018608600000000, -0.0001928900000000 ] - [ 0.0004293200000000, -0.0002764100000000, -0.0003599400000000 ] - [ 0.0001195300000000, -0.0000220000000000, -0.0002359000000000 ] - [ 0.0014775300000000, 0.0005582300000000, -0.0004694200000000 ] - [ 0.0003352100000000, 0.0000683200000000, 0.0000723700000000 ] - [ 0.0010594700000000, 0.0001066300000000, 0.0002192000000000 ] - [ 0.0003684100000000, 0.0001912100000000, 0.0000637600000000 ] - [ 0.0045195800000000, 0.0047481600000000, 0.0001955000000000 ] - [ 0.0003198500000000, -0.0016955700000000, 0.0002998400000000 ] - [ 0.0002143000000000, 0.0005175100000000, -0.0000716900000000 ] - [ 0.0001151900000000, -0.0006572000000000, 0.0001054900000000 ] - [ -0.0001888700000000, -0.0018608600000000, -0.0001928900000000 ] - [ 0.0072557400000000, 0.0101026400000000, -0.0005138800000000 ] - [ 0.0001195300000000, 0.0000220000000000, -0.0002359000000000 ] - [ 0.0004293200000000, 0.0002764100000000, -0.0003599400000000 ] - [ -0.0038057600000000, 0.0010007400000000, 0.0038211400000000 ] - [ -0.0006872900000000, -0.0003528700000000, -0.0003178100000000 ] - [ -0.0031073600000000, 0.0017942400000000, -0.0050265500000000 ] - [ -0.0006227500000000, -0.0004933100000000, -0.0002581500000000 ] - [ -0.0845431900000000, 0.0000000000000000, 0.0273989200000000 ] - [ -0.0002063700000000, 0.0000000000000000, 0.0000862000000000 ] - [ -0.0011665800000000, 0.0000000000000000, -0.0007824900000000 ] - [ 0.0003574900000000, 0.0000000000000000, -0.0003214100000000 ] - [ -0.0038057600000000, -0.0010007400000000, 0.0038211400000000 ] - [ -0.0006872900000000, 0.0003528700000000, -0.0003178100000000 ] - [ -0.0031073600000000, -0.0017942400000000, -0.0050265500000000 ] - [ -0.0006227500000000, 0.0004933100000000, -0.0002581500000000 ] - [ 0.0014775300000000, -0.0005582300000000, -0.0004694200000000 ] - [ 0.0003352100000000, -0.0000683200000000, 0.0000723700000000 ] - [ 0.0010594700000000, -0.0001066300000000, 0.0002192000000000 ] - [ 0.0003684100000000, -0.0001912100000000, 0.0000637600000000 ] - [ -0.0008550000000000, 0.0011294100000000, -0.0005243200000000 ] - [ -0.0008550000000000, -0.0011294100000000, -0.0005243200000000 ] - [ -0.0008453600000000, 0.0007206400000000, 0.0011990100000000 ] - [ -0.0008453600000000, -0.0007206400000000, 0.0011990100000000 ] - [ 0.0027563400000000, 0.0000000000000000, 0.0009359400000000 ] - [ 0.0013371200000000, 0.0000000000000000, 0.0004503900000000 ] - [ 0.0013493800000000, 0.0000000000000000, -0.0000247400000000 ] - [ 0.0009472700000000, 0.0000000000000000, 0.0001179900000000 ] - [ 0.0033144200000000, -0.0006242100000000, -0.0004053200000000 ] - [ 0.0033144200000000, 0.0006242100000000, -0.0004053200000000 ] - [ 0.0008767300000000, 0.0001052100000000, -0.0003985400000000 ] - [ 0.0008767300000000, -0.0001052100000000, -0.0003985400000000 ] - [ -0.0001095400000000, -0.0002786000000000, 0.0007439300000000 ] - [ -0.0001095400000000, 0.0002786000000000, 0.0007439300000000 ] - [ -0.0001119500000000, -0.0006179100000000, -0.0012177100000000 ] - [ -0.0001119500000000, 0.0006179100000000, -0.0012177100000000 ] - [ -0.0027275300000000, 0.0023098100000000, -0.0000362900000000 ] - [ -0.0027275300000000, -0.0023098100000000, -0.0000362900000000 ] - [ -0.0011744600000000, -0.0002171300000000, 0.0000386700000000 ] - [ -0.0011744600000000, 0.0002171300000000, 0.0000386700000000 ] - [ 0.0038761700000000, 0.0000000000000000, -0.0131965500000000 ] - [ -0.0006366500000000, 0.0000000000000000, -0.0004315600000000 ] - [ -0.0004266100000000, 0.0000000000000000, 0.0052743200000000 ] - [ -0.0005031500000000, 0.0000000000000000, -0.0002501300000000 ] - [ 0.0013421000000000, 0.0000000000000000, 0.0008062300000000 ] - [ 0.0003489300000000, 0.0000000000000000, 0.0004131200000000 ] - [ 0.0016474000000000, 0.0000000000000000, -0.0001287900000000 ] - [ 0.0006123100000000, 0.0000000000000000, 0.0001360100000000 ] - [ 0.0003198500000000, 0.0016955700000000, 0.0002998400000000 ] - [ 0.0045195800000000, -0.0047481600000000, 0.0001955000000000 ] - [ 0.0001151900000000, 0.0006572000000000, 0.0001054900000000 ] - [ 0.0002143000000000, -0.0005175100000000, -0.0000716900000000 ] - [ 0.0004862900000000, -0.0047554000000000, 0.0007783800000000 ] - [ 0.0004862900000000, 0.0047554000000000, 0.0007783800000000 ] - [ 0.0005998100000000, -0.0006516400000000, -0.0010631800000000 ] - [ 0.0005998100000000, 0.0006516400000000, -0.0010631800000000 ] - [ -0.0039370800000000, 0.0042901200000000, 0.0033291400000000 ] - [ -0.0039370800000000, -0.0042901200000000, 0.0033291400000000 ] - [ -0.0013963100000000, 0.0001986300000000, -0.0000254500000000 ] - [ -0.0013963100000000, -0.0001986300000000, -0.0000254500000000 ] - [ 0.0283175800000000, 0.0000000000000000, -0.0025979500000000 ] - [ 0.0017089600000000, 0.0000000000000000, 0.0004894200000000 ] - [ 0.0064525900000000, 0.0000000000000000, 0.0006828700000000 ] - [ 0.0014592700000000, 0.0000000000000000, 0.0006243800000000 ] - [ -0.0016297800000000, 0.0000000000000000, 0.0000033400000000 ] - [ -0.0000838200000000, 0.0000000000000000, -0.0003152400000000 ] - [ -0.0025274100000000, 0.0000000000000000, -0.0008392000000000 ] - [ -0.0003653500000000, 0.0000000000000000, -0.0005499800000000 ] - [ -0.0009402500000000, -0.0009186200000000, 0.0010786700000000 ] - [ -0.0009402500000000, 0.0009186200000000, 0.0010786700000000 ] - [ -0.0023795000000000, -0.0015644300000000, -0.0008967700000000 ] - [ -0.0023795000000000, 0.0015644300000000, -0.0008967700000000 ] - [ 0.0030078800000000, 0.0032531200000000, -0.0020209900000000 ] - [ 0.0030078800000000, -0.0032531200000000, -0.0020209900000000 ] - [ 0.0005558700000000, 0.0013694300000000, 0.0006752900000000 ] - [ 0.0005558700000000, -0.0013694300000000, 0.0006752900000000 ] - [ 0.0404658000000000, 0.0000000000000000, -0.0130983800000000 ] - [ 0.0007343600000000, 0.0000000000000000, 0.0002044000000000 ] - [ -0.0006374800000000, 0.0000000000000000, -0.0012190300000000 ] - [ 0.0000555700000000, 0.0000000000000000, -0.0002368000000000 ] - [ -0.0096413500000000, 0.0000000000000000, 0.0007617500000000 ] - [ -0.0010394300000000, 0.0000000000000000, 0.0007850900000000 ] - [ -0.0017977800000000, 0.0000000000000000, 0.0004095900000000 ] - [ -0.0005967500000000, 0.0000000000000000, 0.0006423400000000 ]- atom: 37 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0016796600000000, -0.0013132000000000, -0.0010830300000000 ] - [ -0.0003437200000000, 0.0001277400000000, -0.0002233000000000 ] - [ -0.0040225500000000, -0.0012004600000000, 0.0023434000000000 ] - [ -0.0002800300000000, 0.0002999600000000, 0.0002526100000000 ] - [ 0.0013648500000000, -0.0002156800000000, 0.0007762500000000 ] - [ 0.0003602700000000, -0.0001929500000000, 0.0002077400000000 ] - [ 0.0005328100000000, -0.0000665400000000, -0.0002921100000000 ] - [ 0.0002843500000000, -0.0001440800000000, -0.0001926500000000 ] - [ -0.0016796600000000, 0.0013132000000000, -0.0010830300000000 ] - [ -0.0003437200000000, -0.0001277400000000, -0.0002233000000000 ] - [ -0.0040225500000000, 0.0012004600000000, 0.0023434000000000 ] - [ -0.0002800300000000, -0.0002999600000000, 0.0002526100000000 ] - [ 0.0013648500000000, 0.0002156800000000, 0.0007762500000000 ] - [ 0.0003602700000000, 0.0001929500000000, 0.0002077400000000 ] - [ 0.0005328100000000, 0.0000665400000000, -0.0002921100000000 ] - [ 0.0002843500000000, 0.0001440800000000, -0.0001926500000000 ] - [ -0.0070784800000000, 0.0097264900000000, 0.0001719400000000 ] - [ 0.0004652600000000, -0.0023969400000000, -0.0001282800000000 ] - [ -0.0001534700000000, -0.0002422400000000, 0.0000486100000000 ] - [ 0.0001509300000000, -0.0004911000000000, -0.0000818200000000 ] - [ -0.0017470600000000, -0.0000468100000000, 0.0007874900000000 ] - [ -0.0006077300000000, 0.0004520900000000, 0.0002490200000000 ] - [ -0.0013305700000000, 0.0004079600000000, 0.0001072500000000 ] - [ -0.0006408900000000, 0.0003246400000000, 0.0002604300000000 ] - [ -0.0042083900000000, -0.0052201100000000, 0.0001114600000000 ] - [ -0.0000595300000000, 0.0011749400000000, 0.0000171200000000 ] - [ 0.0000524400000000, -0.0010326600000000, 0.0003922000000000 ] - [ 0.0001530500000000, 0.0001446700000000, 0.0002139800000000 ] - [ 0.0004652600000000, 0.0023969400000000, -0.0001282800000000 ] - [ -0.0070784800000000, -0.0097264900000000, 0.0001719400000000 ] - [ 0.0001509300000000, 0.0004911000000000, -0.0000818200000000 ] - [ -0.0001534700000000, 0.0002422400000000, 0.0000486100000000 ] - [ 0.0035870100000000, -0.0015058400000000, -0.0041087700000000 ] - [ 0.0004161800000000, -0.0001701300000000, -0.0000056800000000 ] - [ 0.0028595300000000, -0.0023383500000000, 0.0047370700000000 ] - [ 0.0003571100000000, -0.0000192200000000, -0.0000606100000000 ] - [ 0.0881491800000000, 0.0000000000000000, -0.0306636100000000 ] - [ 0.0014916500000000, 0.0000000000000000, -0.0005127700000000 ] - [ 0.0024432700000000, 0.0000000000000000, 0.0003731500000000 ] - [ 0.0009229300000000, 0.0000000000000000, -0.0001110600000000 ] - [ 0.0035870100000000, 0.0015058400000000, -0.0041087700000000 ] - [ 0.0004161800000000, 0.0001701300000000, -0.0000056800000000 ] - [ 0.0028595300000000, 0.0023383500000000, 0.0047370700000000 ] - [ 0.0003571100000000, 0.0000192200000000, -0.0000606100000000 ] - [ -0.0017470600000000, 0.0000468100000000, 0.0007874900000000 ] - [ -0.0006077300000000, -0.0004520900000000, 0.0002490200000000 ] - [ -0.0013305700000000, -0.0004079600000000, 0.0001072500000000 ] - [ -0.0006408900000000, -0.0003246400000000, 0.0002604300000000 ] - [ -0.0004319600000000, -0.0011318600000000, 0.0009565500000000 ] - [ -0.0004319600000000, 0.0011318600000000, 0.0009565500000000 ] - [ -0.0004382600000000, -0.0007201400000000, -0.0007605600000000 ] - [ -0.0004382600000000, 0.0007201400000000, -0.0007605600000000 ] - [ -0.0014813300000000, 0.0000000000000000, -0.0005076800000000 ] - [ -0.0000571900000000, 0.0000000000000000, -0.0000226900000000 ] - [ -0.0000676600000000, 0.0000000000000000, 0.0004592900000000 ] - [ 0.0003329600000000, 0.0000000000000000, 0.0003077500000000 ] - [ -0.0032219500000000, 0.0006309400000000, -0.0002253200000000 ] - [ -0.0032219500000000, -0.0006309400000000, -0.0002253200000000 ] - [ -0.0007697200000000, -0.0001048300000000, -0.0002324000000000 ] - [ -0.0007697200000000, 0.0001048300000000, -0.0002324000000000 ] - [ -0.0011656400000000, 0.0002773100000000, -0.0011826700000000 ] - [ -0.0011656400000000, -0.0002773100000000, -0.0011826700000000 ] - [ -0.0011683800000000, 0.0006226600000000, 0.0007986800000000 ] - [ -0.0011683800000000, -0.0006226600000000, 0.0007986800000000 ] - [ 0.0028146100000000, -0.0023455100000000, 0.0006724300000000 ] - [ 0.0028146100000000, 0.0023455100000000, 0.0006724300000000 ] - [ 0.0012816200000000, 0.0002146300000000, 0.0005974000000000 ] - [ 0.0012816200000000, -0.0002146300000000, 0.0005974000000000 ] - [ -0.0039812400000000, 0.0000000000000000, 0.0124679800000000 ] - [ 0.0005327000000000, 0.0000000000000000, -0.0002030600000000 ] - [ 0.0003168300000000, 0.0000000000000000, -0.0058930100000000 ] - [ 0.0003959900000000, 0.0000000000000000, -0.0003834100000000 ] - [ -0.0014395800000000, 0.0000000000000000, -0.0001751000000000 ] - [ -0.0004478500000000, 0.0000000000000000, 0.0002170800000000 ] - [ -0.0017158200000000, 0.0000000000000000, 0.0007483100000000 ] - [ -0.0007177100000000, 0.0000000000000000, 0.0005007000000000 ] - [ -0.0000595300000000, -0.0011749400000000, 0.0000171200000000 ] - [ -0.0042083900000000, 0.0052201100000000, 0.0001114600000000 ] - [ 0.0001530500000000, -0.0001446700000000, 0.0002139800000000 ] - [ 0.0000524400000000, 0.0010326600000000, 0.0003922000000000 ] - [ -0.0017373500000000, 0.0047388300000000, -0.0016899500000000 ] - [ -0.0017373500000000, -0.0047388300000000, -0.0016899500000000 ] - [ -0.0018831100000000, 0.0006505700000000, 0.0001425800000000 ] - [ -0.0018831100000000, -0.0006505700000000, 0.0001425800000000 ] - [ 0.0026685700000000, -0.0043132900000000, -0.0024329700000000 ] - [ 0.0026685700000000, 0.0043132900000000, -0.0024329700000000 ] - [ 0.0001065800000000, -0.0001931800000000, 0.0009435500000000 ] - [ 0.0001065800000000, 0.0001931800000000, 0.0009435500000000 ] - [ -0.0272145200000000, 0.0000000000000000, 0.0047225000000000 ] - [ -0.0004231700000000, 0.0000000000000000, 0.0004308500000000 ] - [ -0.0051765800000000, 0.0000000000000000, 0.0002189400000000 ] - [ -0.0001762700000000, 0.0000000000000000, 0.0002924200000000 ] - [ 0.0029116100000000, 0.0000000000000000, -0.0009217300000000 ] - [ 0.0013675700000000, 0.0000000000000000, -0.0006040600000000 ] - [ 0.0038156100000000, 0.0000000000000000, -0.0000878200000000 ] - [ 0.0016492100000000, 0.0000000000000000, -0.0003674200000000 ] - [ 0.0013916000000000, 0.0009211400000000, -0.0002628100000000 ] - [ 0.0013916000000000, -0.0009211400000000, -0.0002628100000000 ] - [ 0.0028327500000000, 0.0015575600000000, 0.0017039700000000 ] - [ 0.0028327500000000, -0.0015575600000000, 0.0017039700000000 ] - [ -0.0025982200000000, -0.0032396700000000, 0.0012365200000000 ] - [ -0.0025982200000000, 0.0032396700000000, 0.0012365200000000 ] - [ -0.0001109800000000, -0.0013687000000000, -0.0015009900000000 ] - [ -0.0001109800000000, 0.0013687000000000, -0.0015009900000000 ] - [ -0.0431748000000000, 0.0000000000000000, 0.0137156900000000 ] - [ -0.0011910000000000, 0.0000000000000000, -0.0010261700000000 ] - [ 0.0001586400000000, 0.0000000000000000, 0.0003761600000000 ] - [ -0.0005071300000000, 0.0000000000000000, -0.0005808500000000 ] - [ 0.0091754700000000, 0.0000000000000000, 0.0000978400000000 ] - [ 0.0005950500000000, 0.0000000000000000, 0.0000334700000000 ] - [ 0.0013570300000000, 0.0000000000000000, 0.0003986800000000 ] - [ 0.0001523700000000, 0.0000000000000000, 0.0001709700000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0007533600000000, 0.0005159700000000, -0.0004964200000000 ] - [ -0.0000275100000000, -0.0004864800000000, 0.0001451000000000 ] - [ 0.0005193300000000, 0.0040480200000000, 0.0015668800000000 ] - [ -0.0002107300000000, -0.0011061700000000, -0.0007615100000000 ] - [ -0.0004961100000000, 0.0004724700000000, -0.0003792500000000 ] - [ 0.0001443000000000, -0.0004295200000000, 0.0001215300000000 ] - [ -0.0001832300000000, 0.0003201600000000, 0.0000011500000000 ] - [ 0.0000977100000000, -0.0003149000000000, -0.0000440000000000 ] - [ -0.0007498800000000, 0.0005247200000000, 0.0004910600000000 ] - [ 0.0000284800000000, -0.0004865300000000, -0.0001435200000000 ] - [ -0.0003233000000000, 0.0042969200000000, -0.0013634000000000 ] - [ 0.0002094000000000, -0.0011032500000000, 0.0007560500000000 ] - [ 0.0004946600000000, 0.0004727500000000, 0.0003800500000000 ] - [ -0.0001441100000000, -0.0004300800000000, -0.0001202700000000 ] - [ 0.0001824600000000, 0.0003201500000000, -0.0000014100000000 ] - [ -0.0000980900000000, -0.0003156400000000, 0.0000429300000000 ] - [ -0.0047715100000000, 0.0023113700000000, 0.0008071300000000 ] - [ 0.0003834200000000, 0.0012877000000000, -0.0004722700000000 ] - [ -0.0005241600000000, -0.0003236100000000, -0.0004307900000000 ] - [ 0.0001512700000000, 0.0002706200000000, -0.0001294500000000 ] - [ 0.0001186100000000, -0.0004792900000000, -0.0000389000000000 ] - [ -0.0003541800000000, 0.0009561800000000, 0.0002624000000000 ] - [ 0.0001198500000000, -0.0005960200000000, 0.0004117600000000 ] - [ -0.0003316700000000, 0.0010694900000000, -0.0000289900000000 ] - [ 0.0031837500000000, -0.0001532800000000, -0.0002557400000000 ] - [ -0.0011984300000000, 0.0012343200000000, 0.0000457100000000 ] - [ 0.0003134100000000, -0.0008029900000000, 0.0001251100000000 ] - [ -0.0000874700000000, 0.0002587300000000, 0.0001425100000000 ] - [ -0.0001206200000000, 0.0018003500000000, 0.0001516600000000 ] - [ 0.0050094300000000, 0.0028380400000000, -0.0011302600000000 ] - [ 0.0001187300000000, 0.0007885800000000, -0.0001931000000000 ] - [ 0.0007971500000000, 0.0002012000000000, 0.0001084000000000 ] - [ 0.0023303600000000, -0.0018388500000000, 0.0089193200000000 ] - [ -0.0001730500000000, 0.0017352100000000, -0.0008120000000000 ] - [ 0.0008108900000000, -0.0009448300000000, -0.0058540900000000 ] - [ -0.0000088600000000, 0.0007987500000000, 0.0000507400000000 ] - [ 0.0003279600000000, -0.0484625000000000, -0.0009683400000000 ] - [ 0.0006392400000000, 0.0019264600000000, -0.0002077900000000 ] - [ 0.0006424900000000, -0.0016035900000000, -0.0002085100000000 ] - [ 0.0006417900000000, 0.0005539100000000, -0.0002136900000000 ] - [ -0.0026106100000000, -0.0013615900000000, -0.0092698600000000 ] - [ -0.0001018800000000, 0.0022540100000000, 0.0004790100000000 ] - [ -0.0010859200000000, -0.0004324200000000, 0.0055530500000000 ] - [ -0.0002593500000000, 0.0013133700000000, -0.0003707300000000 ] - [ -0.0003872400000000, -0.0009924600000000, 0.0003618300000000 ] - [ 0.0000905300000000, 0.0004422800000000, 0.0000582600000000 ] - [ -0.0003886300000000, -0.0011135900000000, -0.0000859200000000 ] - [ 0.0000643000000000, 0.0005548600000000, 0.0003524300000000 ] - [ 0.0004920400000000, 0.0000765300000000, -0.0011172100000000 ] - [ -0.0017705200000000, 0.0000828900000000, 0.0015355800000000 ] - [ 0.0000803700000000, 0.0005188300000000, 0.0012311300000000 ] - [ -0.0013612600000000, 0.0005179400000000, -0.0007982400000000 ] - [ 0.0006423400000000, -0.0008727500000000, 0.0002118600000000 ] - [ 0.0006423000000000, 0.0006861600000000, 0.0002159600000000 ] - [ 0.0006421700000000, -0.0004083600000000, 0.0002153000000000 ] - [ 0.0006417900000000, 0.0003842000000000, 0.0002130700000000 ] - [ -0.0009120000000000, 0.0004837900000000, -0.0001299600000000 ] - [ 0.0010202100000000, 0.0004831700000000, -0.0005086900000000 ] - [ -0.0002842000000000, 0.0000555000000000, -0.0003777400000000 ] - [ 0.0003862500000000, 0.0000570700000000, -0.0002576900000000 ] - [ -0.0012611900000000, 0.0003402600000000, -0.0007785900000000 ] - [ -0.0000197500000000, 0.0003425600000000, 0.0003558600000000 ] - [ -0.0009200500000000, 0.0003409200000000, 0.0003557900000000 ] - [ -0.0003631700000000, 0.0003425200000000, -0.0007823600000000 ] - [ 0.0026131500000000, 0.0092018800000000, -0.0021543500000000 ] - [ -0.0024811600000000, 0.0090643100000000, 0.0027607500000000 ] - [ 0.0003774600000000, 0.0002550600000000, 0.0003508200000000 ] - [ -0.0002752400000000, 0.0002583500000000, 0.0002862500000000 ] - [ -0.0000612400000000, -0.0040373900000000, -0.0003136300000000 ] - [ -0.0000498900000000, 0.0009634100000000, -0.0003211300000000 ] - [ -0.0000553300000000, -0.0019870500000000, -0.0003231400000000 ] - [ -0.0000532600000000, 0.0006693000000000, -0.0003175200000000 ] - [ -0.0000506200000000, -0.0008801200000000, 0.0003168500000000 ] - [ -0.0000541800000000, 0.0005735000000000, 0.0003194400000000 ] - [ -0.0000481100000000, -0.0009322900000000, 0.0003189600000000 ] - [ -0.0000517500000000, 0.0006379000000000, 0.0003166500000000 ] - [ 0.0014783900000000, 0.0017516500000000, 0.0002793800000000 ] - [ -0.0029016100000000, 0.0003705000000000, 0.0005741600000000 ] - [ 0.0003561700000000, 0.0007762200000000, 0.0001794500000000 ] - [ -0.0000429600000000, -0.0002803400000000, 0.0001999700000000 ] - [ -0.0059524600000000, -0.0015444500000000, 0.0021310100000000 ] - [ 0.0046322000000000, -0.0015498500000000, -0.0030316200000000 ] - [ -0.0011430700000000, 0.0000115000000000, -0.0012368000000000 ] - [ -0.0001387100000000, 0.0000095100000000, 0.0003111800000000 ] - [ 0.0006557200000000, -0.0021225000000000, -0.0010620700000000 ] - [ -0.0019442200000000, -0.0021281200000000, 0.0019820400000000 ] - [ -0.0000834000000000, -0.0004859600000000, 0.0010671000000000 ] - [ -0.0012036800000000, -0.0004904500000000, -0.0001508800000000 ] - [ 0.0006573100000000, 0.0197091600000000, 0.0010654300000000 ] - [ 0.0006450300000000, -0.0032883400000000, 0.0004607200000000 ] - [ 0.0006449600000000, 0.0050768400000000, 0.0004526000000000 ] - [ 0.0006424600000000, -0.0013555200000000, 0.0004567700000000 ] - [ 0.0006419400000000, 0.0009732800000000, -0.0004621800000000 ] - [ 0.0006404100000000, -0.0009598700000000, -0.0004571900000000 ] - [ 0.0006407700000000, 0.0014312200000000, -0.0004579700000000 ] - [ 0.0006411900000000, -0.0012368600000000, -0.0004641800000000 ] - [ -0.0003441200000000, 0.0000192000000000, 0.0006951400000000 ] - [ 0.0007890200000000, 0.0000162100000000, 0.0001207900000000 ] - [ -0.0005560700000000, -0.0003685900000000, -0.0007451600000000 ] - [ 0.0009987500000000, -0.0003717100000000, 0.0015590700000000 ] - [ 0.0037747900000000, -0.0047412700000000, 0.0019710000000000 ] - [ -0.0033012400000000, -0.0047418300000000, -0.0027558600000000 ] - [ 0.0004727500000000, -0.0012425400000000, -0.0009429100000000 ] - [ -0.0000255200000000, -0.0012513800000000, 0.0001263900000000 ] - [ -0.0001123200000000, 0.0081275600000000, -0.0004514400000000 ] - [ -0.0002213400000000, -0.0021472000000000, -0.0004092800000000 ] - [ -0.0002318700000000, 0.0056073900000000, -0.0004152300000000 ] - [ -0.0002217500000000, -0.0015699500000000, -0.0004064000000000 ] - [ -0.0002160200000000, 0.0030747600000000, 0.0004153300000000 ] - [ -0.0002258700000000, -0.0020488600000000, 0.0004100700000000 ] - [ -0.0002224900000000, 0.0010906000000000, 0.0004069700000000 ] - [ -0.0002246000000000, -0.0011270900000000, 0.0004066900000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0005297100000000, -0.0015344600000000, -0.0029198900000000 ] - [ 0.0000078200000000, 0.0001496800000000, -0.0005469400000000 ] - [ -0.0015964400000000, 0.0013852800000000, 0.0037497600000000 ] - [ -0.0000329300000000, -0.0000982800000000, 0.0005368800000000 ] - [ 0.0002187400000000, -0.0002057900000000, 0.0008977100000000 ] - [ -0.0000004500000000, 0.0000557100000000, 0.0003566600000000 ] - [ 0.0001693800000000, 0.0000518900000000, -0.0006315300000000 ] - [ 0.0000959500000000, -0.0000853400000000, -0.0003123500000000 ] - [ 0.0005297100000000, 0.0015344600000000, -0.0029198900000000 ] - [ 0.0000078200000000, -0.0001496800000000, -0.0005469400000000 ] - [ -0.0015964400000000, -0.0013852800000000, 0.0037497600000000 ] - [ -0.0000329300000000, 0.0000982800000000, 0.0005368800000000 ] - [ 0.0002187400000000, 0.0002057900000000, 0.0008977100000000 ] - [ -0.0000004500000000, -0.0000557100000000, 0.0003566600000000 ] - [ 0.0001693800000000, -0.0000518900000000, -0.0006315300000000 ] - [ 0.0000959500000000, 0.0000853400000000, -0.0003123500000000 ] - [ -0.0022639800000000, 0.0042645300000000, -0.0036912500000000 ] - [ 0.0004094200000000, -0.0010327100000000, -0.0006112700000000 ] - [ 0.0001543800000000, -0.0009892400000000, 0.0025177700000000 ] - [ -0.0000033500000000, -0.0001518200000000, 0.0003802400000000 ] - [ -0.0009070100000000, -0.0004180100000000, 0.0005720100000000 ] - [ -0.0002466500000000, 0.0004801200000000, 0.0002139300000000 ] - [ -0.0000261100000000, 0.0006036400000000, -0.0000922600000000 ] - [ -0.0001650000000000, 0.0000919400000000, 0.0001413100000000 ] - [ -0.0002395500000000, -0.0014568600000000, -0.0023244000000000 ] - [ -0.0001733000000000, 0.0000696600000000, -0.0002832700000000 ] - [ 0.0004986700000000, 0.0001699300000000, 0.0019958200000000 ] - [ 0.0004388400000000, -0.0003959300000000, 0.0006385000000000 ] - [ 0.0004094200000000, 0.0010327100000000, -0.0006112700000000 ] - [ -0.0022639800000000, -0.0042645300000000, -0.0036912500000000 ] - [ -0.0000033500000000, 0.0001518200000000, 0.0003802400000000 ] - [ 0.0001543800000000, 0.0009892400000000, 0.0025177700000000 ] - [ 0.0057900600000000, 0.0075335500000000, 0.0115879400000000 ] - [ -0.0001982000000000, -0.0009964500000000, -0.0002302400000000 ] - [ -0.0023320400000000, -0.0085338600000000, 0.0139207400000000 ] - [ 0.0000311900000000, 0.0004160300000000, -0.0001292000000000 ] - [ 0.0295123000000000, 0.0000000000000000, -0.2844404800000000 ] - [ 0.0009329900000000, 0.0000000000000000, -0.0008991000000000 ] - [ 0.0000607500000000, 0.0000000000000000, 0.0069087000000000 ] - [ 0.0005312800000000, 0.0000000000000000, 0.0004055000000000 ] - [ 0.0057900600000000, -0.0075335500000000, 0.0115879400000000 ] - [ -0.0001982000000000, 0.0009964500000000, -0.0002302400000000 ] - [ -0.0023320400000000, 0.0085338600000000, 0.0139207400000000 ] - [ 0.0000311900000000, -0.0004160300000000, -0.0001292000000000 ] - [ -0.0009070100000000, 0.0004180100000000, 0.0005720100000000 ] - [ -0.0002466500000000, -0.0004801200000000, 0.0002139300000000 ] - [ -0.0000261100000000, -0.0006036400000000, -0.0000922600000000 ] - [ -0.0001650000000000, -0.0000919400000000, 0.0001413100000000 ] - [ -0.0013752300000000, -0.0013243700000000, 0.0003407600000000 ] - [ -0.0013752300000000, 0.0013243700000000, 0.0003407600000000 ] - [ 0.0003444200000000, 0.0010145100000000, 0.0004103000000000 ] - [ 0.0003444200000000, -0.0010145100000000, 0.0004103000000000 ] - [ -0.0000809800000000, 0.0000000000000000, -0.0008618200000000 ] - [ 0.0004012200000000, 0.0000000000000000, -0.0001396900000000 ] - [ 0.0008753500000000, 0.0000000000000000, 0.0012884500000000 ] - [ 0.0007299100000000, 0.0000000000000000, 0.0005567500000000 ] - [ -0.0008911900000000, 0.0002679800000000, -0.0006362200000000 ] - [ -0.0008911900000000, -0.0002679800000000, -0.0006362200000000 ] - [ 0.0000687600000000, -0.0001388000000000, 0.0001324000000000 ] - [ 0.0000687600000000, 0.0001388000000000, 0.0001324000000000 ] - [ 0.0003695500000000, -0.0005642100000000, -0.0002344800000000 ] - [ 0.0003695500000000, 0.0005642100000000, -0.0002344800000000 ] - [ -0.0016010100000000, 0.0005679700000000, -0.0002425400000000 ] - [ -0.0016010100000000, -0.0005679700000000, -0.0002425400000000 ] - [ -0.0003799700000000, -0.0008460300000000, -0.0023056900000000 ] - [ -0.0003799700000000, 0.0008460300000000, -0.0023056900000000 ] - [ 0.0010723300000000, 0.0005556500000000, 0.0022311500000000 ] - [ 0.0010723300000000, -0.0005556500000000, 0.0022311500000000 ] - [ -0.0104012500000000, 0.0000000000000000, 0.0097400800000000 ] - [ -0.0001804800000000, 0.0000000000000000, -0.0003782600000000 ] - [ 0.0065128300000000, 0.0000000000000000, 0.0079510500000000 ] - [ 0.0001513000000000, 0.0000000000000000, -0.0002605700000000 ] - [ 0.0015596600000000, 0.0000000000000000, 0.0006279300000000 ] - [ -0.0000084200000000, 0.0000000000000000, 0.0003804900000000 ] - [ -0.0011223100000000, 0.0000000000000000, 0.0000180400000000 ] - [ -0.0002663500000000, 0.0000000000000000, 0.0002962800000000 ] - [ -0.0001733000000000, -0.0000696600000000, -0.0002832700000000 ] - [ -0.0002395500000000, 0.0014568600000000, -0.0023244000000000 ] - [ 0.0004388400000000, 0.0003959300000000, 0.0006385000000000 ] - [ 0.0004986700000000, -0.0001699300000000, 0.0019958200000000 ] - [ 0.0002717600000000, 0.0017490600000000, 0.0011482600000000 ] - [ 0.0002717600000000, -0.0017490600000000, 0.0011482600000000 ] - [ -0.0017484500000000, -0.0006759600000000, -0.0016986100000000 ] - [ -0.0017484500000000, 0.0006759600000000, -0.0016986100000000 ] - [ 0.0006184700000000, -0.0017369700000000, 0.0004336700000000 ] - [ 0.0006184700000000, 0.0017369700000000, 0.0004336700000000 ] - [ -0.0011211200000000, 0.0006844900000000, -0.0007903800000000 ] - [ -0.0011211200000000, -0.0006844900000000, -0.0007903800000000 ] - [ -0.0083105000000000, 0.0000000000000000, 0.2123023900000000 ] - [ 0.0010082900000000, 0.0000000000000000, 0.0013006700000000 ] - [ -0.0019717000000000, 0.0000000000000000, -0.0112561300000000 ] - [ 0.0001447300000000, 0.0000000000000000, -0.0002927900000000 ] - [ 0.0005937500000000, 0.0000000000000000, -0.0020607500000000 ] - [ 0.0006905500000000, 0.0000000000000000, -0.0009373000000000 ] - [ 0.0017643600000000, 0.0000000000000000, 0.0006774600000000 ] - [ 0.0008701900000000, 0.0000000000000000, -0.0000482800000000 ] - [ 0.0003960200000000, 0.0007460000000000, -0.0009000000000000 ] - [ 0.0003960200000000, -0.0007460000000000, -0.0009000000000000 ] - [ 0.0005270900000000, -0.0001258000000000, 0.0015572200000000 ] - [ 0.0005270900000000, 0.0001258000000000, 0.0015572200000000 ] - [ -0.0030043300000000, 0.0046008300000000, 0.0047933300000000 ] - [ -0.0030043300000000, -0.0046008300000000, 0.0047933300000000 ] - [ 0.0022595200000000, -0.0037971100000000, -0.0038874600000000 ] - [ 0.0022595200000000, 0.0037971100000000, -0.0038874600000000 ] - [ -0.0132770500000000, 0.0000000000000000, 0.0127651000000000 ] - [ -0.0004242300000000, 0.0000000000000000, 0.0001380400000000 ] - [ -0.0047106100000000, 0.0000000000000000, -0.0085550400000000 ] - [ -0.0003665600000000, 0.0000000000000000, -0.0012332500000000 ] - [ 0.0062204300000000, 0.0000000000000000, 0.0052214200000000 ] - [ 0.0001347100000000, 0.0000000000000000, 0.0007327600000000 ] - [ -0.0031055100000000, 0.0000000000000000, -0.0021810200000000 ] - [ -0.0004001900000000, 0.0000000000000000, 0.0000566100000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0005359100000000, 0.0015471300000000, 0.0029346500000000 ] - [ -0.0000093300000000, -0.0001524700000000, 0.0005453200000000 ] - [ 0.0016992300000000, -0.0015543000000000, -0.0036301500000000 ] - [ 0.0000339300000000, 0.0001005200000000, -0.0005319000000000 ] - [ -0.0002234600000000, 0.0002075700000000, -0.0009113500000000 ] - [ 0.0000003600000000, -0.0000561400000000, -0.0003623400000000 ] - [ -0.0001686100000000, -0.0000523400000000, 0.0006374400000000 ] - [ -0.0000964300000000, 0.0000852200000000, 0.0003151000000000 ] - [ -0.0005359100000000, -0.0015471300000000, 0.0029346500000000 ] - [ -0.0000093300000000, 0.0001524700000000, 0.0005453200000000 ] - [ 0.0016992300000000, 0.0015543000000000, -0.0036301500000000 ] - [ 0.0000339300000000, -0.0001005200000000, -0.0005319000000000 ] - [ -0.0002234600000000, -0.0002075700000000, -0.0009113500000000 ] - [ 0.0000003600000000, 0.0000561400000000, -0.0003623400000000 ] - [ -0.0001686100000000, 0.0000523400000000, 0.0006374400000000 ] - [ -0.0000964300000000, -0.0000852200000000, 0.0003151000000000 ] - [ 0.0025941700000000, -0.0048534300000000, 0.0033639800000000 ] - [ -0.0001404800000000, 0.0005326500000000, 0.0002908100000000 ] - [ 0.0000952600000000, 0.0004910100000000, -0.0028455400000000 ] - [ 0.0002689700000000, -0.0003637600000000, -0.0006985200000000 ] - [ 0.0006431700000000, 0.0009419100000000, -0.0002507700000000 ] - [ -0.0000295700000000, 0.0000424600000000, 0.0001131900000000 ] - [ -0.0002350000000000, -0.0000911700000000, 0.0004027900000000 ] - [ -0.0000994700000000, 0.0004206900000000, 0.0001716900000000 ] - [ 0.0004799300000000, 0.0009389900000000, 0.0026607800000000 ] - [ 0.0004363200000000, -0.0005750300000000, 0.0005985000000000 ] - [ -0.0002266400000000, -0.0006766100000000, -0.0016818400000000 ] - [ -0.0001689200000000, -0.0001224600000000, -0.0003220300000000 ] - [ -0.0001404800000000, -0.0005326500000000, 0.0002908100000000 ] - [ 0.0025941700000000, 0.0048534300000000, 0.0033639800000000 ] - [ 0.0002689700000000, 0.0003637600000000, -0.0006985200000000 ] - [ 0.0000952600000000, -0.0004910100000000, -0.0028455400000000 ] - [ -0.0062014900000000, -0.0082673200000000, -0.0121633000000000 ] - [ -0.0000736700000000, 0.0004787000000000, -0.0000864900000000 ] - [ 0.0020124100000000, 0.0078948100000000, -0.0141130600000000 ] - [ -0.0003007100000000, -0.0009250500000000, -0.0001956500000000 ] - [ -0.0285343900000000, 0.0000000000000000, 0.2978081300000000 ] - [ 0.0003460900000000, 0.0000000000000000, 0.0004794800000000 ] - [ 0.0012288100000000, 0.0000000000000000, -0.0073561200000000 ] - [ 0.0007486400000000, 0.0000000000000000, -0.0008424100000000 ] - [ -0.0062014900000000, 0.0082673200000000, -0.0121633000000000 ] - [ -0.0000736700000000, -0.0004787000000000, -0.0000864900000000 ] - [ 0.0020124100000000, -0.0078948100000000, -0.0141130600000000 ] - [ -0.0003007100000000, 0.0009250500000000, -0.0001956500000000 ] - [ 0.0006431700000000, -0.0009419100000000, -0.0002507700000000 ] - [ -0.0000295700000000, -0.0000424600000000, 0.0001131900000000 ] - [ -0.0002350000000000, 0.0000911700000000, 0.0004027900000000 ] - [ -0.0000994700000000, -0.0004206900000000, 0.0001716900000000 ] - [ 0.0000974500000000, 0.0013357000000000, 0.0001111100000000 ] - [ 0.0000974500000000, -0.0013357000000000, 0.0001111100000000 ] - [ -0.0016234000000000, -0.0010135500000000, 0.0000123600000000 ] - [ -0.0016234000000000, 0.0010135500000000, 0.0000123600000000 ] - [ 0.0013649200000000, 0.0000000000000000, 0.0013012200000000 ] - [ 0.0008815500000000, 0.0000000000000000, 0.0005762900000000 ] - [ 0.0004030700000000, 0.0000000000000000, -0.0008648500000000 ] - [ 0.0005509200000000, 0.0000000000000000, -0.0001389400000000 ] - [ 0.0010086600000000, -0.0002742400000000, 0.0000040500000000 ] - [ 0.0010086600000000, 0.0002742400000000, 0.0000040500000000 ] - [ 0.0000397400000000, 0.0001417900000000, -0.0007651100000000 ] - [ 0.0000397400000000, -0.0001417900000000, -0.0007651100000000 ] - [ -0.0016596600000000, 0.0005718900000000, -0.0001953400000000 ] - [ -0.0016596600000000, -0.0005718900000000, -0.0001953400000000 ] - [ 0.0003155600000000, -0.0005688600000000, -0.0002066800000000 ] - [ 0.0003155600000000, 0.0005688600000000, -0.0002066800000000 ] - [ 0.0004782400000000, 0.0007898100000000, 0.0029680100000000 ] - [ 0.0004782400000000, -0.0007898100000000, 0.0029680100000000 ] - [ -0.0009599700000000, -0.0005479300000000, -0.0016025700000000 ] - [ -0.0009599700000000, 0.0005479300000000, -0.0016025700000000 ] - [ 0.0105788000000000, 0.0000000000000000, -0.0106299000000000 ] - [ 0.0000877600000000, 0.0000000000000000, -0.0002507100000000 ] - [ -0.0065373400000000, 0.0000000000000000, -0.0085331200000000 ] - [ -0.0002602100000000, 0.0000000000000000, -0.0003730800000000 ] - [ -0.0016766200000000, 0.0000000000000000, 0.0000071600000000 ] - [ -0.0000856400000000, 0.0000000000000000, 0.0002544400000000 ] - [ 0.0010367400000000, 0.0000000000000000, 0.0005938400000000 ] - [ 0.0001616400000000, 0.0000000000000000, 0.0003308000000000 ] - [ 0.0004363200000000, 0.0005750300000000, 0.0005985000000000 ] - [ 0.0004799300000000, -0.0009389900000000, 0.0026607800000000 ] - [ -0.0001689200000000, 0.0001224600000000, -0.0003220300000000 ] - [ -0.0002266400000000, 0.0006766100000000, -0.0016818400000000 ] - [ -0.0015365400000000, -0.0017481700000000, -0.0021060600000000 ] - [ -0.0015365400000000, 0.0017481700000000, -0.0021060600000000 ] - [ 0.0004567700000000, 0.0006683500000000, 0.0007891700000000 ] - [ 0.0004567700000000, -0.0006683500000000, 0.0007891700000000 ] - [ -0.0019220700000000, 0.0017693800000000, 0.0005245000000000 ] - [ -0.0019220700000000, -0.0017693800000000, 0.0005245000000000 ] - [ -0.0001526700000000, -0.0006991900000000, 0.0017110100000000 ] - [ -0.0001526700000000, 0.0006991900000000, 0.0017110100000000 ] - [ 0.0103984300000000, 0.0000000000000000, -0.2251180200000000 ] - [ 0.0002717100000000, 0.0000000000000000, -0.0003914900000000 ] - [ 0.0032570800000000, 0.0000000000000000, 0.0121906600000000 ] - [ 0.0011419200000000, 0.0000000000000000, 0.0012189800000000 ] - [ 0.0006951500000000, 0.0000000000000000, 0.0011436900000000 ] - [ 0.0005946700000000, 0.0000000000000000, 0.0000096300000000 ] - [ -0.0004927300000000, 0.0000000000000000, -0.0015939400000000 ] - [ 0.0004127400000000, 0.0000000000000000, -0.0008658300000000 ] - [ 0.0000527900000000, -0.0007555900000000, 0.0017179300000000 ] - [ 0.0000527900000000, 0.0007555900000000, 0.0017179300000000 ] - [ -0.0000809000000000, 0.0001274200000000, -0.0007295700000000 ] - [ -0.0000809000000000, -0.0001274200000000, -0.0007295700000000 ] - [ 0.0034607100000000, -0.0046152800000000, -0.0056921800000000 ] - [ 0.0034607100000000, 0.0046152800000000, -0.0056921800000000 ] - [ -0.0018038800000000, 0.0037865600000000, 0.0030861800000000 ] - [ -0.0018038800000000, -0.0037865600000000, 0.0030861800000000 ] - [ 0.0120733400000000, 0.0000000000000000, -0.0133237800000000 ] - [ -0.0000193800000000, 0.0000000000000000, -0.0009452000000000 ] - [ 0.0042956900000000, 0.0000000000000000, 0.0077796900000000 ] - [ -0.0000845500000000, 0.0000000000000000, 0.0004118500000000 ] - [ -0.0067013100000000, 0.0000000000000000, -0.0044718500000000 ] - [ -0.0005841700000000, 0.0000000000000000, 0.0000751200000000 ] - [ 0.0026486900000000, 0.0000000000000000, 0.0030148400000000 ] - [ -0.0000517700000000, 0.0000000000000000, 0.0007672000000000 ]- atom: 57 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003848400000000, 0.0000214700000000, -0.0000762400000000 ] - [ -0.0009038000000000, 0.0002829700000000, -0.0000857800000000 ] - [ -0.0005886200000000, 0.0001539000000000, -0.0001783400000000 ] - [ -0.0021082300000000, 0.0003800100000000, 0.0004670600000000 ] - [ 0.0007159100000000, -0.0000397500000000, -0.0001731500000000 ] - [ 0.0062244200000000, -0.0016626200000000, 0.0015516800000000 ] - [ 0.0005771700000000, 0.0000159200000000, -0.0000692700000000 ] - [ 0.0023132000000000, -0.0012309700000000, -0.0000865300000000 ] - [ -0.0009038000000000, -0.0002829700000000, -0.0000857800000000 ] - [ -0.0003848400000000, -0.0000214700000000, -0.0000762400000000 ] - [ -0.0021082300000000, -0.0003800100000000, 0.0004670600000000 ] - [ -0.0005886200000000, -0.0001539000000000, -0.0001783400000000 ] - [ 0.0062244200000000, 0.0016626200000000, 0.0015516800000000 ] - [ 0.0007159100000000, 0.0000397500000000, -0.0001731500000000 ] - [ 0.0023132000000000, 0.0012309700000000, -0.0000865300000000 ] - [ 0.0005771700000000, -0.0000159200000000, -0.0000692700000000 ] - [ 0.0216914700000000, -0.0160697100000000, -0.0005936300000000 ] - [ -0.0005234100000000, 0.0008210900000000, -0.0000647000000000 ] - [ 0.0001213700000000, -0.0015119200000000, 0.0004038700000000 ] - [ -0.0001269100000000, -0.0000153500000000, -0.0001515600000000 ] - [ -0.0012906200000000, 0.0013016200000000, 0.0019498800000000 ] - [ -0.0004697100000000, -0.0001657000000000, 0.0003025000000000 ] - [ -0.0012148700000000, 0.0105983100000000, -0.0075818400000000 ] - [ -0.0006765400000000, -0.0018044500000000, 0.0004229700000000 ] - [ 0.0092101900000000, 0.0039628500000000, 0.0045947300000000 ] - [ 0.0007223300000000, -0.0007693900000000, 0.0002966200000000 ] - [ 0.0007587300000000, -0.0004114700000000, -0.0003568900000000 ] - [ 0.0004537100000000, -0.0004304400000000, 0.0000780200000000 ] - [ 0.0216914700000000, 0.0160697100000000, -0.0005936300000000 ] - [ -0.0005234100000000, -0.0008210900000000, -0.0000647000000000 ] - [ 0.0001213700000000, 0.0015119200000000, 0.0004038700000000 ] - [ -0.0001269100000000, 0.0000153500000000, -0.0001515600000000 ] - [ 0.0002404900000000, -0.0006757100000000, -0.0003488100000000 ] - [ 0.0016417300000000, 0.0008612100000000, -0.0012195700000000 ] - [ 0.0002854900000000, -0.0008161100000000, 0.0001422100000000 ] - [ 0.0021894300000000, 0.0010563500000000, 0.0012641700000000 ] - [ 0.0039074800000000, -0.0009696800000000, -0.0011710300000000 ] - [ 0.0039074800000000, 0.0009696800000000, -0.0011710300000000 ] - [ 0.0014539900000000, -0.0003341600000000, -0.0002078600000000 ] - [ 0.0014539900000000, 0.0003341600000000, -0.0002078600000000 ] - [ 0.0016417300000000, -0.0008612100000000, -0.0012195700000000 ] - [ 0.0002404900000000, 0.0006757100000000, -0.0003488100000000 ] - [ 0.0021894300000000, -0.0010563500000000, 0.0012641700000000 ] - [ 0.0002854900000000, 0.0008161100000000, 0.0001422100000000 ] - [ -0.0004697100000000, 0.0001657000000000, 0.0003025000000000 ] - [ -0.0012906200000000, -0.0013016200000000, 0.0019498800000000 ] - [ -0.0006765400000000, 0.0018044500000000, 0.0004229700000000 ] - [ -0.0012148700000000, -0.0105983100000000, -0.0075818400000000 ] - [ 0.0007592600000000, 0.0000000000000000, 0.0018341200000000 ] - [ -0.0002325800000000, 0.0000000000000000, 0.0002570000000000 ] - [ 0.0010740900000000, 0.0000000000000000, -0.0008701100000000 ] - [ 0.0000357100000000, 0.0000000000000000, 0.0000051100000000 ] - [ -0.0021286400000000, 0.0025649300000000, 0.0006529800000000 ] - [ -0.0021286400000000, -0.0025649300000000, 0.0006529800000000 ] - [ -0.0005968300000000, 0.0003273000000000, -0.0007991000000000 ] - [ -0.0005968300000000, -0.0003273000000000, -0.0007991000000000 ] - [ -0.2811673500000000, 0.0000000000000000, -0.0422923400000000 ] - [ -0.0013630900000000, 0.0000000000000000, -0.0001075000000000 ] - [ -0.0025081800000000, 0.0000000000000000, -0.0005282400000000 ] - [ -0.0006221100000000, 0.0000000000000000, -0.0003709700000000 ] - [ -0.0010181200000000, 0.0000000000000000, -0.0067528600000000 ] - [ -0.0010805200000000, 0.0000000000000000, -0.0004332800000000 ] - [ 0.0032874100000000, 0.0000000000000000, 0.0103074200000000 ] - [ -0.0012174700000000, 0.0000000000000000, -0.0000840300000000 ] - [ 0.0067683700000000, 0.0000000000000000, -0.0000761900000000 ] - [ 0.0010037300000000, 0.0000000000000000, 0.0002651200000000 ] - [ 0.0020748000000000, 0.0000000000000000, 0.0002902000000000 ] - [ 0.0007313600000000, 0.0000000000000000, 0.0003210000000000 ] - [ 0.0020900400000000, 0.0006298300000000, 0.0001439400000000 ] - [ 0.0020900400000000, -0.0006298300000000, 0.0001439400000000 ] - [ 0.0020903900000000, 0.0001932100000000, -0.0005556900000000 ] - [ 0.0020903900000000, -0.0001932100000000, -0.0005556900000000 ] - [ -0.0017313500000000, -0.0006743200000000, -0.0002546900000000 ] - [ -0.0017313500000000, 0.0006743200000000, -0.0002546900000000 ] - [ -0.0041628100000000, -0.0009179500000000, 0.0011048100000000 ] - [ -0.0041628100000000, 0.0009179500000000, 0.0011048100000000 ] - [ 0.0092101900000000, -0.0039628500000000, 0.0045947300000000 ] - [ 0.0007223300000000, 0.0007693900000000, 0.0002966200000000 ] - [ 0.0007587300000000, 0.0004114700000000, -0.0003568900000000 ] - [ 0.0004537100000000, 0.0004304400000000, 0.0000780200000000 ] - [ -0.0094482500000000, 0.0000000000000000, -0.0038010100000000 ] - [ -0.0020508500000000, 0.0000000000000000, -0.0006237600000000 ] - [ -0.0031174900000000, 0.0000000000000000, 0.0011964400000000 ] - [ -0.0015749200000000, 0.0000000000000000, -0.0002072400000000 ] - [ 0.1668158600000000, 0.0000000000000000, 0.0729186700000000 ] - [ 0.0014956500000000, 0.0000000000000000, 0.0000277800000000 ] - [ 0.0019595000000000, 0.0000000000000000, 0.0028220800000000 ] - [ 0.0002287400000000, 0.0000000000000000, 0.0006298100000000 ] - [ -0.0026583900000000, 0.0009797000000000, 0.0019342000000000 ] - [ -0.0026583900000000, -0.0009797000000000, 0.0019342000000000 ] - [ -0.0017251400000000, 0.0013045300000000, 0.0001510000000000 ] - [ -0.0017251400000000, -0.0013045300000000, 0.0001510000000000 ] - [ 0.0029561600000000, -0.0005749800000000, -0.0001064200000000 ] - [ 0.0029561600000000, 0.0005749800000000, -0.0001064200000000 ] - [ 0.0075155300000000, -0.0045258300000000, -0.0010447700000000 ] - [ 0.0075155300000000, 0.0045258300000000, -0.0010447700000000 ] - [ 0.0015933000000000, 0.0000000000000000, -0.0014235100000000 ] - [ 0.0002741500000000, 0.0000000000000000, 0.0002843300000000 ] - [ 0.0475429600000000, 0.0000000000000000, -0.0264733200000000 ] - [ -0.0001428200000000, 0.0000000000000000, -0.0001833800000000 ] - [ -0.0077508200000000, 0.0000000000000000, 0.0065234000000000 ] - [ -0.0001026900000000, 0.0000000000000000, -0.0000680500000000 ] - [ -0.0049870100000000, 0.0000000000000000, -0.0036320600000000 ] - [ 0.0001527600000000, 0.0000000000000000, -0.0007401600000000 ] - [ -0.0017079900000000, 0.0074836000000000, -0.0051336100000000 ] - [ -0.0017079900000000, -0.0074836000000000, -0.0051336100000000 ] - [ -0.0001855600000000, 0.0015533200000000, -0.0002045000000000 ] - [ -0.0001855600000000, -0.0015533200000000, -0.0002045000000000 ] - [ -0.0002907400000000, -0.0042728600000000, -0.0021378200000000 ] - [ -0.0002907400000000, 0.0042728600000000, -0.0021378200000000 ] - [ -0.0023909600000000, -0.0021679700000000, 0.0026339300000000 ] - [ -0.0023909600000000, 0.0021679700000000, 0.0026339300000000 ]- atom: 57 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003842900000000, -0.0000212100000000, 0.0000784400000000 ] - [ 0.0009039400000000, -0.0002848300000000, 0.0000894300000000 ] - [ 0.0005861500000000, -0.0001524100000000, 0.0001761100000000 ] - [ 0.0021075200000000, -0.0003802800000000, -0.0004744300000000 ] - [ -0.0007120400000000, 0.0000368900000000, 0.0001712500000000 ] - [ -0.0061965100000000, 0.0017022800000000, -0.0015936400000000 ] - [ -0.0005775500000000, -0.0000165400000000, 0.0000699700000000 ] - [ -0.0023129700000000, 0.0012358400000000, 0.0000930700000000 ] - [ 0.0009039400000000, 0.0002848300000000, 0.0000894300000000 ] - [ 0.0003842900000000, 0.0000212100000000, 0.0000784400000000 ] - [ 0.0021075200000000, 0.0003802800000000, -0.0004744300000000 ] - [ 0.0005861500000000, 0.0001524100000000, 0.0001761100000000 ] - [ -0.0061965100000000, -0.0017022800000000, -0.0015936400000000 ] - [ -0.0007120400000000, -0.0000368900000000, 0.0001712500000000 ] - [ -0.0023129700000000, -0.0012358400000000, 0.0000930700000000 ] - [ -0.0005775500000000, 0.0000165400000000, 0.0000699700000000 ] - [ -0.0210588700000000, 0.0152309400000000, 0.0002603300000000 ] - [ 0.0007911700000000, -0.0013242500000000, -0.0002420500000000 ] - [ 0.0001513400000000, 0.0010014800000000, -0.0007167700000000 ] - [ 0.0003978600000000, -0.0004948000000000, -0.0001570200000000 ] - [ 0.0010244900000000, -0.0007885300000000, -0.0016407500000000 ] - [ 0.0001943700000000, 0.0006774500000000, 0.0000094600000000 ] - [ 0.0009948800000000, -0.0101161700000000, 0.0079165500000000 ] - [ 0.0004010600000000, 0.0023134800000000, -0.0001164500000000 ] - [ -0.0090305500000000, -0.0045511900000000, -0.0043366400000000 ] - [ -0.0004407900000000, 0.0002559800000000, 0.0000158000000000 ] - [ -0.0004753800000000, -0.0001066000000000, 0.0006653000000000 ] - [ -0.0001722500000000, -0.0000887400000000, 0.0002353100000000 ] - [ -0.0210588700000000, -0.0152309400000000, 0.0002603300000000 ] - [ 0.0007911700000000, 0.0013242500000000, -0.0002420500000000 ] - [ 0.0001513400000000, -0.0010014800000000, -0.0007167700000000 ] - [ 0.0003978600000000, 0.0004948000000000, -0.0001570200000000 ] - [ -0.0005190000000000, 0.0001610700000000, 0.0000374000000000 ] - [ -0.0019200000000000, -0.0013712800000000, 0.0009005300000000 ] - [ -0.0005610100000000, 0.0003055400000000, -0.0004485200000000 ] - [ -0.0024618700000000, -0.0015713400000000, -0.0015607600000000 ] - [ -0.0026245600000000, 0.0009607300000000, 0.0007262900000000 ] - [ -0.0026245600000000, -0.0009607300000000, 0.0007262900000000 ] - [ -0.0001846600000000, 0.0003325300000000, -0.0002362100000000 ] - [ -0.0001846600000000, -0.0003325300000000, -0.0002362100000000 ] - [ -0.0019200000000000, 0.0013712800000000, 0.0009005300000000 ] - [ -0.0005190000000000, -0.0001610700000000, 0.0000374000000000 ] - [ -0.0024618700000000, 0.0015713400000000, -0.0015607600000000 ] - [ -0.0005610100000000, -0.0003055400000000, -0.0004485200000000 ] - [ 0.0001943700000000, -0.0006774500000000, 0.0000094600000000 ] - [ 0.0010244900000000, 0.0007885300000000, -0.0016407500000000 ] - [ 0.0004010600000000, -0.0023134800000000, -0.0001164500000000 ] - [ 0.0009948800000000, 0.0101161700000000, 0.0079165500000000 ] - [ -0.0020236000000000, 0.0000000000000000, -0.0014076100000000 ] - [ -0.0010344800000000, 0.0000000000000000, 0.0001790400000000 ] - [ -0.0022991200000000, 0.0000000000000000, 0.0012892000000000 ] - [ -0.0013034700000000, 0.0000000000000000, 0.0004280900000000 ] - [ 0.0034227200000000, -0.0025214800000000, -0.0002099100000000 ] - [ 0.0034227200000000, 0.0025214800000000, -0.0002099100000000 ] - [ 0.0018648500000000, -0.0003266500000000, 0.0012362600000000 ] - [ 0.0018648500000000, 0.0003266500000000, 0.0012362600000000 ] - [ 0.2748142700000000, 0.0000000000000000, 0.0344921400000000 ] - [ 0.0014575900000000, 0.0000000000000000, -0.0005074200000000 ] - [ 0.0026038700000000, 0.0000000000000000, -0.0000908500000000 ] - [ 0.0007210200000000, 0.0000000000000000, -0.0002463800000000 ] - [ -0.0002838500000000, 0.0000000000000000, 0.0063020000000000 ] - [ -0.0001935200000000, 0.0000000000000000, -0.0000088700000000 ] - [ -0.0045747300000000, 0.0000000000000000, -0.0106671400000000 ] - [ -0.0000541500000000, 0.0000000000000000, -0.0003591100000000 ] - [ -0.0066787600000000, 0.0000000000000000, 0.0006962000000000 ] - [ -0.0009047200000000, 0.0000000000000000, 0.0003527500000000 ] - [ -0.0019804700000000, 0.0000000000000000, 0.0003229600000000 ] - [ -0.0006374300000000, 0.0000000000000000, 0.0002965000000000 ] - [ -0.0021894400000000, -0.0006353400000000, -0.0007660200000000 ] - [ -0.0021894400000000, 0.0006353400000000, -0.0007660200000000 ] - [ -0.0021892100000000, -0.0001934500000000, -0.0000589600000000 ] - [ -0.0021892100000000, 0.0001934500000000, -0.0000589600000000 ] - [ 0.0016300000000000, 0.0006791600000000, 0.0008741600000000 ] - [ 0.0016300000000000, -0.0006791600000000, 0.0008741600000000 ] - [ 0.0040535800000000, 0.0009226000000000, -0.0004845700000000 ] - [ 0.0040535800000000, -0.0009226000000000, -0.0004845700000000 ] - [ -0.0090305500000000, 0.0045511900000000, -0.0043366400000000 ] - [ -0.0004407900000000, -0.0002559800000000, 0.0000158000000000 ] - [ -0.0004753800000000, 0.0001066000000000, 0.0006653000000000 ] - [ -0.0001722500000000, 0.0000887400000000, 0.0002353100000000 ] - [ 0.0081849300000000, 0.0000000000000000, 0.0028908000000000 ] - [ 0.0007591900000000, 0.0000000000000000, -0.0003039500000000 ] - [ 0.0018277400000000, 0.0000000000000000, -0.0021211400000000 ] - [ 0.0002865300000000, 0.0000000000000000, -0.0007177000000000 ] - [ -0.1594347300000000, 0.0000000000000000, -0.0668166600000000 ] - [ -0.0027655600000000, 0.0000000000000000, 0.0008927000000000 ] - [ -0.0032440900000000, 0.0000000000000000, -0.0019087300000000 ] - [ -0.0015086300000000, 0.0000000000000000, 0.0002927100000000 ] - [ 0.0039397700000000, -0.0009708400000000, -0.0009967400000000 ] - [ 0.0039397700000000, 0.0009708400000000, -0.0009967400000000 ] - [ 0.0030044200000000, -0.0013028900000000, 0.0007712600000000 ] - [ 0.0030044200000000, 0.0013028900000000, 0.0007712600000000 ] - [ -0.0016746800000000, 0.0005732700000000, -0.0008230300000000 ] - [ -0.0016746800000000, -0.0005732700000000, -0.0008230300000000 ] - [ -0.0062305100000000, 0.0044820400000000, 0.0001506200000000 ] - [ -0.0062305100000000, -0.0044820400000000, 0.0001506200000000 ] - [ -0.0011571000000000, 0.0000000000000000, 0.0022499600000000 ] - [ 0.0001725500000000, 0.0000000000000000, 0.0005325400000000 ] - [ -0.0499928200000000, 0.0000000000000000, 0.0293608200000000 ] - [ 0.0005844700000000, 0.0000000000000000, 0.0009966300000000 ] - [ 0.0081957800000000, 0.0000000000000000, -0.0073044900000000 ] - [ 0.0005534500000000, 0.0000000000000000, -0.0007453500000000 ] - [ 0.0054567300000000, 0.0000000000000000, 0.0028187400000000 ] - [ 0.0002977500000000, 0.0000000000000000, -0.0000776300000000 ] - [ 0.0012666200000000, -0.0074590000000000, 0.0042833200000000 ] - [ 0.0012666200000000, 0.0074590000000000, 0.0042833200000000 ] - [ -0.0002547200000000, -0.0015546600000000, -0.0006055500000000 ] - [ -0.0002547200000000, 0.0015546600000000, -0.0006055500000000 ] - [ -0.0001871400000000, 0.0042955500000000, 0.0029586000000000 ] - [ -0.0001871400000000, -0.0042955500000000, 0.0029586000000000 ] - [ 0.0019323500000000, 0.0021614400000000, -0.0018068200000000 ] - [ 0.0019323500000000, -0.0021614400000000, -0.0018068200000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000108900000000, -0.0002574000000000, -0.0000538800000000 ] - [ 0.0000064000000000, 0.0002591700000000, 0.0000625900000000 ] - [ -0.0000182400000000, -0.0003780900000000, 0.0000551600000000 ] - [ 0.0000759600000000, 0.0003657500000000, -0.0001729300000000 ] - [ 0.0005558300000000, -0.0012106100000000, -0.0005611700000000 ] - [ -0.0011393100000000, 0.0016226700000000, 0.0039179500000000 ] - [ 0.0001272900000000, -0.0006871300000000, 0.0003617800000000 ] - [ -0.0006224800000000, 0.0006894900000000, -0.0008112000000000 ] - [ -0.0000053900000000, 0.0002583200000000, -0.0000626200000000 ] - [ 0.0000118300000000, -0.0002563700000000, 0.0000536400000000 ] - [ -0.0000734600000000, 0.0003654000000000, 0.0001727500000000 ] - [ 0.0000201100000000, -0.0003754500000000, -0.0000553500000000 ] - [ 0.0012139300000000, 0.0014495000000000, -0.0040724200000000 ] - [ -0.0005617500000000, -0.0012138100000000, 0.0005655100000000 ] - [ 0.0006164200000000, 0.0006800900000000, 0.0008119400000000 ] - [ -0.0001275700000000, -0.0006874900000000, -0.0003635200000000 ] - [ -0.0134035800000000, -0.0004461400000000, 0.0005138400000000 ] - [ 0.0002334200000000, 0.0014122600000000, -0.0002772500000000 ] - [ 0.0002268800000000, -0.0010528800000000, -0.0000417000000000 ] - [ 0.0001453800000000, 0.0004807300000000, -0.0001858100000000 ] - [ 0.0004635000000000, 0.0000060000000000, 0.0018079100000000 ] - [ -0.0003921600000000, 0.0013325700000000, -0.0005240700000000 ] - [ 0.0036139700000000, 0.0038471600000000, -0.0062043700000000 ] - [ -0.0007113000000000, 0.0025556100000000, 0.0007637500000000 ] - [ 0.0029107200000000, -0.0019444600000000, 0.0010336900000000 ] - [ -0.0006571500000000, 0.0013282600000000, 0.0000777800000000 ] - [ 0.0007753500000000, -0.0014166300000000, -0.0002084400000000 ] - [ -0.0001913300000000, 0.0005289300000000, 0.0002460100000000 ] - [ 0.0137443300000000, 0.0000392600000000, -0.0008475400000000 ] - [ 0.0000406200000000, 0.0019292700000000, -0.0000389000000000 ] - [ 0.0000411100000000, -0.0005495000000000, -0.0002802400000000 ] - [ 0.0001221700000000, 0.0009929500000000, -0.0001292800000000 ] - [ -0.0001013100000000, 0.0002410200000000, -0.0000738600000000 ] - [ 0.0001699300000000, -0.0003880100000000, -0.0007481700000000 ] - [ -0.0002098000000000, 0.0003107800000000, -0.0003917200000000 ] - [ 0.0001584200000000, -0.0007648800000000, 0.0005547800000000 ] - [ 0.0000087600000000, 0.0004856100000000, 0.0000510300000000 ] - [ 0.0012635900000000, 0.0004805100000000, -0.0004901200000000 ] - [ 0.0007433300000000, 0.0000565600000000, -0.0003586800000000 ] - [ 0.0005336300000000, 0.0000558600000000, -0.0000771600000000 ] - [ -0.0004408400000000, 0.0001250700000000, 0.0004363400000000 ] - [ -0.0001645400000000, 0.0007468900000000, -0.0002395000000000 ] - [ -0.0004356800000000, -0.0002409500000000, -0.0008715000000000 ] - [ -0.0000580600000000, 0.0008196000000000, 0.0000774700000000 ] - [ 0.0001221300000000, 0.0008162800000000, 0.0008334800000000 ] - [ -0.0007346800000000, -0.0005175700000000, -0.0014946300000000 ] - [ 0.0004413900000000, 0.0020477800000000, -0.0004431800000000 ] - [ -0.0039162400000000, 0.0033295900000000, 0.0065687300000000 ] - [ -0.0006393500000000, -0.0008801900000000, 0.0002143100000000 ] - [ -0.0006399400000000, 0.0005739700000000, 0.0002180900000000 ] - [ -0.0006398000000000, -0.0009317100000000, 0.0002149000000000 ] - [ -0.0006396600000000, 0.0006386500000000, 0.0002232700000000 ] - [ 0.0029478900000000, 0.0090622100000000, 0.0010247000000000 ] - [ -0.0017060600000000, 0.0092043600000000, -0.0006122200000000 ] - [ 0.0004239200000000, 0.0002573400000000, -0.0003350500000000 ] - [ 0.0008557500000000, 0.0002556400000000, 0.0007678200000000 ] - [ 0.0002930700000000, -0.0397229000000000, 0.0002407300000000 ] - [ 0.0000516500000000, 0.0020730700000000, -0.0003099000000000 ] - [ 0.0000548400000000, -0.0008417600000000, -0.0003121400000000 ] - [ 0.0000539000000000, 0.0007323400000000, -0.0003101300000000 ] - [ -0.0006444400000000, -0.0019869200000000, -0.0002075200000000 ] - [ -0.0006382400000000, 0.0006690700000000, -0.0002213500000000 ] - [ -0.0006642900000000, -0.0040367900000000, -0.0002438700000000 ] - [ -0.0006372300000000, 0.0009637700000000, -0.0002145800000000 ] - [ 0.0000449300000000, -0.0013650000000000, 0.0003138900000000 ] - [ 0.0000505100000000, 0.0006746300000000, 0.0003092600000000 ] - [ 0.0000451200000000, -0.0005274400000000, 0.0003124400000000 ] - [ 0.0000527800000000, 0.0004234500000000, 0.0003098900000000 ] - [ 0.0001369300000000, 0.0001288600000000, -0.0000936400000000 ] - [ -0.0002477000000000, 0.0001283900000000, -0.0005265200000000 ] - [ 0.0005787900000000, 0.0001298200000000, -0.0005126100000000 ] - [ -0.0006853300000000, 0.0001280600000000, -0.0001090200000000 ] - [ -0.0007224800000000, 0.0004603800000000, 0.0012665800000000 ] - [ 0.0006307400000000, 0.0004576300000000, -0.0006483800000000 ] - [ -0.0009674900000000, 0.0010640800000000, -0.0007724800000000 ] - [ 0.0008708100000000, 0.0010663600000000, 0.0014012600000000 ] - [ -0.0026507900000000, -0.0014226600000000, -0.0007141300000000 ] - [ 0.0009189600000000, 0.0018359200000000, 0.0002330700000000 ] - [ -0.0005056000000000, -0.0009014900000000, 0.0005282200000000 ] - [ 0.0004555800000000, 0.0010401400000000, 0.0000665500000000 ] - [ -0.0006406700000000, 0.0038106200000000, -0.0004689300000000 ] - [ -0.0006406200000000, -0.0017960100000000, -0.0004628700000000 ] - [ -0.0006389200000000, 0.0017089200000000, -0.0004660200000000 ] - [ -0.0006442600000000, -0.0011804200000000, -0.0004679700000000 ] - [ -0.0010845200000000, 0.0215380100000000, 0.0002160700000000 ] - [ -0.0006480500000000, -0.0023755800000000, 0.0004635600000000 ] - [ -0.0006468200000000, 0.0009359600000000, 0.0004630700000000 ] - [ -0.0006458900000000, -0.0011561100000000, 0.0004668800000000 ] - [ 0.0007120300000000, -0.0004151200000000, -0.0002517700000000 ] - [ 0.0005801500000000, -0.0004101000000000, 0.0011774100000000 ] - [ 0.0004658100000000, -0.0001753000000000, 0.0008336400000000 ] - [ 0.0008265800000000, -0.0001673300000000, 0.0001008800000000 ] - [ 0.0007270300000000, -0.0005583800000000, -0.0009352500000000 ] - [ 0.0005580900000000, -0.0005534200000000, 0.0000077600000000 ] - [ 0.0004803900000000, -0.0073024600000000, 0.0051877000000000 ] - [ 0.0008233900000000, -0.0073529000000000, -0.0061798800000000 ] - [ 0.0002231100000000, 0.0026032100000000, 0.0004101100000000 ] - [ 0.0002266300000000, -0.0018069000000000, 0.0004106000000000 ] - [ 0.0003575700000000, 0.0075203300000000, 0.0003073600000000 ] - [ 0.0002283200000000, -0.0032368200000000, 0.0004057400000000 ] - [ 0.0002340600000000, 0.0056089700000000, -0.0004135200000000 ] - [ 0.0002242500000000, -0.0013822400000000, -0.0004074600000000 ] - [ 0.0002416700000000, 0.0011123400000000, -0.0004000600000000 ] - [ 0.0002236000000000, -0.0011813500000000, -0.0004092600000000 ] - [ 0.0017578800000000, -0.0026500500000000, 0.0009781800000000 ] - [ -0.0022170900000000, -0.0026281900000000, -0.0017874900000000 ] - [ 0.0001301000000000, -0.0000710800000000, -0.0009480300000000 ] - [ -0.0005828300000000, -0.0000624300000000, 0.0001324100000000 ] - [ -0.0034785900000000, -0.0011701000000000, -0.0015313900000000 ] - [ 0.0030478500000000, -0.0011636400000000, 0.0023639900000000 ] - [ -0.0020958100000000, -0.0013327700000000, 0.0023485600000000 ] - [ 0.0016471700000000, -0.0013324800000000, -0.0015323600000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000176200000000, -0.0000302900000000, -0.0002121400000000 ] - [ -0.0000345100000000, 0.0000364500000000, -0.0003813700000000 ] - [ 0.0000201700000000, 0.0000127100000000, 0.0002710600000000 ] - [ -0.0000855200000000, 0.0000188600000000, 0.0005813100000000 ] - [ 0.0000746700000000, -0.0002801000000000, 0.0000986100000000 ] - [ 0.0019401100000000, 0.0048094800000000, -0.0005286300000000 ] - [ -0.0000515100000000, 0.0001306500000000, -0.0003207600000000 ] - [ 0.0001643000000000, -0.0010779700000000, -0.0017214600000000 ] - [ -0.0000345100000000, -0.0000364500000000, -0.0003813700000000 ] - [ -0.0000176200000000, 0.0000302900000000, -0.0002121400000000 ] - [ -0.0000855200000000, -0.0000188600000000, 0.0005813100000000 ] - [ 0.0000201700000000, -0.0000127100000000, 0.0002710600000000 ] - [ 0.0019401100000000, -0.0048094800000000, -0.0005286300000000 ] - [ 0.0000746700000000, 0.0002801000000000, 0.0000986100000000 ] - [ 0.0001643000000000, 0.0010779700000000, -0.0017214600000000 ] - [ -0.0000515100000000, -0.0001306500000000, -0.0003207600000000 ] - [ -0.0032319000000000, 0.0021893200000000, -0.0059558900000000 ] - [ 0.0002031900000000, -0.0003158100000000, -0.0005082500000000 ] - [ -0.0002708400000000, -0.0005809500000000, 0.0029739700000000 ] - [ 0.0000458600000000, -0.0003196700000000, 0.0001655100000000 ] - [ 0.0007373200000000, 0.0024556300000000, 0.0028128600000000 ] - [ -0.0001096900000000, -0.0005233100000000, 0.0003734700000000 ] - [ -0.0035429000000000, -0.0080112600000000, 0.0049492100000000 ] - [ 0.0000296500000000, 0.0019683500000000, -0.0005741800000000 ] - [ 0.0018373300000000, 0.0004690400000000, -0.0009575600000000 ] - [ 0.0001597600000000, -0.0004952200000000, -0.0001565000000000 ] - [ 0.0000764200000000, 0.0000657100000000, 0.0011667700000000 ] - [ 0.0001785200000000, -0.0001539400000000, 0.0004745600000000 ] - [ -0.0032319000000000, -0.0021893200000000, -0.0059558900000000 ] - [ 0.0002031900000000, 0.0003158100000000, -0.0005082500000000 ] - [ -0.0002708400000000, 0.0005809500000000, 0.0029739700000000 ] - [ 0.0000458600000000, 0.0003196700000000, 0.0001655100000000 ] - [ -0.0001184600000000, -0.0000509300000000, -0.0001266800000000 ] - [ -0.0004204600000000, -0.0008023000000000, -0.0000837200000000 ] - [ -0.0002044800000000, -0.0006125900000000, -0.0001529800000000 ] - [ 0.0005945300000000, 0.0009609500000000, -0.0005013900000000 ] - [ 0.0005485800000000, 0.0001921600000000, -0.0005376400000000 ] - [ 0.0005485800000000, -0.0001921600000000, -0.0005376400000000 ] - [ 0.0005590000000000, -0.0000602800000000, 0.0002247100000000 ] - [ 0.0005590000000000, 0.0000602800000000, 0.0002247100000000 ] - [ -0.0004204600000000, 0.0008023000000000, -0.0000837200000000 ] - [ -0.0001184600000000, 0.0000509300000000, -0.0001266800000000 ] - [ 0.0005945300000000, -0.0009609500000000, -0.0005013900000000 ] - [ -0.0002044800000000, 0.0006125900000000, -0.0001529800000000 ] - [ -0.0001096900000000, 0.0005233100000000, 0.0003734700000000 ] - [ 0.0007373200000000, -0.0024556300000000, 0.0028128600000000 ] - [ 0.0000296500000000, -0.0019683500000000, -0.0005741800000000 ] - [ -0.0035429000000000, 0.0080112600000000, 0.0049492100000000 ] - [ -0.0001513100000000, 0.0000000000000000, 0.0005398600000000 ] - [ -0.0005445200000000, 0.0000000000000000, 0.0002882600000000 ] - [ -0.0010769400000000, 0.0000000000000000, -0.0000651600000000 ] - [ -0.0008244200000000, 0.0000000000000000, 0.0002062400000000 ] - [ 0.0010011700000000, 0.0024726900000000, -0.0024120300000000 ] - [ 0.0010011700000000, -0.0024726900000000, -0.0024120300000000 ] - [ 0.0009202400000000, -0.0000342400000000, 0.0021426300000000 ] - [ 0.0009202400000000, 0.0000342400000000, 0.0021426300000000 ] - [ -0.0387431000000000, 0.0000000000000000, -0.1029781200000000 ] - [ 0.0002521100000000, 0.0000000000000000, -0.0008212500000000 ] - [ -0.0001767800000000, 0.0000000000000000, 0.0018070300000000 ] - [ -0.0000206700000000, 0.0000000000000000, 0.0000052100000000 ] - [ -0.0061906800000000, 0.0000000000000000, 0.0079954300000000 ] - [ -0.0007075300000000, 0.0000000000000000, -0.0001559400000000 ] - [ 0.0122838300000000, 0.0000000000000000, 0.0100419600000000 ] - [ -0.0005254700000000, 0.0000000000000000, -0.0002863200000000 ] - [ 0.0004333400000000, 0.0000000000000000, 0.0000643400000000 ] - [ 0.0000946500000000, 0.0000000000000000, 0.0001861300000000 ] - [ 0.0000666100000000, 0.0000000000000000, 0.0006441100000000 ] - [ 0.0000359300000000, 0.0000000000000000, 0.0004751600000000 ] - [ 0.0002032400000000, 0.0002022200000000, -0.0002383400000000 ] - [ 0.0002032400000000, -0.0002022200000000, -0.0002383400000000 ] - [ -0.0005045300000000, -0.0002163700000000, -0.0002381400000000 ] - [ -0.0005045300000000, 0.0002163700000000, -0.0002381400000000 ] - [ -0.0006160100000000, 0.0009549400000000, 0.0013702900000000 ] - [ -0.0006160100000000, -0.0009549400000000, 0.0013702900000000 ] - [ 0.0007513300000000, -0.0010873500000000, -0.0004241500000000 ] - [ 0.0007513300000000, 0.0010873500000000, -0.0004241500000000 ] - [ 0.0018373300000000, -0.0004690400000000, -0.0009575600000000 ] - [ 0.0001597600000000, 0.0004952200000000, -0.0001565000000000 ] - [ 0.0000764200000000, -0.0000657100000000, 0.0011667700000000 ] - [ 0.0001785200000000, 0.0001539400000000, 0.0004745600000000 ] - [ -0.0023883700000000, 0.0000000000000000, -0.0004871200000000 ] - [ -0.0007176700000000, 0.0000000000000000, -0.0003597800000000 ] - [ -0.0003444800000000, 0.0000000000000000, -0.0009966600000000 ] - [ -0.0005892300000000, 0.0000000000000000, -0.0007475200000000 ] - [ 0.0716977600000000, 0.0000000000000000, 0.0611571900000000 ] - [ -0.0008413900000000, 0.0000000000000000, 0.0010781800000000 ] - [ -0.0006881400000000, 0.0000000000000000, -0.0058515300000000 ] - [ -0.0005215000000000, 0.0000000000000000, 0.0000426000000000 ] - [ 0.0005221400000000, -0.0003512500000000, 0.0006619800000000 ] - [ 0.0005221400000000, 0.0003512500000000, 0.0006619800000000 ] - [ 0.0006539100000000, 0.0004807400000000, -0.0002807800000000 ] - [ 0.0006539100000000, -0.0004807400000000, -0.0002807800000000 ] - [ 0.0013877800000000, -0.0018433400000000, -0.0025775200000000 ] - [ 0.0013877800000000, 0.0018433400000000, -0.0025775200000000 ] - [ -0.0008280500000000, 0.0041232800000000, 0.0043328100000000 ] - [ -0.0008280500000000, -0.0041232800000000, 0.0043328100000000 ] - [ -0.0014187900000000, 0.0000000000000000, -0.0030456500000000 ] - [ -0.0000923900000000, 0.0000000000000000, -0.0003378700000000 ] - [ -0.0313061000000000, 0.0000000000000000, 0.0292734700000000 ] - [ 0.0006676900000000, 0.0000000000000000, 0.0015874800000000 ] - [ 0.0028435800000000, 0.0000000000000000, 0.0008949400000000 ] - [ 0.0001604700000000, 0.0000000000000000, -0.0001694700000000 ] - [ -0.0044892500000000, 0.0000000000000000, -0.0038548100000000 ] - [ 0.0003574800000000, 0.0000000000000000, -0.0008010600000000 ] - [ -0.0005995300000000, -0.0001039400000000, 0.0012539600000000 ] - [ -0.0005995300000000, 0.0001039400000000, 0.0012539600000000 ] - [ 0.0001968900000000, -0.0000848400000000, -0.0013801500000000 ] - [ 0.0001968900000000, 0.0000848400000000, -0.0013801500000000 ] - [ -0.0014674000000000, -0.0019424500000000, 0.0007531500000000 ] - [ -0.0014674000000000, 0.0019424500000000, 0.0007531500000000 ] - [ 0.0010299400000000, 0.0015436300000000, -0.0020012800000000 ] - [ 0.0010299400000000, -0.0015436300000000, -0.0020012800000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000176500000000, 0.0000299000000000, 0.0002114900000000 ] - [ 0.0000347600000000, -0.0000360300000000, 0.0003785300000000 ] - [ -0.0000192400000000, -0.0000138200000000, -0.0002701700000000 ] - [ 0.0000857400000000, -0.0000184200000000, -0.0005777900000000 ] - [ -0.0000724900000000, 0.0002778300000000, -0.0001033400000000 ] - [ -0.0018713300000000, -0.0046497100000000, 0.0003688800000000 ] - [ 0.0000507900000000, -0.0001305100000000, 0.0003216600000000 ] - [ -0.0001622900000000, 0.0010690600000000, 0.0017158500000000 ] - [ 0.0000347600000000, 0.0000360300000000, 0.0003785300000000 ] - [ 0.0000176500000000, -0.0000299000000000, 0.0002114900000000 ] - [ 0.0000857400000000, 0.0000184200000000, -0.0005777900000000 ] - [ -0.0000192400000000, 0.0000138200000000, -0.0002701700000000 ] - [ -0.0018713300000000, 0.0046497100000000, 0.0003688800000000 ] - [ -0.0000724900000000, -0.0002778300000000, -0.0001033400000000 ] - [ -0.0001622900000000, -0.0010690600000000, 0.0017158500000000 ] - [ 0.0000507900000000, 0.0001305100000000, 0.0003216600000000 ] - [ 0.0034337900000000, -0.0026867000000000, 0.0056414600000000 ] - [ 0.0000711500000000, -0.0002049200000000, 0.0001870500000000 ] - [ 0.0005476900000000, 0.0000513900000000, -0.0032892800000000 ] - [ 0.0002318100000000, -0.0002010100000000, -0.0004886800000000 ] - [ -0.0010179800000000, -0.0019569000000000, -0.0025087000000000 ] - [ -0.0001630500000000, 0.0010422500000000, -0.0000521600000000 ] - [ 0.0032216800000000, 0.0084513000000000, -0.0045952700000000 ] - [ -0.0003011400000000, -0.0014454600000000, 0.0008857900000000 ] - [ -0.0015659100000000, -0.0009852800000000, 0.0012892400000000 ] - [ 0.0001153000000000, -0.0000253600000000, 0.0004750600000000 ] - [ 0.0001921000000000, -0.0005775100000000, -0.0008527100000000 ] - [ 0.0000932800000000, -0.0003615700000000, -0.0001583000000000 ] - [ 0.0034337900000000, 0.0026867000000000, 0.0056414600000000 ] - [ 0.0000711500000000, 0.0002049200000000, 0.0001870500000000 ] - [ 0.0005476900000000, -0.0000513900000000, -0.0032892800000000 ] - [ 0.0002318100000000, 0.0002010100000000, -0.0004886800000000 ] - [ -0.0001551600000000, -0.0004681800000000, -0.0001893200000000 ] - [ 0.0001471400000000, 0.0002838900000000, -0.0002244600000000 ] - [ -0.0000724900000000, 0.0000907200000000, -0.0001679600000000 ] - [ -0.0008655800000000, -0.0014730500000000, 0.0001740800000000 ] - [ 0.0007215500000000, -0.0001873100000000, 0.0000975200000000 ] - [ 0.0007215500000000, 0.0001873100000000, 0.0000975200000000 ] - [ 0.0007180400000000, 0.0000591200000000, -0.0006596400000000 ] - [ 0.0007180400000000, -0.0000591200000000, -0.0006596400000000 ] - [ 0.0001471400000000, -0.0002838900000000, -0.0002244600000000 ] - [ -0.0001551600000000, 0.0004681800000000, -0.0001893200000000 ] - [ -0.0008655800000000, 0.0014730500000000, 0.0001740800000000 ] - [ -0.0000724900000000, -0.0000907200000000, -0.0001679600000000 ] - [ -0.0001630500000000, -0.0010422500000000, -0.0000521600000000 ] - [ -0.0010179800000000, 0.0019569000000000, -0.0025087000000000 ] - [ -0.0003011400000000, 0.0014454600000000, 0.0008857900000000 ] - [ 0.0032216800000000, -0.0084513000000000, -0.0045952700000000 ] - [ -0.0011273400000000, 0.0000000000000000, -0.0000900400000000 ] - [ -0.0007333400000000, 0.0000000000000000, 0.0001479900000000 ] - [ -0.0001912400000000, 0.0000000000000000, 0.0005043300000000 ] - [ -0.0004525100000000, 0.0000000000000000, 0.0002369200000000 ] - [ 0.0002848400000000, -0.0024394600000000, 0.0028634400000000 ] - [ 0.0002848400000000, 0.0024394600000000, 0.0028634400000000 ] - [ 0.0003561300000000, 0.0000318500000000, -0.0017033600000000 ] - [ 0.0003561300000000, -0.0000318500000000, -0.0017033600000000 ] - [ 0.0379743100000000, 0.0000000000000000, 0.1024480800000000 ] - [ -0.0001509800000000, 0.0000000000000000, 0.0001856900000000 ] - [ 0.0002749000000000, 0.0000000000000000, -0.0024338900000000 ] - [ 0.0001162600000000, 0.0000000000000000, -0.0006371800000000 ] - [ 0.0049842300000000, 0.0000000000000000, -0.0084946600000000 ] - [ -0.0005676600000000, 0.0000000000000000, -0.0002709900000000 ] - [ -0.0133769400000000, 0.0000000000000000, -0.0103204600000000 ] - [ -0.0007491600000000, 0.0000000000000000, -0.0001545100000000 ] - [ -0.0003387800000000, 0.0000000000000000, 0.0005692300000000 ] - [ 0.0000020600000000, 0.0000000000000000, 0.0004491500000000 ] - [ 0.0000389200000000, 0.0000000000000000, -0.0000203100000000 ] - [ 0.0000671800000000, 0.0000000000000000, 0.0001531500000000 ] - [ -0.0003048000000000, -0.0002017000000000, -0.0003868000000000 ] - [ -0.0003048000000000, 0.0002017000000000, -0.0003868000000000 ] - [ 0.0004068000000000, 0.0002159400000000, -0.0003957500000000 ] - [ 0.0004068000000000, -0.0002159400000000, -0.0003957500000000 ] - [ 0.0005161600000000, -0.0009600100000000, -0.0007378800000000 ] - [ 0.0005161600000000, 0.0009600100000000, -0.0007378800000000 ] - [ -0.0008476700000000, 0.0010858500000000, 0.0010425400000000 ] - [ -0.0008476700000000, -0.0010858500000000, 0.0010425400000000 ] - [ -0.0015659100000000, 0.0009852800000000, 0.0012892400000000 ] - [ 0.0001153000000000, 0.0000253600000000, 0.0004750600000000 ] - [ 0.0001921000000000, 0.0005775100000000, -0.0008527100000000 ] - [ 0.0000932800000000, 0.0003615700000000, -0.0001583000000000 ] - [ 0.0011130300000000, 0.0000000000000000, -0.0004407200000000 ] - [ -0.0005684600000000, 0.0000000000000000, -0.0005592500000000 ] - [ -0.0009366800000000, 0.0000000000000000, 0.0000879200000000 ] - [ -0.0006939800000000, 0.0000000000000000, -0.0001646500000000 ] - [ -0.0713038100000000, 0.0000000000000000, -0.0603705300000000 ] - [ -0.0004418400000000, 0.0000000000000000, -0.0001626700000000 ] - [ -0.0005859100000000, 0.0000000000000000, 0.0067706200000000 ] - [ -0.0007590500000000, 0.0000000000000000, 0.0008690700000000 ] - [ 0.0007601500000000, 0.0003454200000000, 0.0002464200000000 ] - [ 0.0007601500000000, -0.0003454200000000, 0.0002464200000000 ] - [ 0.0006287700000000, -0.0004796800000000, 0.0011959600000000 ] - [ 0.0006287700000000, 0.0004796800000000, 0.0011959600000000 ] - [ -0.0001051600000000, 0.0018525600000000, 0.0016618400000000 ] - [ -0.0001051600000000, -0.0018525600000000, 0.0016618400000000 ] - [ 0.0021017800000000, -0.0041342800000000, -0.0052108200000000 ] - [ 0.0021017800000000, 0.0041342800000000, -0.0052108200000000 ] - [ 0.0018791400000000, 0.0000000000000000, 0.0038651800000000 ] - [ 0.0005410200000000, 0.0000000000000000, 0.0011486500000000 ] - [ 0.0307808300000000, 0.0000000000000000, -0.0283006800000000 ] - [ -0.0002205300000000, 0.0000000000000000, -0.0007691600000000 ] - [ -0.0023989200000000, 0.0000000000000000, -0.0017493000000000 ] - [ 0.0002865100000000, 0.0000000000000000, -0.0006465900000000 ] - [ 0.0049088800000000, 0.0000000000000000, 0.0030401300000000 ] - [ 0.0000868100000000, 0.0000000000000000, -0.0000097400000000 ] - [ 0.0001594500000000, 0.0000831500000000, -0.0020423000000000 ] - [ 0.0001594500000000, -0.0000831500000000, -0.0020423000000000 ] - [ -0.0006496200000000, 0.0000902800000000, 0.0005631600000000 ] - [ -0.0006496200000000, -0.0000902800000000, 0.0005631600000000 ] - [ 0.0010227000000000, 0.0019457900000000, 0.0000455900000000 ] - [ 0.0010227000000000, -0.0019457900000000, 0.0000455900000000 ] - [ -0.0014738500000000, -0.0015389800000000, 0.0028087800000000 ] - [ -0.0014738500000000, 0.0015389800000000, 0.0028087800000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0006099200000000, 0.0001800700000000, 0.0000704900000000 ] - [ -0.0022208300000000, 0.0002648200000000, 0.0020660400000000 ] - [ -0.0013025800000000, 0.0002837900000000, -0.0002438900000000 ] - [ -0.0079436900000000, -0.0075466200000000, -0.0071246700000000 ] - [ 0.0008094000000000, -0.0003287700000000, -0.0002550300000000 ] - [ 0.0027482600000000, 0.0001255900000000, -0.0002089900000000 ] - [ 0.0005108600000000, -0.0001687300000000, 0.0000288000000000 ] - [ 0.0010063100000000, -0.0002161800000000, 0.0001916300000000 ] - [ -0.0022208300000000, -0.0002648200000000, 0.0020660400000000 ] - [ -0.0006099200000000, -0.0001800700000000, 0.0000704900000000 ] - [ -0.0079436900000000, 0.0075466200000000, -0.0071246700000000 ] - [ -0.0013025800000000, -0.0002837900000000, -0.0002438900000000 ] - [ 0.0027482600000000, -0.0001255900000000, -0.0002089900000000 ] - [ 0.0008094000000000, 0.0003287700000000, -0.0002550300000000 ] - [ 0.0010063100000000, 0.0002161800000000, 0.0001916300000000 ] - [ 0.0005108600000000, 0.0001687300000000, 0.0000288000000000 ] - [ -0.0063342100000000, -0.0015944400000000, 0.0025666700000000 ] - [ -0.0009840900000000, 0.0002857700000000, 0.0001135700000000 ] - [ -0.0010762100000000, 0.0001455600000000, -0.0008797800000000 ] - [ -0.0004675900000000, -0.0000453200000000, -0.0002232100000000 ] - [ -0.0030113000000000, 0.0022372000000000, 0.0045052900000000 ] - [ -0.0005121600000000, -0.0009284200000000, 0.0006084800000000 ] - [ -0.0017677000000000, 0.0020155500000000, -0.0020557700000000 ] - [ -0.0003495900000000, -0.0005269900000000, -0.0002848300000000 ] - [ 0.0509636000000000, -0.0444694800000000, 0.0289878400000000 ] - [ 0.0014840000000000, -0.0023176000000000, 0.0004094200000000 ] - [ 0.0007332000000000, -0.0009733000000000, -0.0006094900000000 ] - [ 0.0006623800000000, -0.0003562300000000, 0.0001640300000000 ] - [ -0.0063342100000000, 0.0015944400000000, 0.0025666700000000 ] - [ -0.0009840900000000, -0.0002857700000000, 0.0001135700000000 ] - [ -0.0010762100000000, -0.0001455600000000, -0.0008797800000000 ] - [ -0.0004675900000000, 0.0000453200000000, -0.0002232100000000 ] - [ 0.0002606800000000, -0.0029541900000000, -0.0003568100000000 ] - [ -0.0030422000000000, 0.0091079500000000, -0.0067090400000000 ] - [ -0.0000189100000000, -0.0010180600000000, 0.0002460500000000 ] - [ -0.0000498300000000, 0.0009712100000000, 0.0020232900000000 ] - [ 0.0017393200000000, -0.0052831600000000, 0.0006808700000000 ] - [ 0.0017393200000000, 0.0052831600000000, 0.0006808700000000 ] - [ 0.0018692500000000, -0.0005014200000000, -0.0013201500000000 ] - [ 0.0018692500000000, 0.0005014200000000, -0.0013201500000000 ] - [ -0.0030422000000000, -0.0091079500000000, -0.0067090400000000 ] - [ 0.0002606800000000, 0.0029541900000000, -0.0003568100000000 ] - [ -0.0000498300000000, -0.0009712100000000, 0.0020232900000000 ] - [ -0.0000189100000000, 0.0010180600000000, 0.0002460500000000 ] - [ -0.0005121600000000, 0.0009284200000000, 0.0006084800000000 ] - [ -0.0030113000000000, -0.0022372000000000, 0.0045052900000000 ] - [ -0.0003495900000000, 0.0005269900000000, -0.0002848300000000 ] - [ -0.0017677000000000, -0.0020155500000000, -0.0020557700000000 ] - [ 0.0270383200000000, 0.0000000000000000, -0.0084997200000000 ] - [ 0.0004355000000000, 0.0000000000000000, 0.0005863100000000 ] - [ 0.0051745200000000, 0.0000000000000000, -0.0023939000000000 ] - [ 0.0001865300000000, 0.0000000000000000, -0.0002735700000000 ] - [ -0.0026580500000000, 0.0013003800000000, -0.0010530300000000 ] - [ -0.0026580500000000, -0.0013003800000000, -0.0010530300000000 ] - [ -0.0001172800000000, 0.0005614700000000, 0.0007120600000000 ] - [ -0.0001172800000000, -0.0005614700000000, 0.0007120600000000 ] - [ -0.0087832300000000, 0.0000000000000000, -0.0020711200000000 ] - [ -0.0013525200000000, 0.0000000000000000, -0.0003771000000000 ] - [ -0.0024260200000000, 0.0000000000000000, -0.0000041400000000 ] - [ -0.0008828500000000, 0.0000000000000000, -0.0002512500000000 ] - [ -0.0038013800000000, 0.0000000000000000, -0.0013468900000000 ] - [ -0.0016381900000000, 0.0000000000000000, -0.0004493700000000 ] - [ -0.0029044800000000, 0.0000000000000000, -0.0001756300000000 ] - [ -0.0013560900000000, 0.0000000000000000, -0.0002716100000000 ] - [ 0.1588256100000000, 0.0000000000000000, -0.0687137200000000 ] - [ 0.0021716900000000, 0.0000000000000000, 0.0005016200000000 ] - [ 0.0026452200000000, 0.0000000000000000, 0.0003570900000000 ] - [ 0.0009177700000000, 0.0000000000000000, 0.0001851600000000 ] - [ 0.0068136300000000, -0.0001874400000000, 0.0011530500000000 ] - [ 0.0068136300000000, 0.0001874400000000, 0.0011530500000000 ] - [ 0.0022662400000000, 0.0000842600000000, -0.0010483300000000 ] - [ 0.0022662400000000, -0.0000842600000000, -0.0010483300000000 ] - [ -0.0033465600000000, 0.0000698700000000, 0.0001845100000000 ] - [ -0.0033465600000000, -0.0000698700000000, 0.0001845100000000 ] - [ -0.0024079300000000, -0.0001808000000000, 0.0003178400000000 ] - [ -0.0024079300000000, 0.0001808000000000, 0.0003178400000000 ] - [ 0.0509636000000000, 0.0444694800000000, 0.0289878400000000 ] - [ 0.0014840000000000, 0.0023176000000000, 0.0004094200000000 ] - [ 0.0007332000000000, 0.0009733000000000, -0.0006094900000000 ] - [ 0.0006623800000000, 0.0003562300000000, 0.0001640300000000 ] - [ -0.3253378200000000, 0.0000000000000000, 0.0119077400000000 ] - [ -0.0043556400000000, 0.0000000000000000, -0.0016992600000000 ] - [ -0.0015352600000000, 0.0000000000000000, 0.0008186200000000 ] - [ -0.0017896100000000, 0.0000000000000000, -0.0000673000000000 ] - [ 0.0090699900000000, 0.0000000000000000, -0.0004750300000000 ] - [ 0.0013232100000000, 0.0000000000000000, 0.0002637700000000 ] - [ 0.0028253500000000, 0.0000000000000000, 0.0021005600000000 ] - [ 0.0007787500000000, 0.0000000000000000, 0.0007108200000000 ] - [ -0.0043969700000000, 0.0128609800000000, 0.0033466600000000 ] - [ -0.0043969700000000, -0.0128609800000000, 0.0033466600000000 ] - [ -0.0016879700000000, 0.0011496600000000, 0.0005429800000000 ] - [ -0.0016879700000000, -0.0011496600000000, 0.0005429800000000 ] - [ 0.0041909900000000, -0.0028478300000000, -0.0014297800000000 ] - [ 0.0041909900000000, 0.0028478300000000, -0.0014297800000000 ] - [ 0.0041813900000000, -0.0018930900000000, 0.0016966400000000 ] - [ 0.0041813900000000, 0.0018930900000000, 0.0016966400000000 ] - [ 0.0017447800000000, 0.0000000000000000, -0.0119863000000000 ] - [ -0.0002609000000000, 0.0000000000000000, -0.0003602900000000 ] - [ 0.0191620900000000, 0.0000000000000000, 0.0324602900000000 ] - [ 0.0004597600000000, 0.0000000000000000, 0.0010785300000000 ] - [ 0.0354951900000000, 0.0000000000000000, 0.0091991200000000 ] - [ 0.0012523200000000, 0.0000000000000000, -0.0012680400000000 ] - [ 0.0005929900000000, 0.0000000000000000, -0.0020054300000000 ] - [ 0.0005933600000000, 0.0000000000000000, -0.0006177600000000 ] - [ 0.0028436500000000, 0.0029745300000000, -0.0027466400000000 ] - [ 0.0028436500000000, -0.0029745300000000, -0.0027466400000000 ] - [ 0.0030110300000000, 0.0027454400000000, 0.0025030300000000 ] - [ 0.0030110300000000, -0.0027454400000000, 0.0025030300000000 ] - [ 0.0028422500000000, -0.0164115100000000, -0.0065762500000000 ] - [ 0.0028422500000000, 0.0164115100000000, -0.0065762500000000 ] - [ -0.0017653500000000, -0.0008089800000000, 0.0015753400000000 ] - [ -0.0017653500000000, 0.0008089800000000, 0.0015753400000000 ]- atom: 81 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0006144000000000, -0.0001786200000000, -0.0000677000000000 ] - [ 0.0022452000000000, -0.0002569200000000, -0.0020627300000000 ] - [ 0.0013084000000000, -0.0002841500000000, 0.0002437900000000 ] - [ 0.0079831000000000, 0.0075526100000000, 0.0071393900000000 ] - [ -0.0008114200000000, 0.0003289800000000, 0.0002589900000000 ] - [ -0.0027414100000000, -0.0001163100000000, 0.0002129700000000 ] - [ -0.0005115800000000, 0.0001682900000000, -0.0000308300000000 ] - [ -0.0010084700000000, 0.0002181300000000, -0.0001946100000000 ] - [ 0.0022452000000000, 0.0002569200000000, -0.0020627300000000 ] - [ 0.0006144000000000, 0.0001786200000000, -0.0000677000000000 ] - [ 0.0079831000000000, -0.0075526100000000, 0.0071393900000000 ] - [ 0.0013084000000000, 0.0002841500000000, 0.0002437900000000 ] - [ -0.0027414100000000, 0.0001163100000000, 0.0002129700000000 ] - [ -0.0008114200000000, -0.0003289800000000, 0.0002589900000000 ] - [ -0.0010084700000000, -0.0002181300000000, -0.0001946100000000 ] - [ -0.0005115800000000, -0.0001682900000000, -0.0000308300000000 ] - [ 0.0065852600000000, 0.0010738200000000, -0.0028746900000000 ] - [ 0.0012626200000000, -0.0007983800000000, -0.0004231800000000 ] - [ 0.0013575300000000, -0.0006637400000000, 0.0005743300000000 ] - [ 0.0007470200000000, -0.0004737300000000, -0.0000866400000000 ] - [ 0.0027350600000000, -0.0016910500000000, -0.0041735100000000 ] - [ 0.0002409000000000, 0.0014317700000000, -0.0003023900000000 ] - [ 0.0015024000000000, -0.0014965500000000, 0.0023765400000000 ] - [ 0.0000748900000000, 0.0010417000000000, 0.0005988400000000 ] - [ -0.0503272900000000, 0.0424333400000000, -0.0277232600000000 ] - [ -0.0012085100000000, 0.0018189500000000, -0.0000980500000000 ] - [ -0.0004492200000000, 0.0004540100000000, 0.0009105900000000 ] - [ -0.0003833900000000, -0.0001598200000000, 0.0001480200000000 ] - [ 0.0065852600000000, -0.0010738200000000, -0.0028746900000000 ] - [ 0.0012626200000000, 0.0007983800000000, -0.0004231800000000 ] - [ 0.0013575300000000, 0.0006637400000000, 0.0005743300000000 ] - [ 0.0007470200000000, 0.0004737300000000, -0.0000866400000000 ] - [ -0.0005485600000000, 0.0024524100000000, 0.0000441300000000 ] - [ 0.0027932300000000, -0.0096832100000000, 0.0064212700000000 ] - [ -0.0002614400000000, 0.0005042400000000, -0.0005555000000000 ] - [ -0.0002304300000000, -0.0014824100000000, -0.0023297700000000 ] - [ -0.0004799600000000, 0.0053017500000000, -0.0011204500000000 ] - [ -0.0004799600000000, -0.0053017500000000, -0.0011204500000000 ] - [ -0.0006073600000000, 0.0005017200000000, 0.0008863800000000 ] - [ -0.0006073600000000, -0.0005017200000000, 0.0008863800000000 ] - [ 0.0027932300000000, 0.0096832100000000, 0.0064212700000000 ] - [ -0.0005485600000000, -0.0024524100000000, 0.0000441300000000 ] - [ -0.0002304300000000, 0.0014824100000000, -0.0023297700000000 ] - [ -0.0002614400000000, -0.0005042400000000, -0.0005555000000000 ] - [ 0.0002409000000000, -0.0014317700000000, -0.0003023900000000 ] - [ 0.0027350600000000, 0.0016910500000000, -0.0041735100000000 ] - [ 0.0000748900000000, -0.0010417000000000, 0.0005988400000000 ] - [ 0.0015024000000000, 0.0014965500000000, 0.0023765400000000 ] - [ -0.0284994800000000, 0.0000000000000000, 0.0101819800000000 ] - [ -0.0017048500000000, 0.0000000000000000, -0.0001513400000000 ] - [ -0.0064597300000000, 0.0000000000000000, 0.0028359900000000 ] - [ -0.0014582100000000, 0.0000000000000000, 0.0007148600000000 ] - [ 0.0039523400000000, -0.0012988200000000, 0.0014903200000000 ] - [ 0.0039523400000000, 0.0012988200000000, 0.0014903200000000 ] - [ 0.0013885100000000, -0.0005586200000000, -0.0002613000000000 ] - [ 0.0013885100000000, 0.0005586200000000, -0.0002613000000000 ] - [ 0.0088528000000000, 0.0000000000000000, 0.0014210800000000 ] - [ 0.0014572800000000, 0.0000000000000000, -0.0002402000000000 ] - [ 0.0025196500000000, 0.0000000000000000, -0.0006079800000000 ] - [ 0.0009792600000000, 0.0000000000000000, -0.0003689500000000 ] - [ 0.0025359000000000, 0.0000000000000000, 0.0009172400000000 ] - [ 0.0003705700000000, 0.0000000000000000, 0.0000127700000000 ] - [ 0.0016303200000000, 0.0000000000000000, -0.0002733100000000 ] - [ 0.0000896500000000, 0.0000000000000000, -0.0001687000000000 ] - [ -0.1674227200000000, 0.0000000000000000, 0.0743909000000000 ] - [ -0.0020881900000000, 0.0000000000000000, 0.0001145300000000 ] - [ -0.0025578700000000, 0.0000000000000000, 0.0002646000000000 ] - [ -0.0008245800000000, 0.0000000000000000, 0.0004374900000000 ] - [ -0.0069357800000000, 0.0001551300000000, -0.0017893300000000 ] - [ -0.0069357800000000, -0.0001551300000000, -0.0017893300000000 ] - [ -0.0023690800000000, -0.0000843800000000, 0.0004351600000000 ] - [ -0.0023690800000000, 0.0000843800000000, 0.0004351600000000 ] - [ 0.0032520300000000, -0.0000627300000000, 0.0004338000000000 ] - [ 0.0032520300000000, 0.0000627300000000, 0.0004338000000000 ] - [ 0.0023176200000000, 0.0001810600000000, 0.0003003000000000 ] - [ 0.0023176200000000, -0.0001810600000000, 0.0003003000000000 ] - [ -0.0503272900000000, -0.0424333400000000, -0.0277232600000000 ] - [ -0.0012085100000000, -0.0018189500000000, -0.0000980500000000 ] - [ -0.0004492200000000, -0.0004540100000000, 0.0009105900000000 ] - [ -0.0003833900000000, 0.0001598200000000, 0.0001480200000000 ] - [ 0.3323605100000000, 0.0000000000000000, -0.0214253300000000 ] - [ 0.0030849900000000, 0.0000000000000000, 0.0007774100000000 ] - [ 0.0002560600000000, 0.0000000000000000, -0.0017439900000000 ] - [ 0.0005078300000000, 0.0000000000000000, -0.0008607200000000 ] - [ -0.0103168200000000, 0.0000000000000000, 0.0014109000000000 ] - [ -0.0026128900000000, 0.0000000000000000, 0.0006593300000000 ] - [ -0.0041132900000000, 0.0000000000000000, -0.0011864500000000 ] - [ -0.0020656600000000, 0.0000000000000000, 0.0002137200000000 ] - [ 0.0057568300000000, -0.0129127500000000, -0.0024184400000000 ] - [ 0.0057568300000000, 0.0129127500000000, -0.0024184400000000 ] - [ 0.0029780100000000, -0.0011495500000000, 0.0003807900000000 ] - [ 0.0029780100000000, 0.0011495500000000, 0.0003807900000000 ] - [ -0.0029002900000000, 0.0028239200000000, 0.0004943200000000 ] - [ -0.0029002900000000, -0.0028239200000000, 0.0004943200000000 ] - [ -0.0029097600000000, 0.0018933200000000, -0.0026298700000000 ] - [ -0.0029097600000000, -0.0018933200000000, -0.0026298700000000 ] - [ -0.0013026200000000, 0.0000000000000000, 0.0127059100000000 ] - [ 0.0007025100000000, 0.0000000000000000, 0.0011770600000000 ] - [ -0.0186664500000000, 0.0000000000000000, -0.0313477000000000 ] - [ -0.0000158000000000, 0.0000000000000000, -0.0002723400000000 ] - [ -0.0353765100000000, 0.0000000000000000, -0.0099608600000000 ] - [ -0.0008041900000000, 0.0000000000000000, 0.0004600900000000 ] - [ -0.0001332300000000, 0.0000000000000000, 0.0011764600000000 ] - [ -0.0001421500000000, 0.0000000000000000, -0.0002018900000000 ] - [ -0.0032986700000000, -0.0029737400000000, 0.0019359900000000 ] - [ -0.0032986700000000, 0.0029737400000000, 0.0019359900000000 ] - [ -0.0034676600000000, -0.0027671800000000, -0.0033439800000000 ] - [ -0.0034676600000000, 0.0027671800000000, -0.0033439800000000 ] - [ -0.0033461700000000, 0.0163859600000000, 0.0074348400000000 ] - [ -0.0033461700000000, -0.0163859600000000, 0.0074348400000000 ] - [ 0.0013100300000000, 0.0008119900000000, -0.0007657800000000 ] - [ 0.0013100300000000, -0.0008119900000000, -0.0007657800000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0003969100000000, 0.0018795300000000, 0.0013852200000000 ] - [ -0.0003809100000000, -0.0015639500000000, -0.0036558700000000 ] - [ 0.0002174400000000, 0.0015878900000000, -0.0006407200000000 ] - [ -0.0072714800000000, 0.0007839300000000, 0.0100761400000000 ] - [ -0.0004705500000000, 0.0011043400000000, 0.0001773400000000 ] - [ 0.0013153700000000, -0.0010386600000000, -0.0000013300000000 ] - [ -0.0002325600000000, 0.0006680200000000, -0.0001266700000000 ] - [ 0.0005107600000000, -0.0007120600000000, 0.0003164100000000 ] - [ 0.0003697500000000, -0.0015326900000000, 0.0036369900000000 ] - [ -0.0004061000000000, 0.0018933400000000, -0.0014065500000000 ] - [ 0.0072516000000000, 0.0008145800000000, -0.0099984900000000 ] - [ -0.0002131100000000, 0.0015900000000000, 0.0006496600000000 ] - [ -0.0013186900000000, -0.0010360300000000, 0.0000085000000000 ] - [ 0.0004684200000000, 0.0010990200000000, -0.0001735400000000 ] - [ -0.0005137700000000, -0.0007100200000000, -0.0003198100000000 ] - [ 0.0002312500000000, 0.0006651100000000, 0.0001244100000000 ] - [ -0.0001469600000000, 0.0018346700000000, -0.0000517000000000 ] - [ 0.0006899500000000, -0.0023016100000000, -0.0002639800000000 ] - [ -0.0002702400000000, 0.0011666900000000, -0.0004672300000000 ] - [ 0.0004637600000000, -0.0015754500000000, 0.0000723100000000 ] - [ 0.0033387000000000, 0.0009417800000000, -0.0047275100000000 ] - [ -0.0008267900000000, -0.0020312300000000, 0.0011768600000000 ] - [ 0.0023933400000000, -0.0008391500000000, 0.0040482200000000 ] - [ -0.0001232100000000, -0.0014797800000000, -0.0003629400000000 ] - [ -0.0405948000000000, 0.0977461400000000, -0.0393596800000000 ] - [ 0.0007277700000000, -0.0068998100000000, -0.0006535600000000 ] - [ -0.0007474900000000, 0.0020007100000000, 0.0007264300000000 ] - [ 0.0003575600000000, -0.0019554500000000, 0.0003791600000000 ] - [ 0.0004130500000000, 0.0023692900000000, -0.0002560100000000 ] - [ -0.0004114200000000, -0.0017910600000000, -0.0000527300000000 ] - [ 0.0005443400000000, 0.0016868600000000, 0.0001571200000000 ] - [ -0.0001869800000000, -0.0010590500000000, -0.0003860100000000 ] - [ -0.0024304300000000, -0.0029948600000000, -0.0007297200000000 ] - [ 0.0032353300000000, 0.0011258200000000, 0.0005272200000000 ] - [ -0.0005352000000000, -0.0014178200000000, 0.0003761400000000 ] - [ 0.0004534700000000, 0.0009084100000000, -0.0006948200000000 ] - [ -0.0040876800000000, -0.0015445200000000, 0.0015180200000000 ] - [ 0.0054091400000000, -0.0015509800000000, -0.0019779100000000 ] - [ -0.0000124400000000, 0.0000046200000000, -0.0008870900000000 ] - [ 0.0012895200000000, 0.0000141200000000, 0.0004584300000000 ] - [ -0.0034935900000000, 0.0015867400000000, -0.0008469900000000 ] - [ 0.0021886900000000, -0.0024840200000000, 0.0004271500000000 ] - [ -0.0007213900000000, 0.0014046900000000, 0.0003829700000000 ] - [ 0.0002659600000000, -0.0009045200000000, -0.0006907200000000 ] - [ 0.0005419400000000, -0.0025507900000000, -0.0008595000000000 ] - [ -0.0036118500000000, 0.0004526500000000, 0.0050519800000000 ] - [ -0.0001517200000000, -0.0020069900000000, 0.0006782300000000 ] - [ -0.0026483900000000, -0.0013370900000000, -0.0037097500000000 ] - [ -0.0006452100000000, 0.0197098300000000, 0.0008369700000000 ] - [ -0.0006429800000000, -0.0032875100000000, 0.0002178800000000 ] - [ -0.0006452300000000, 0.0050782300000000, 0.0002216200000000 ] - [ -0.0006384800000000, -0.0013541600000000, 0.0002183200000000 ] - [ 0.0049520100000000, -0.0021346100000000, 0.0019708100000000 ] - [ -0.0036513200000000, -0.0021151700000000, -0.0015397900000000 ] - [ 0.0008333900000000, -0.0004904600000000, -0.0004687400000000 ] - [ 0.0004424600000000, -0.0004843500000000, 0.0009132600000000 ] - [ 0.0000690200000000, 0.0038108300000000, -0.0003136500000000 ] - [ 0.0000540100000000, -0.0017968100000000, -0.0003097200000000 ] - [ 0.0000504800000000, 0.0017098700000000, -0.0003058000000000 ] - [ 0.0000478300000000, -0.0011812500000000, -0.0003080300000000 ] - [ -0.0006347900000000, 0.0014320200000000, -0.0002194700000000 ] - [ -0.0006338900000000, -0.0012374800000000, -0.0002137300000000 ] - [ -0.0006338200000000, 0.0009743300000000, -0.0002140900000000 ] - [ -0.0006354000000000, -0.0009602400000000, -0.0002203500000000 ] - [ 0.0005365400000000, 0.0215380700000000, 0.0000938200000000 ] - [ 0.0000478700000000, -0.0023736800000000, 0.0003070200000000 ] - [ 0.0000405500000000, 0.0009369200000000, 0.0003053400000000 ] - [ 0.0000508000000000, -0.0011541500000000, 0.0003119100000000 ] - [ -0.0045387900000000, -0.0072842300000000, -0.0044157800000000 ] - [ 0.0044721800000000, -0.0073734200000000, 0.0038406800000000 ] - [ -0.0006310800000000, -0.0005597300000000, 0.0015392100000000 ] - [ 0.0005173300000000, -0.0005528300000000, -0.0021578000000000 ] - [ 0.0009249000000000, -0.0004133400000000, -0.0000402900000000 ] - [ -0.0010251900000000, -0.0004097200000000, 0.0006580200000000 ] - [ 0.0012574000000000, -0.0001743100000000, 0.0007893000000000 ] - [ -0.0013499700000000, -0.0001673700000000, -0.0001687400000000 ] - [ 0.0437271200000000, 0.1017528000000000, 0.0425125100000000 ] - [ -0.0004691600000000, -0.0063830100000000, 0.0009512200000000 ] - [ 0.0010202600000000, 0.0025401600000000, -0.0004241700000000 ] - [ -0.0000922500000000, -0.0014460700000000, -0.0000574200000000 ] - [ -0.0040722500000000, -0.2483860900000000, -0.0038704800000000 ] - [ -0.0006394800000000, 0.0074932600000000, -0.0004572900000000 ] - [ -0.0006406200000000, -0.0014593300000000, -0.0004699800000000 ] - [ -0.0006432800000000, 0.0025103400000000, -0.0004644700000000 ] - [ -0.0006479500000000, -0.0018758300000000, 0.0004600300000000 ] - [ -0.0006468700000000, 0.0026913800000000, 0.0004653900000000 ] - [ -0.0006461500000000, -0.0024572100000000, 0.0004667000000000 ] - [ -0.0006445200000000, 0.0020850500000000, 0.0004635800000000 ] - [ 0.0134481200000000, 0.0074052000000000, 0.0015849700000000 ] - [ -0.0123260900000000, 0.0074296400000000, -0.0006630200000000 ] - [ 0.0017963300000000, -0.0000375300000000, 0.0003309400000000 ] - [ -0.0005027300000000, -0.0000510700000000, 0.0005934100000000 ] - [ -0.0012473400000000, 0.0023096200000000, 0.0011343200000000 ] - [ 0.0025391200000000, 0.0023002100000000, -0.0020692600000000 ] - [ -0.0022025900000000, 0.0023185700000000, -0.0038489400000000 ] - [ 0.0034690500000000, 0.0022912300000000, 0.0029061400000000 ] - [ 0.0001962900000000, -0.0071863200000000, 0.0004399500000000 ] - [ 0.0002335300000000, 0.0039703000000000, 0.0004033600000000 ] - [ 0.0001971900000000, -0.0327700700000000, 0.0003755700000000 ] - [ 0.0002341900000000, 0.0047098000000000, 0.0004155100000000 ] - [ 0.0002657000000000, -0.0054607800000000, -0.0003943000000000 ] - [ 0.0002169500000000, 0.0041355300000000, -0.0004052000000000 ] - [ 0.0002275300000000, -0.0023545500000000, -0.0004104900000000 ] - [ 0.0002230900000000, 0.0022801600000000, -0.0004106200000000 ] - [ 0.0014642000000000, -0.0002998500000000, -0.0014049500000000 ] - [ -0.0019470000000000, -0.0003197000000000, 0.0006009400000000 ] - [ 0.0008768800000000, 0.0004926400000000, 0.0015039100000000 ] - [ -0.0013389900000000, 0.0004793600000000, -0.0023323600000000 ] - [ -0.0132868700000000, 0.0240883900000000, 0.0070786600000000 ] - [ 0.0130453700000000, 0.0242325300000000, -0.0061917400000000 ] - [ 0.0004440300000000, 0.0006494300000000, -0.0013126300000000 ] - [ -0.0008876800000000, 0.0006252100000000, 0.0021179600000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0002659200000000, 0.0004916300000000, 0.0003967400000000 ] - [ 0.0053018800000000, -0.0075840200000000, 0.0077077900000000 ] - [ -0.0001527500000000, -0.0004436300000000, 0.0003384800000000 ] - [ -0.0057643100000000, 0.0084372600000000, 0.0102445700000000 ] - [ 0.0000746500000000, -0.0001499600000000, -0.0008605300000000 ] - [ -0.0003252800000000, 0.0001933500000000, -0.0019222900000000 ] - [ -0.0000681500000000, 0.0000195100000000, 0.0005898400000000 ] - [ -0.0000592400000000, -0.0000909500000000, 0.0010883000000000 ] - [ 0.0053018800000000, 0.0075840200000000, 0.0077077900000000 ] - [ 0.0002659200000000, -0.0004916300000000, 0.0003967400000000 ] - [ -0.0057643100000000, -0.0084372600000000, 0.0102445700000000 ] - [ -0.0001527500000000, 0.0004436300000000, 0.0003384800000000 ] - [ -0.0003252800000000, -0.0001933500000000, -0.0019222900000000 ] - [ 0.0000746500000000, 0.0001499600000000, -0.0008605300000000 ] - [ -0.0000592400000000, 0.0000909500000000, 0.0010883000000000 ] - [ -0.0000681500000000, -0.0000195100000000, 0.0005898400000000 ] - [ 0.0013412500000000, 0.0011401800000000, -0.0007389900000000 ] - [ 0.0000767700000000, -0.0006829500000000, 0.0001108100000000 ] - [ 0.0002797600000000, -0.0003985700000000, -0.0006306800000000 ] - [ 0.0001988900000000, -0.0000098800000000, -0.0005068200000000 ] - [ 0.0048154000000000, -0.0077762400000000, 0.0029218000000000 ] - [ -0.0001596900000000, 0.0020022000000000, 0.0005600100000000 ] - [ -0.0006750300000000, 0.0020754600000000, -0.0023436200000000 ] - [ 0.0000160300000000, -0.0003178100000000, -0.0005436000000000 ] - [ 0.0297082500000000, -0.0446319400000000, 0.0550716600000000 ] - [ 0.0007691600000000, -0.0017528600000000, 0.0011312900000000 ] - [ -0.0001876800000000, -0.0033717700000000, -0.0091447900000000 ] - [ -0.0000476800000000, 0.0000887400000000, -0.0004675700000000 ] - [ 0.0013412500000000, -0.0011401800000000, -0.0007389900000000 ] - [ 0.0000767700000000, 0.0006829500000000, 0.0001108100000000 ] - [ 0.0002797600000000, 0.0003985700000000, -0.0006306800000000 ] - [ 0.0001988900000000, 0.0000098800000000, -0.0005068200000000 ] - [ -0.0005950600000000, -0.0008231800000000, 0.0003658200000000 ] - [ -0.0035366000000000, -0.0005642600000000, 0.0039724600000000 ] - [ -0.0002356600000000, -0.0000506300000000, -0.0007861900000000 ] - [ 0.0000675700000000, -0.0003151700000000, -0.0019522800000000 ] - [ 0.0018744600000000, 0.0025800900000000, 0.0014205300000000 ] - [ 0.0018744600000000, -0.0025800900000000, 0.0014205300000000 ] - [ 0.0000420700000000, -0.0007703100000000, -0.0014536600000000 ] - [ 0.0000420700000000, 0.0007703100000000, -0.0014536600000000 ] - [ -0.0035366000000000, 0.0005642600000000, 0.0039724600000000 ] - [ -0.0005950600000000, 0.0008231800000000, 0.0003658200000000 ] - [ 0.0000675700000000, 0.0003151700000000, -0.0019522800000000 ] - [ -0.0002356600000000, 0.0000506300000000, -0.0007861900000000 ] - [ -0.0001596900000000, -0.0020022000000000, 0.0005600100000000 ] - [ 0.0048154000000000, 0.0077762400000000, 0.0029218000000000 ] - [ 0.0000160300000000, 0.0003178100000000, -0.0005436000000000 ] - [ -0.0006750300000000, -0.0020754600000000, -0.0023436200000000 ] - [ -0.0039336100000000, 0.0000000000000000, 0.2119942200000000 ] - [ -0.0006160900000000, 0.0000000000000000, 0.0010593300000000 ] - [ -0.0004214900000000, 0.0000000000000000, -0.0115765500000000 ] - [ -0.0004773700000000, 0.0000000000000000, -0.0005468400000000 ] - [ -0.0022276000000000, 0.0015184800000000, 0.0001703000000000 ] - [ -0.0022276000000000, -0.0015184800000000, 0.0001703000000000 ] - [ 0.0011249100000000, -0.0006082000000000, -0.0010395100000000 ] - [ 0.0011249100000000, 0.0006082000000000, -0.0010395100000000 ] - [ -0.0032836700000000, 0.0000000000000000, -0.0003343800000000 ] - [ -0.0001062600000000, 0.0000000000000000, -0.0002148100000000 ] - [ 0.0017130700000000, 0.0000000000000000, -0.0008575400000000 ] - [ 0.0003157300000000, 0.0000000000000000, -0.0006089700000000 ] - [ -0.0002651300000000, 0.0000000000000000, 0.0009236200000000 ] - [ -0.0005493200000000, 0.0000000000000000, 0.0001942400000000 ] - [ -0.0011031800000000, 0.0000000000000000, -0.0018125200000000 ] - [ -0.0007852800000000, 0.0000000000000000, -0.0006790000000000 ] - [ -0.0706446600000000, 0.0000000000000000, 0.0610981300000000 ] - [ 0.0004882700000000, 0.0000000000000000, 0.0009371600000000 ] - [ -0.0023072700000000, 0.0000000000000000, -0.0059974600000000 ] - [ -0.0001153800000000, 0.0000000000000000, -0.0000927400000000 ] - [ 0.0005443900000000, -0.0056681100000000, 0.0044396100000000 ] - [ 0.0005443900000000, 0.0056681100000000, 0.0044396100000000 ] - [ -0.0004183200000000, 0.0004780900000000, -0.0024373000000000 ] - [ -0.0004183200000000, -0.0004780900000000, -0.0024373000000000 ] - [ 0.0014129900000000, -0.0007111200000000, 0.0005224600000000 ] - [ 0.0014129900000000, 0.0007111200000000, 0.0005224600000000 ] - [ -0.0003664000000000, 0.0003664600000000, -0.0004199700000000 ] - [ -0.0003664000000000, -0.0003664600000000, -0.0004199700000000 ] - [ 0.0297082500000000, 0.0446319400000000, 0.0550716600000000 ] - [ 0.0007691600000000, 0.0017528600000000, 0.0011312900000000 ] - [ -0.0001876800000000, 0.0033717700000000, -0.0091447900000000 ] - [ -0.0000476800000000, -0.0000887400000000, -0.0004675700000000 ] - [ 0.0153967400000000, 0.0000000000000000, -0.4234577000000000 ] - [ -0.0018774700000000, 0.0000000000000000, -0.0032902000000000 ] - [ 0.0006370400000000, 0.0000000000000000, 0.0141859500000000 ] - [ -0.0002442700000000, 0.0000000000000000, 0.0008018900000000 ] - [ 0.0003015700000000, 0.0000000000000000, 0.0025851500000000 ] - [ -0.0004440100000000, 0.0000000000000000, 0.0008584900000000 ] - [ -0.0022847000000000, 0.0000000000000000, -0.0000257800000000 ] - [ -0.0008909500000000, 0.0000000000000000, 0.0004222600000000 ] - [ 0.0035304900000000, 0.0011387800000000, -0.0063640800000000 ] - [ 0.0035304900000000, -0.0011387800000000, -0.0063640800000000 ] - [ 0.0007199200000000, -0.0001377600000000, 0.0028003200000000 ] - [ 0.0007199200000000, 0.0001377600000000, 0.0028003200000000 ] - [ -0.0015187500000000, 0.0033690600000000, 0.0015148700000000 ] - [ -0.0015187500000000, -0.0033690600000000, 0.0015148700000000 ] - [ 0.0016023700000000, -0.0016025100000000, 0.0015097300000000 ] - [ 0.0016023700000000, 0.0016025100000000, 0.0015097300000000 ] - [ -0.0268909700000000, 0.0000000000000000, 0.0228360800000000 ] - [ 0.0004792000000000, 0.0000000000000000, 0.0008775700000000 ] - [ 0.0252893100000000, 0.0000000000000000, 0.0249201300000000 ] - [ 0.0002179200000000, 0.0000000000000000, 0.0009691700000000 ] - [ -0.0015405000000000, 0.0000000000000000, -0.0110442100000000 ] - [ 0.0003569100000000, 0.0000000000000000, -0.0018462700000000 ] - [ 0.0015034900000000, 0.0000000000000000, 0.0026243700000000 ] - [ 0.0002210200000000, 0.0000000000000000, 0.0005374700000000 ] - [ -0.0002111800000000, -0.0012823900000000, 0.0006514900000000 ] - [ -0.0002111800000000, 0.0012823900000000, 0.0006514900000000 ] - [ -0.0002363600000000, 0.0006712300000000, 0.0002191700000000 ] - [ -0.0002363600000000, -0.0006712300000000, 0.0002191700000000 ] - [ 0.0000678900000000, -0.0026175800000000, -0.0132400400000000 ] - [ 0.0000678900000000, 0.0026175800000000, -0.0132400400000000 ] - [ -0.0011186000000000, 0.0015538600000000, 0.0043837300000000 ] - [ -0.0011186000000000, -0.0015538600000000, 0.0043837300000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0002657700000000, -0.0004942700000000, -0.0003959400000000 ] - [ -0.0053215900000000, 0.0076282800000000, -0.0077811800000000 ] - [ 0.0001543000000000, 0.0004432200000000, -0.0003406200000000 ] - [ 0.0056820400000000, -0.0082880900000000, -0.0101638500000000 ] - [ -0.0000764100000000, 0.0001510500000000, 0.0008649900000000 ] - [ 0.0003232400000000, -0.0001947600000000, 0.0019313500000000 ] - [ 0.0000680200000000, -0.0000194600000000, -0.0005894100000000 ] - [ 0.0000592700000000, 0.0000923400000000, -0.0010880000000000 ] - [ -0.0053215900000000, -0.0076282800000000, -0.0077811800000000 ] - [ -0.0002657700000000, 0.0004942700000000, -0.0003959400000000 ] - [ 0.0056820400000000, 0.0082880900000000, -0.0101638500000000 ] - [ 0.0001543000000000, -0.0004432200000000, -0.0003406200000000 ] - [ 0.0003232400000000, 0.0001947600000000, 0.0019313500000000 ] - [ -0.0000764100000000, -0.0001510500000000, 0.0008649900000000 ] - [ 0.0000592700000000, -0.0000923400000000, -0.0010880000000000 ] - [ 0.0000680200000000, 0.0000194600000000, -0.0005894100000000 ] - [ -0.0010865300000000, -0.0016618700000000, 0.0004297300000000 ] - [ 0.0001946400000000, 0.0001688200000000, -0.0004327400000000 ] - [ -0.0000091500000000, -0.0001159500000000, 0.0003106600000000 ] - [ 0.0000708700000000, -0.0005068100000000, 0.0001856000000000 ] - [ -0.0051022800000000, 0.0083084300000000, -0.0025931800000000 ] - [ -0.0001082600000000, -0.0014885200000000, -0.0002408000000000 ] - [ 0.0004011600000000, -0.0015469000000000, 0.0026836100000000 ] - [ -0.0002856500000000, 0.0008327700000000, 0.0008734100000000 ] - [ -0.0284939400000000, 0.0425976200000000, -0.0544129900000000 ] - [ -0.0005088600000000, 0.0012545100000000, -0.0008089900000000 ] - [ 0.0004443200000000, 0.0028413700000000, 0.0094205500000000 ] - [ 0.0003159100000000, -0.0006093400000000, 0.0007938200000000 ] - [ -0.0010865300000000, 0.0016618700000000, 0.0004297300000000 ] - [ 0.0001946400000000, -0.0001688200000000, -0.0004327400000000 ] - [ -0.0000091500000000, 0.0001159500000000, 0.0003106600000000 ] - [ 0.0000708700000000, 0.0005068100000000, 0.0001856000000000 ] - [ 0.0003264600000000, 0.0003088200000000, -0.0006886000000000 ] - [ 0.0032898800000000, 0.0000361000000000, -0.0043163600000000 ] - [ -0.0000314300000000, -0.0004621400000000, 0.0004686000000000 ] - [ -0.0003249000000000, -0.0002087400000000, 0.0016325900000000 ] - [ -0.0005942900000000, -0.0025839800000000, -0.0018426500000000 ] - [ -0.0005942900000000, 0.0025839800000000, -0.0018426500000000 ] - [ 0.0012442400000000, 0.0007750300000000, 0.0010281100000000 ] - [ 0.0012442400000000, -0.0007750300000000, 0.0010281100000000 ] - [ 0.0032898800000000, -0.0000361000000000, -0.0043163600000000 ] - [ 0.0003264600000000, -0.0003088200000000, -0.0006886000000000 ] - [ -0.0003249000000000, 0.0002087400000000, 0.0016325900000000 ] - [ -0.0000314300000000, 0.0004621400000000, 0.0004686000000000 ] - [ -0.0001082600000000, 0.0014885200000000, -0.0002408000000000 ] - [ -0.0051022800000000, -0.0083084300000000, -0.0025931800000000 ] - [ -0.0002856500000000, -0.0008327700000000, 0.0008734100000000 ] - [ 0.0004011600000000, 0.0015469000000000, 0.0026836100000000 ] - [ 0.0034130600000000, 0.0000000000000000, -0.2254142700000000 ] - [ -0.0006696900000000, 0.0000000000000000, -0.0006309800000000 ] - [ -0.0008890000000000, 0.0000000000000000, 0.0118751400000000 ] - [ -0.0008068500000000, 0.0000000000000000, 0.0009760100000000 ] - [ 0.0035340400000000, -0.0015266100000000, 0.0002654700000000 ] - [ 0.0035340400000000, 0.0015266100000000, 0.0002654700000000 ] - [ 0.0001569400000000, 0.0006092200000000, 0.0014724300000000 ] - [ 0.0001569400000000, -0.0006092200000000, 0.0014724300000000 ] - [ 0.0034071900000000, 0.0000000000000000, -0.0002872600000000 ] - [ 0.0002121800000000, 0.0000000000000000, -0.0004176100000000 ] - [ -0.0016118400000000, 0.0000000000000000, 0.0002245900000000 ] - [ -0.0002080900000000, 0.0000000000000000, -0.0000246300000000 ] - [ -0.0010150500000000, 0.0000000000000000, -0.0013589100000000 ] - [ -0.0007304500000000, 0.0000000000000000, -0.0006226100000000 ] - [ -0.0001754700000000, 0.0000000000000000, 0.0013812200000000 ] - [ -0.0004935200000000, 0.0000000000000000, 0.0002552300000000 ] - [ 0.0689897900000000, 0.0000000000000000, -0.0604281100000000 ] - [ -0.0003835000000000, 0.0000000000000000, -0.0003011200000000 ] - [ 0.0024187600000000, 0.0000000000000000, 0.0066274200000000 ] - [ 0.0002183100000000, 0.0000000000000000, 0.0007360200000000 ] - [ -0.0006479000000000, 0.0057009000000000, -0.0051076400000000 ] - [ -0.0006479000000000, -0.0057009000000000, -0.0051076400000000 ] - [ 0.0003068200000000, -0.0004651200000000, 0.0017985100000000 ] - [ 0.0003068200000000, 0.0004651200000000, 0.0017985100000000 ] - [ -0.0015176300000000, 0.0007134100000000, 0.0001121100000000 ] - [ -0.0015176300000000, -0.0007134100000000, 0.0001121100000000 ] - [ 0.0002615000000000, -0.0003651200000000, 0.0010646600000000 ] - [ 0.0002615000000000, 0.0003651200000000, 0.0010646600000000 ] - [ -0.0284939400000000, -0.0425976200000000, -0.0544129900000000 ] - [ -0.0005088600000000, -0.0012545100000000, -0.0008089900000000 ] - [ 0.0004443200000000, -0.0028413700000000, 0.0094205500000000 ] - [ 0.0003159100000000, 0.0006093400000000, 0.0007938200000000 ] - [ -0.0178810500000000, 0.0000000000000000, 0.4355169500000000 ] - [ 0.0005998600000000, 0.0000000000000000, 0.0023883800000000 ] - [ -0.0019193900000000, 0.0000000000000000, -0.0149804700000000 ] - [ -0.0010371000000000, 0.0000000000000000, -0.0017149100000000 ] - [ -0.0015891400000000, 0.0000000000000000, -0.0016784800000000 ] - [ -0.0008430300000000, 0.0000000000000000, 0.0000572900000000 ] - [ 0.0009972000000000, 0.0000000000000000, 0.0009513400000000 ] - [ -0.0003966900000000, 0.0000000000000000, 0.0004954400000000 ] - [ -0.0022302500000000, -0.0011106700000000, 0.0073209800000000 ] - [ -0.0022302500000000, 0.0011106700000000, 0.0073209800000000 ] - [ 0.0005605500000000, 0.0001259500000000, -0.0018779100000000 ] - [ 0.0005605500000000, -0.0001259500000000, -0.0018779100000000 ] - [ 0.0028082200000000, -0.0033834200000000, -0.0024363400000000 ] - [ 0.0028082200000000, 0.0033834200000000, -0.0024363400000000 ] - [ -0.0003227600000000, 0.0016022000000000, -0.0024453600000000 ] - [ -0.0003227600000000, -0.0016022000000000, -0.0024453600000000 ] - [ 0.0274752000000000, 0.0000000000000000, -0.0221796200000000 ] - [ -0.0000300100000000, 0.0000000000000000, -0.0000580900000000 ] - [ -0.0244559300000000, 0.0000000000000000, -0.0239928600000000 ] - [ 0.0002304500000000, 0.0000000000000000, -0.0001630500000000 ] - [ 0.0020109600000000, 0.0000000000000000, 0.0102786000000000 ] - [ 0.0000898800000000, 0.0000000000000000, 0.0010385500000000 ] - [ -0.0010784500000000, 0.0000000000000000, -0.0034438600000000 ] - [ 0.0002232100000000, 0.0000000000000000, -0.0013517900000000 ] - [ -0.0002431200000000, 0.0012849700000000, -0.0014765900000000 ] - [ -0.0002431200000000, -0.0012849700000000, -0.0014765900000000 ] - [ -0.0002180600000000, -0.0006764500000000, -0.0010342400000000 ] - [ -0.0002180600000000, 0.0006764500000000, -0.0010342400000000 ] - [ -0.0005289200000000, 0.0026595700000000, 0.0141091900000000 ] - [ -0.0005289200000000, -0.0026595700000000, 0.0141091900000000 ] - [ 0.0006793900000000, -0.0015653900000000, -0.0035697700000000 ] - [ 0.0006793900000000, 0.0015653900000000, -0.0035697700000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002229600000000, 0.0006247100000000, 0.0000251300000000 ] - [ 0.0079471600000000, -0.0057872200000000, 0.0009855900000000 ] - [ 0.0000880400000000, 0.0004764000000000, 0.0002449900000000 ] - [ 0.0007688600000000, -0.0010739400000000, -0.0001426000000000 ] - [ 0.0001761600000000, -0.0004099500000000, 0.0006563000000000 ] - [ 0.0012139700000000, 0.0018424100000000, 0.0030688700000000 ] - [ 0.0002286100000000, -0.0004695400000000, -0.0005723000000000 ] - [ 0.0012712200000000, 0.0036670800000000, -0.0045003600000000 ] - [ 0.0079471600000000, 0.0057872200000000, 0.0009855900000000 ] - [ 0.0002229600000000, -0.0006247100000000, 0.0000251300000000 ] - [ 0.0007688600000000, 0.0010739400000000, -0.0001426000000000 ] - [ 0.0000880400000000, -0.0004764000000000, 0.0002449900000000 ] - [ 0.0012139700000000, -0.0018424100000000, 0.0030688700000000 ] - [ 0.0001761600000000, 0.0004099500000000, 0.0006563000000000 ] - [ 0.0012712200000000, -0.0036670800000000, -0.0045003600000000 ] - [ 0.0002286100000000, 0.0004695400000000, -0.0005723000000000 ] - [ -0.0012508700000000, 0.0006449700000000, -0.0007396300000000 ] - [ -0.0003940400000000, -0.0002272100000000, -0.0002683400000000 ] - [ -0.0082078000000000, 0.0039796300000000, 0.0017258300000000 ] - [ -0.0007201000000000, -0.0006191200000000, 0.0002545500000000 ] - [ 0.0133737800000000, -0.0108714200000000, 0.0068821100000000 ] - [ 0.0008087000000000, -0.0039049400000000, 0.0000778300000000 ] - [ 0.0031119600000000, -0.0000893600000000, -0.0000799700000000 ] - [ 0.0006993200000000, 0.0001302100000000, 0.0002060800000000 ] - [ 0.0039861400000000, -0.0042396700000000, 0.0039610900000000 ] - [ 0.0007953000000000, 0.0001390700000000, 0.0000998300000000 ] - [ 0.0153977000000000, 0.0043486400000000, 0.0066573500000000 ] - [ 0.0009747300000000, 0.0007517000000000, 0.0006542700000000 ] - [ -0.0012508700000000, -0.0006449700000000, -0.0007396300000000 ] - [ -0.0003940400000000, 0.0002272100000000, -0.0002683400000000 ] - [ -0.0082078000000000, -0.0039796300000000, 0.0017258300000000 ] - [ -0.0007201000000000, 0.0006191200000000, 0.0002545500000000 ] - [ -0.0013120500000000, -0.0008454200000000, -0.0005047400000000 ] - [ -0.0039988400000000, 0.0002601900000000, -0.0007361500000000 ] - [ -0.0011565400000000, -0.0009344300000000, -0.0002216200000000 ] - [ -0.0021994300000000, -0.0000022200000000, -0.0002850400000000 ] - [ -0.0005282500000000, -0.0005650800000000, -0.0000443000000000 ] - [ -0.0005282500000000, 0.0005650800000000, -0.0000443000000000 ] - [ -0.0019701800000000, -0.0007747900000000, 0.0000835000000000 ] - [ -0.0019701800000000, 0.0007747900000000, 0.0000835000000000 ] - [ -0.0039988400000000, -0.0002601900000000, -0.0007361500000000 ] - [ -0.0013120500000000, 0.0008454200000000, -0.0005047400000000 ] - [ -0.0021994300000000, 0.0000022200000000, -0.0002850400000000 ] - [ -0.0011565400000000, 0.0009344300000000, -0.0002216200000000 ] - [ 0.0008087000000000, 0.0039049400000000, 0.0000778300000000 ] - [ 0.0133737800000000, 0.0108714200000000, 0.0068821100000000 ] - [ 0.0006993200000000, -0.0001302100000000, 0.0002060800000000 ] - [ 0.0031119600000000, 0.0000893600000000, -0.0000799700000000 ] - [ 0.0400163900000000, 0.0000000000000000, -0.0117136600000000 ] - [ 0.0003210700000000, 0.0000000000000000, 0.0000131900000000 ] - [ -0.0010390000000000, 0.0000000000000000, -0.0042878700000000 ] - [ -0.0003562900000000, 0.0000000000000000, 0.0000715400000000 ] - [ 0.0009755300000000, 0.0002483900000000, -0.0018081400000000 ] - [ 0.0009755300000000, -0.0002483900000000, -0.0018081400000000 ] - [ 0.0034496200000000, 0.0035440400000000, 0.0034424300000000 ] - [ 0.0034496200000000, -0.0035440400000000, 0.0034424300000000 ] - [ 0.0014292300000000, 0.0000000000000000, -0.0019652900000000 ] - [ 0.0001030800000000, 0.0000000000000000, -0.0006293800000000 ] - [ 0.0502294200000000, 0.0000000000000000, -0.0323600100000000 ] - [ -0.0003098100000000, 0.0000000000000000, 0.0001274100000000 ] - [ -0.0100840800000000, 0.0000000000000000, -0.0066924500000000 ] - [ -0.0014520400000000, 0.0000000000000000, -0.0005744300000000 ] - [ -0.0022144100000000, 0.0000000000000000, 0.0026596600000000 ] - [ -0.0010101300000000, 0.0000000000000000, -0.0000443200000000 ] - [ -0.0051771800000000, 0.0000000000000000, 0.0050202900000000 ] - [ -0.0000236400000000, 0.0000000000000000, 0.0001807600000000 ] - [ -0.0079157200000000, 0.0000000000000000, -0.0022863200000000 ] - [ -0.0002828600000000, 0.0000000000000000, 0.0003811800000000 ] - [ -0.0001040800000000, -0.0032528300000000, 0.0009226400000000 ] - [ -0.0001040800000000, 0.0032528300000000, 0.0009226400000000 ] - [ -0.0022230800000000, -0.0018730700000000, -0.0015684700000000 ] - [ -0.0022230800000000, 0.0018730700000000, -0.0015684700000000 ] - [ -0.0015215900000000, 0.0019908200000000, -0.0000649400000000 ] - [ -0.0015215900000000, -0.0019908200000000, -0.0000649400000000 ] - [ -0.0000114300000000, 0.0003580300000000, 0.0007389300000000 ] - [ -0.0000114300000000, -0.0003580300000000, 0.0007389300000000 ] - [ 0.0039861400000000, 0.0042396700000000, 0.0039610900000000 ] - [ 0.0007953000000000, -0.0001390700000000, 0.0000998300000000 ] - [ 0.0153977000000000, -0.0043486400000000, 0.0066573500000000 ] - [ 0.0009747300000000, -0.0007517000000000, 0.0006542700000000 ] - [ 0.0008589300000000, 0.0000000000000000, -0.0275968600000000 ] - [ -0.0011215000000000, 0.0000000000000000, -0.0002114100000000 ] - [ 0.0182572500000000, 0.0000000000000000, 0.0242615300000000 ] - [ -0.0004017300000000, 0.0000000000000000, -0.0004624500000000 ] - [ -0.0002819300000000, 0.0000000000000000, -0.0008263000000000 ] - [ -0.0002763200000000, 0.0000000000000000, 0.0004650800000000 ] - [ 0.0349479900000000, 0.0000000000000000, 0.0021565400000000 ] - [ 0.0003825600000000, 0.0000000000000000, 0.0003289800000000 ] - [ 0.0037089600000000, 0.0016996900000000, 0.0004769400000000 ] - [ 0.0037089600000000, -0.0016996900000000, 0.0004769400000000 ] - [ 0.0038877200000000, 0.0011040700000000, 0.0004522100000000 ] - [ 0.0038877200000000, -0.0011040700000000, 0.0004522100000000 ] - [ 0.0037005100000000, -0.0131739700000000, -0.0007378300000000 ] - [ 0.0037005100000000, 0.0131739700000000, -0.0007378300000000 ] - [ -0.0008986800000000, 0.0006631600000000, 0.0004385000000000 ] - [ -0.0008986800000000, -0.0006631600000000, 0.0004385000000000 ] - [ -0.1889161800000000, 0.0000000000000000, 0.0017798400000000 ] - [ -0.0027999800000000, 0.0000000000000000, -0.0015424600000000 ] - [ -0.0063598900000000, 0.0000000000000000, 0.0002884300000000 ] - [ -0.0009536600000000, 0.0000000000000000, 0.0005519800000000 ] - [ 0.0102309300000000, 0.0000000000000000, 0.0026068100000000 ] - [ 0.0015649600000000, 0.0000000000000000, -0.0002322700000000 ] - [ 0.0087455100000000, 0.0000000000000000, -0.0021532800000000 ] - [ 0.0017263900000000, 0.0000000000000000, -0.0012246300000000 ] - [ 0.0019892000000000, -0.0003553600000000, -0.0001609300000000 ] - [ 0.0019892000000000, 0.0003553600000000, -0.0001609300000000 ] - [ 0.0044827000000000, -0.0022455400000000, 0.0005696400000000 ] - [ 0.0044827000000000, 0.0022455400000000, 0.0005696400000000 ] - [ -0.0078285600000000, 0.0014627200000000, 0.0042053400000000 ] - [ -0.0078285600000000, -0.0014627200000000, 0.0042053400000000 ] - [ -0.0078520100000000, 0.0067612500000000, 0.0025605400000000 ] - [ -0.0078520100000000, -0.0067612500000000, 0.0025605400000000 ]- atom: 97 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002204700000000, -0.0006277500000000, -0.0000273700000000 ] - [ -0.0080285400000000, 0.0058547500000000, -0.0009950100000000 ] - [ -0.0000860600000000, -0.0004769100000000, -0.0002436500000000 ] - [ -0.0007676300000000, 0.0010746100000000, 0.0001455800000000 ] - [ -0.0001801400000000, 0.0004100800000000, -0.0006574900000000 ] - [ -0.0012258700000000, -0.0018216000000000, -0.0030553100000000 ] - [ -0.0002288200000000, 0.0004677300000000, 0.0005720300000000 ] - [ -0.0012640900000000, -0.0036585300000000, 0.0044839500000000 ] - [ -0.0080285400000000, -0.0058547500000000, -0.0009950100000000 ] - [ -0.0002204700000000, 0.0006277500000000, -0.0000273700000000 ] - [ -0.0007676300000000, -0.0010746100000000, 0.0001455800000000 ] - [ -0.0000860600000000, 0.0004769100000000, -0.0002436500000000 ] - [ -0.0012258700000000, 0.0018216000000000, -0.0030553100000000 ] - [ -0.0001801400000000, -0.0004100800000000, -0.0006574900000000 ] - [ -0.0012640900000000, 0.0036585300000000, 0.0044839500000000 ] - [ -0.0002288200000000, -0.0004677300000000, 0.0005720300000000 ] - [ 0.0015316600000000, -0.0011575600000000, 0.0004153500000000 ] - [ 0.0006755600000000, -0.0002963700000000, -0.0000484000000000 ] - [ 0.0084871600000000, -0.0044981100000000, -0.0020246900000000 ] - [ 0.0009985400000000, 0.0001019600000000, -0.0005690000000000 ] - [ -0.0137537000000000, 0.0112295800000000, -0.0064736300000000 ] - [ -0.0010851000000000, 0.0044465600000000, 0.0002319400000000 ] - [ -0.0033808200000000, 0.0006046900000000, 0.0003884100000000 ] - [ -0.0009715100000000, 0.0003802500000000, 0.0001050400000000 ] - [ -0.0037225900000000, 0.0037366500000000, -0.0036666800000000 ] - [ -0.0005177700000000, -0.0006603300000000, 0.0002168700000000 ] - [ -0.0153465800000000, -0.0052508100000000, -0.0067672700000000 ] - [ -0.0007040800000000, -0.0012632100000000, -0.0003412900000000 ] - [ 0.0015316600000000, 0.0011575600000000, 0.0004153500000000 ] - [ 0.0006755600000000, 0.0002963700000000, -0.0000484000000000 ] - [ 0.0084871600000000, 0.0044981100000000, -0.0020246900000000 ] - [ 0.0009985400000000, -0.0001019600000000, -0.0005690000000000 ] - [ 0.0010382400000000, 0.0003376500000000, 0.0001891800000000 ] - [ 0.0037185200000000, -0.0007882700000000, 0.0004180900000000 ] - [ 0.0008784300000000, 0.0004244700000000, -0.0000904000000000 ] - [ 0.0019204800000000, -0.0005186500000000, -0.0000226000000000 ] - [ 0.0017979100000000, 0.0005679000000000, -0.0003966600000000 ] - [ 0.0017979100000000, -0.0005679000000000, -0.0003966600000000 ] - [ 0.0032378500000000, 0.0007803200000000, -0.0005200900000000 ] - [ 0.0032378500000000, -0.0007803200000000, -0.0005200900000000 ] - [ 0.0037185200000000, 0.0007882700000000, 0.0004180900000000 ] - [ 0.0010382400000000, -0.0003376500000000, 0.0001891800000000 ] - [ 0.0019204800000000, 0.0005186500000000, -0.0000226000000000 ] - [ 0.0008784300000000, -0.0004244700000000, -0.0000904000000000 ] - [ -0.0010851000000000, -0.0044465600000000, 0.0002319400000000 ] - [ -0.0137537000000000, -0.0112295800000000, -0.0064736300000000 ] - [ -0.0009715100000000, -0.0003802500000000, 0.0001050400000000 ] - [ -0.0033808200000000, -0.0006046900000000, 0.0003884100000000 ] - [ -0.0436216300000000, 0.0000000000000000, 0.0136556500000000 ] - [ -0.0015999500000000, 0.0000000000000000, 0.0004202700000000 ] - [ -0.0002395400000000, 0.0000000000000000, 0.0047185800000000 ] - [ -0.0009153300000000, 0.0000000000000000, 0.0003635800000000 ] - [ 0.0003025600000000, -0.0002500000000000, 0.0022643300000000 ] - [ 0.0003025600000000, 0.0002500000000000, 0.0022643300000000 ] - [ -0.0021604200000000, -0.0035324800000000, -0.0030169600000000 ] - [ -0.0021604200000000, 0.0035324800000000, -0.0030169600000000 ] - [ -0.0013260200000000, 0.0000000000000000, 0.0013404700000000 ] - [ -0.0000064100000000, 0.0000000000000000, 0.0000108200000000 ] - [ -0.0473051000000000, 0.0000000000000000, 0.0297672900000000 ] - [ 0.0004193800000000, 0.0000000000000000, -0.0007538100000000 ] - [ 0.0087371800000000, 0.0000000000000000, 0.0062226200000000 ] - [ 0.0001852200000000, 0.0000000000000000, 0.0001356800000000 ] - [ 0.0009459500000000, 0.0000000000000000, -0.0030942900000000 ] - [ -0.0002568300000000, 0.0000000000000000, -0.0003877800000000 ] - [ 0.0052612700000000, 0.0000000000000000, -0.0043875600000000 ] - [ 0.0001149100000000, 0.0000000000000000, 0.0004427500000000 ] - [ 0.0080274500000000, 0.0000000000000000, 0.0029535400000000 ] - [ 0.0003792700000000, 0.0000000000000000, 0.0002450200000000 ] - [ -0.0000023900000000, 0.0032736000000000, -0.0015567200000000 ] - [ -0.0000023900000000, -0.0032736000000000, -0.0015567200000000 ] - [ 0.0021081400000000, 0.0018676200000000, 0.0009397400000000 ] - [ 0.0021081400000000, -0.0018676200000000, 0.0009397400000000 ] - [ 0.0014541600000000, -0.0019845500000000, 0.0006840000000000 ] - [ 0.0014541600000000, 0.0019845500000000, 0.0006840000000000 ] - [ -0.0000852600000000, -0.0003546400000000, -0.0001154700000000 ] - [ -0.0000852600000000, 0.0003546400000000, -0.0001154700000000 ] - [ -0.0037225900000000, -0.0037366500000000, -0.0036666800000000 ] - [ -0.0005177700000000, 0.0006603300000000, 0.0002168700000000 ] - [ -0.0153465800000000, 0.0052508100000000, -0.0067672700000000 ] - [ -0.0007040800000000, 0.0012632100000000, -0.0003412900000000 ] - [ -0.0021885700000000, 0.0000000000000000, 0.0267693800000000 ] - [ -0.0001564800000000, 0.0000000000000000, -0.0007178000000000 ] - [ -0.0195697000000000, 0.0000000000000000, -0.0254825800000000 ] - [ -0.0008764000000000, 0.0000000000000000, -0.0004463200000000 ] - [ -0.0010079700000000, 0.0000000000000000, 0.0017540100000000 ] - [ -0.0010120100000000, 0.0000000000000000, 0.0004600100000000 ] - [ -0.0359205400000000, 0.0000000000000000, -0.0013947800000000 ] - [ -0.0016731800000000, 0.0000000000000000, 0.0005901700000000 ] - [ -0.0024308000000000, -0.0017116200000000, 0.0004478900000000 ] - [ -0.0024308000000000, 0.0017116200000000, 0.0004478900000000 ] - [ -0.0025883200000000, -0.0011113200000000, 0.0004675000000000 ] - [ -0.0025883200000000, 0.0011113200000000, 0.0004675000000000 ] - [ -0.0024882500000000, 0.0131569500000000, -0.0001423300000000 ] - [ -0.0024882500000000, -0.0131569500000000, -0.0001423300000000 ] - [ 0.0021769300000000, -0.0006678600000000, -0.0013613400000000 ] - [ 0.0021769300000000, 0.0006678600000000, -0.0013613400000000 ] - [ 0.1895345000000000, 0.0000000000000000, 0.0005078500000000 ] - [ 0.0032521700000000, 0.0000000000000000, 0.0023626100000000 ] - [ 0.0068110400000000, 0.0000000000000000, 0.0005350500000000 ] - [ 0.0014031700000000, 0.0000000000000000, 0.0002619800000000 ] - [ -0.0097476500000000, 0.0000000000000000, -0.0033931800000000 ] - [ -0.0011211900000000, 0.0000000000000000, -0.0005776600000000 ] - [ -0.0083069500000000, 0.0000000000000000, 0.0013200300000000 ] - [ -0.0012808700000000, 0.0000000000000000, 0.0004099700000000 ] - [ -0.0024400700000000, 0.0003469500000000, -0.0006516300000000 ] - [ -0.0024400700000000, -0.0003469500000000, -0.0006516300000000 ] - [ -0.0049328900000000, 0.0022278700000000, -0.0013847800000000 ] - [ -0.0049328900000000, -0.0022278700000000, -0.0013847800000000 ] - [ 0.0074196300000000, -0.0014527000000000, -0.0034172400000000 ] - [ 0.0074196300000000, 0.0014527000000000, -0.0034172400000000 ] - [ 0.0073967900000000, -0.0067426400000000, -0.0017296600000000 ] - [ 0.0073967900000000, 0.0067426400000000, -0.0017296600000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004441600000000, 0.0012277400000000, 0.0001860200000000 ] - [ -0.0055594300000000, -0.0006657300000000, 0.0009962300000000 ] - [ 0.0001710600000000, 0.0007850700000000, 0.0001367600000000 ] - [ -0.0003484200000000, -0.0007726900000000, -0.0000434200000000 ] - [ -0.0007777800000000, 0.0016542100000000, -0.0008155500000000 ] - [ 0.0037785500000000, -0.0017263600000000, 0.0031046800000000 ] - [ -0.0008694300000000, 0.0017919800000000, 0.0006819700000000 ] - [ 0.0017942400000000, -0.0016874400000000, -0.0009847500000000 ] - [ 0.0055386900000000, -0.0006398200000000, -0.0009900400000000 ] - [ -0.0004486500000000, 0.0012290900000000, -0.0001870200000000 ] - [ 0.0003476500000000, -0.0007698000000000, 0.0000413500000000 ] - [ -0.0001722500000000, 0.0007826400000000, -0.0001350300000000 ] - [ -0.0037701900000000, -0.0017183800000000, -0.0030979200000000 ] - [ 0.0007786900000000, 0.0016542200000000, 0.0008191000000000 ] - [ -0.0017890800000000, -0.0016625900000000, 0.0009875200000000 ] - [ 0.0008763600000000, 0.0017992700000000, -0.0006891300000000 ] - [ 0.0001955500000000, 0.0012701800000000, 0.0000379500000000 ] - [ 0.0001608500000000, -0.0017502400000000, -0.0002663000000000 ] - [ -0.0003856800000000, 0.0024920500000000, -0.0005803200000000 ] - [ -0.0000513900000000, -0.0027117500000000, 0.0003746200000000 ] - [ -0.0132308300000000, 0.0356425200000000, -0.0218332200000000 ] - [ 0.0001982900000000, -0.0095427500000000, 0.0001302100000000 ] - [ 0.0007638100000000, 0.0015496000000000, -0.0019354600000000 ] - [ 0.0001220200000000, -0.0017421600000000, 0.0007694700000000 ] - [ -0.0022732800000000, 0.0038457400000000, 0.0023551100000000 ] - [ 0.0009500400000000, -0.0028804200000000, -0.0004122700000000 ] - [ 0.0035959500000000, 0.0221252000000000, 0.0045402100000000 ] - [ 0.0015478400000000, -0.0045080500000000, 0.0006805300000000 ] - [ 0.0000759400000000, 0.0017951200000000, -0.0003533500000000 ] - [ 0.0001102900000000, -0.0012352400000000, -0.0000485700000000 ] - [ 0.0006844500000000, 0.0030312300000000, 0.0002604600000000 ] - [ 0.0003192900000000, -0.0021969600000000, -0.0006923200000000 ] - [ -0.0006608100000000, -0.0017496300000000, 0.0001431500000000 ] - [ 0.0003218400000000, 0.0012534800000000, -0.0005239600000000 ] - [ -0.0006328400000000, -0.0012251500000000, -0.0002195800000000 ] - [ 0.0003267600000000, 0.0007134300000000, -0.0001996200000000 ] - [ -0.0002816700000000, 0.0000155600000000, 0.0005271100000000 ] - [ 0.0015576600000000, 0.0000205200000000, -0.0009668300000000 ] - [ -0.0009214800000000, -0.0003728200000000, -0.0003450900000000 ] - [ 0.0022004100000000, -0.0003676100000000, -0.0000936400000000 ] - [ -0.0005933600000000, 0.0017563300000000, 0.0002092700000000 ] - [ 0.0003907100000000, -0.0012281000000000, -0.0004600200000000 ] - [ -0.0005967300000000, 0.0012194800000000, -0.0001170500000000 ] - [ 0.0003597000000000, -0.0007088100000000, -0.0000951400000000 ] - [ -0.0004814800000000, -0.0100708800000000, 0.0001671300000000 ] - [ 0.0138930700000000, 0.0370652300000000, 0.0236303500000000 ] - [ -0.0003971000000000, -0.0022587900000000, -0.0004435600000000 ] - [ -0.0010371200000000, 0.0010442700000000, 0.0022599000000000 ] - [ -0.0005374400000000, 0.0081277900000000, 0.0001619600000000 ] - [ -0.0006373500000000, -0.0021455500000000, 0.0002155700000000 ] - [ -0.0006354800000000, 0.0056075400000000, 0.0002113900000000 ] - [ -0.0006358200000000, -0.0015693300000000, 0.0002193200000000 ] - [ 0.0020064100000000, -0.0012479600000000, 0.0040152900000000 ] - [ -0.0007304900000000, -0.0012451400000000, -0.0035764400000000 ] - [ 0.0038676400000000, -0.0047248200000000, -0.0043748900000000 ] - [ -0.0026253100000000, -0.0047579600000000, 0.0048384300000000 ] - [ 0.0000508500000000, 0.0026021400000000, -0.0003145200000000 ] - [ 0.0000513000000000, -0.0018055500000000, -0.0003117500000000 ] - [ -0.0000961700000000, 0.0075200900000000, -0.0002202600000000 ] - [ 0.0000479400000000, -0.0032354800000000, -0.0003133300000000 ] - [ -0.0006262000000000, 0.0030748900000000, -0.0002053900000000 ] - [ -0.0006385600000000, -0.0020495100000000, -0.0002187400000000 ] - [ -0.0006353900000000, 0.0010912100000000, -0.0002225600000000 ] - [ -0.0006381600000000, -0.0011258400000000, -0.0002195000000000 ] - [ 0.0000426400000000, 0.0011110300000000, 0.0003240600000000 ] - [ 0.0000519600000000, -0.0011791100000000, 0.0003143100000000 ] - [ 0.0000512000000000, 0.0056080000000000, 0.0003104100000000 ] - [ 0.0000527500000000, -0.0013809400000000, 0.0003129600000000 ] - [ -0.0043238100000000, -0.0011674200000000, 0.0016236000000000 ] - [ 0.0042494700000000, -0.0011667400000000, -0.0022667300000000 ] - [ -0.0022183700000000, -0.0013372500000000, -0.0018559800000000 ] - [ 0.0021108600000000, -0.0013275400000000, 0.0012265200000000 ] - [ 0.0074142400000000, -0.0026382700000000, 0.0002133600000000 ] - [ -0.0075270800000000, -0.0026387700000000, 0.0004032200000000 ] - [ 0.0014987800000000, -0.0000693800000000, 0.0002243800000000 ] - [ -0.0016034500000000, -0.0000645000000000, 0.0004029600000000 ] - [ 0.0025580400000000, 0.0043832000000000, -0.0020256700000000 ] - [ -0.0006765300000000, -0.0023633600000000, 0.0007272600000000 ] - [ -0.0037764800000000, 0.0230837700000000, -0.0047927500000000 ] - [ -0.0012642100000000, -0.0039841100000000, -0.0003545900000000 ] - [ -0.0006329600000000, -0.0071841000000000, -0.0005192300000000 ] - [ -0.0006433100000000, 0.0039691200000000, -0.0004550000000000 ] - [ -0.0006065300000000, -0.0327678200000000, -0.0004155200000000 ] - [ -0.0006479000000000, 0.0047086000000000, -0.0004628800000000 ] - [ -0.0006396200000000, -0.0023532300000000, 0.0004603400000000 ] - [ -0.0006395900000000, 0.0022786200000000, 0.0004588700000000 ] - [ -0.0006971600000000, -0.0054596200000000, 0.0004497900000000 ] - [ -0.0006353700000000, 0.0041336200000000, 0.0004624800000000 ] - [ 0.0036049000000000, -0.0003022000000000, -0.0008203400000000 ] - [ -0.0023416800000000, -0.0003194300000000, 0.0017462600000000 ] - [ 0.0033982900000000, 0.0004893800000000, 0.0011323700000000 ] - [ -0.0021126500000000, 0.0004811100000000, -0.0002154200000000 ] - [ -0.0156826500000000, 0.0240668800000000, 0.0022333900000000 ] - [ 0.0171166200000000, 0.0242535600000000, -0.0030430800000000 ] - [ -0.0001674900000000, 0.0006414100000000, -0.0020229800000000 ] - [ 0.0014531900000000, 0.0006334000000000, 0.0010979600000000 ] - [ -0.0003178800000000, -0.1506470300000000, -0.0006563600000000 ] - [ 0.0002219700000000, 0.0090140400000000, 0.0004084000000000 ] - [ 0.0002211700000000, -0.0060796700000000, 0.0004047600000000 ] - [ 0.0002232000000000, 0.0041822900000000, 0.0004072800000000 ] - [ 0.0002271500000000, -0.0025826500000000, -0.0004093500000000 ] - [ 0.0002238300000000, 0.0027692600000000, -0.0004055200000000 ] - [ 0.0002188300000000, -0.0020597200000000, -0.0004035800000000 ] - [ 0.0002244200000000, 0.0024125000000000, -0.0004088500000000 ] - [ -0.0005743700000000, 0.0000141700000000, -0.0001659600000000 ] - [ 0.0001283100000000, 0.0000061900000000, -0.0006486400000000 ] - [ -0.0024558400000000, -0.0002779100000000, 0.0011705900000000 ] - [ 0.0020177200000000, -0.0002958100000000, -0.0019899200000000 ] - [ 0.0065283700000000, 0.0089169300000000, -0.0111567200000000 ] - [ -0.0069752200000000, 0.0089417900000000, 0.0120385400000000 ] - [ 0.0012126400000000, 0.0089226800000000, 0.0085162600000000 ] - [ -0.0017030600000000, 0.0089365300000000, -0.0077697800000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000766300000000, 0.0001519800000000, -0.0012218200000000 ] - [ 0.0005077800000000, 0.0014581000000000, -0.0061648100000000 ] - [ 0.0000263000000000, 0.0002788100000000, 0.0009782700000000 ] - [ -0.0000416300000000, -0.0000797700000000, 0.0023890900000000 ] - [ 0.0004710200000000, -0.0003161300000000, 0.0004616700000000 ] - [ 0.0033171700000000, 0.0008399200000000, 0.0020131000000000 ] - [ -0.0001087000000000, 0.0003315900000000, 0.0000341500000000 ] - [ -0.0020189100000000, -0.0021533700000000, 0.0022540700000000 ] - [ 0.0005077800000000, -0.0014581000000000, -0.0061648100000000 ] - [ -0.0000766300000000, -0.0001519800000000, -0.0012218200000000 ] - [ -0.0000416300000000, 0.0000797700000000, 0.0023890900000000 ] - [ 0.0000263000000000, -0.0002788100000000, 0.0009782700000000 ] - [ 0.0033171700000000, -0.0008399200000000, 0.0020131000000000 ] - [ 0.0004710200000000, 0.0003161300000000, 0.0004616700000000 ] - [ -0.0020189100000000, 0.0021533700000000, 0.0022540700000000 ] - [ -0.0001087000000000, -0.0003315900000000, 0.0000341500000000 ] - [ -0.0000429400000000, -0.0001754200000000, -0.0009516100000000 ] - [ 0.0000691500000000, -0.0002057600000000, -0.0006798000000000 ] - [ 0.0037643800000000, -0.0033683900000000, 0.0006094100000000 ] - [ -0.0002929800000000, 0.0000108400000000, 0.0005834900000000 ] - [ 0.0068367600000000, -0.0196954600000000, 0.0249437700000000 ] - [ -0.0002857800000000, -0.0054586300000000, 0.0014591900000000 ] - [ 0.0015988500000000, -0.0012589200000000, -0.0042333100000000 ] - [ 0.0003510000000000, 0.0010758400000000, -0.0008408800000000 ] - [ 0.0007792800000000, 0.0009912500000000, -0.0058810500000000 ] - [ 0.0003748300000000, -0.0009302700000000, -0.0007500000000000 ] - [ 0.0060801500000000, 0.0056699700000000, 0.0140251700000000 ] - [ 0.0003306900000000, 0.0014563700000000, 0.0011239300000000 ] - [ -0.0000429400000000, 0.0001754200000000, -0.0009516100000000 ] - [ 0.0000691500000000, 0.0002057600000000, -0.0006798000000000 ] - [ 0.0037643800000000, 0.0033683900000000, 0.0006094100000000 ] - [ -0.0002929800000000, -0.0000108400000000, 0.0005834900000000 ] - [ 0.0002665600000000, 0.0001778400000000, 0.0002082900000000 ] - [ 0.0012819700000000, -0.0009426200000000, 0.0007740100000000 ] - [ -0.0009060100000000, -0.0009849300000000, -0.0006338300000000 ] - [ -0.0008168600000000, 0.0005564600000000, -0.0015111300000000 ] - [ 0.0013064100000000, 0.0002880400000000, -0.0015264300000000 ] - [ 0.0013064100000000, -0.0002880400000000, -0.0015264300000000 ] - [ -0.0006641800000000, -0.0011531400000000, 0.0009236800000000 ] - [ -0.0006641800000000, 0.0011531400000000, 0.0009236800000000 ] - [ 0.0012819700000000, 0.0009426200000000, 0.0007740100000000 ] - [ 0.0002665600000000, -0.0001778400000000, 0.0002082900000000 ] - [ -0.0008168600000000, -0.0005564600000000, -0.0015111300000000 ] - [ -0.0009060100000000, 0.0009849300000000, -0.0006338300000000 ] - [ -0.0002857800000000, 0.0054586300000000, 0.0014591900000000 ] - [ 0.0068367600000000, 0.0196954600000000, 0.0249437700000000 ] - [ 0.0003510000000000, -0.0010758400000000, -0.0008408800000000 ] - [ 0.0015988500000000, 0.0012589200000000, -0.0042333100000000 ] - [ -0.0143475600000000, 0.0000000000000000, 0.0133533800000000 ] - [ -0.0000199800000000, 0.0000000000000000, 0.0007607100000000 ] - [ -0.0014248000000000, 0.0000000000000000, -0.0079492500000000 ] - [ -0.0004623000000000, 0.0000000000000000, -0.0006051000000000 ] - [ -0.0004537000000000, 0.0005382200000000, -0.0032643100000000 ] - [ -0.0004537000000000, -0.0005382200000000, -0.0032643100000000 ] - [ 0.0022603600000000, -0.0023594500000000, 0.0054526500000000 ] - [ 0.0022603600000000, 0.0023594500000000, 0.0054526500000000 ] - [ -0.0017998300000000, 0.0000000000000000, -0.0037776200000000 ] - [ -0.0000710400000000, 0.0000000000000000, -0.0010557600000000 ] - [ -0.0273516200000000, 0.0000000000000000, 0.0283574100000000 ] - [ -0.0005411200000000, 0.0000000000000000, 0.0008628900000000 ] - [ -0.0009701500000000, 0.0000000000000000, 0.0046341700000000 ] - [ -0.0010092900000000, 0.0000000000000000, 0.0001137900000000 ] - [ -0.0006448300000000, 0.0000000000000000, -0.0028245900000000 ] - [ -0.0008704400000000, 0.0000000000000000, -0.0005769400000000 ] - [ 0.0032740000000000, 0.0000000000000000, -0.0031201200000000 ] - [ 0.0003782100000000, 0.0000000000000000, -0.0000830000000000 ] - [ -0.0068563800000000, 0.0000000000000000, 0.0016317000000000 ] - [ -0.0002914900000000, 0.0000000000000000, 0.0005515800000000 ] - [ 0.0024986500000000, 0.0019476100000000, 0.0000421500000000 ] - [ 0.0024986500000000, -0.0019476100000000, 0.0000421500000000 ] - [ -0.0022712500000000, -0.0019404500000000, -0.0027243400000000 ] - [ -0.0022712500000000, 0.0019404500000000, -0.0027243400000000 ] - [ -0.0047519500000000, 0.0013808600000000, 0.0019595600000000 ] - [ -0.0047519500000000, -0.0013808600000000, 0.0019595600000000 ] - [ 0.0001513900000000, -0.0005386800000000, -0.0006580500000000 ] - [ 0.0001513900000000, 0.0005386800000000, -0.0006580500000000 ] - [ 0.0007792800000000, -0.0009912500000000, -0.0058810500000000 ] - [ 0.0003748300000000, 0.0009302700000000, -0.0007500000000000 ] - [ 0.0060801500000000, -0.0056699700000000, 0.0140251700000000 ] - [ 0.0003306900000000, -0.0014563700000000, 0.0011239300000000 ] - [ -0.0130925600000000, 0.0000000000000000, 0.0220651600000000 ] - [ -0.0014131800000000, 0.0000000000000000, 0.0000005300000000 ] - [ 0.0310697800000000, 0.0000000000000000, 0.0239006800000000 ] - [ 0.0000331600000000, 0.0000000000000000, 0.0001087000000000 ] - [ 0.0009619900000000, 0.0000000000000000, 0.0034933700000000 ] - [ -0.0004349500000000, 0.0000000000000000, 0.0014011700000000 ] - [ -0.0102650800000000, 0.0000000000000000, -0.0102162100000000 ] - [ 0.0002211700000000, 0.0000000000000000, -0.0009844300000000 ] - [ -0.0017000900000000, -0.0010023300000000, 0.0015175400000000 ] - [ -0.0017000900000000, 0.0010023300000000, 0.0015175400000000 ] - [ 0.0035665200000000, 0.0019178000000000, 0.0010879900000000 ] - [ 0.0035665200000000, -0.0019178000000000, 0.0010879900000000 ] - [ 0.0076340300000000, -0.0066053300000000, -0.0141210500000000 ] - [ 0.0076340300000000, 0.0066053300000000, -0.0141210500000000 ] - [ -0.0005211300000000, 0.0017032000000000, 0.0035120700000000 ] - [ -0.0005211300000000, -0.0017032000000000, 0.0035120700000000 ] - [ 0.0011357700000000, 0.0000000000000000, -0.1432805100000000 ] - [ -0.0017272600000000, 0.0000000000000000, -0.0038441600000000 ] - [ 0.0000996400000000, 0.0000000000000000, 0.0112292800000000 ] - [ 0.0003662600000000, 0.0000000000000000, 0.0025141800000000 ] - [ -0.0027723300000000, 0.0000000000000000, -0.0005899000000000 ] - [ 0.0000508600000000, 0.0000000000000000, 0.0000692500000000 ] - [ 0.0019570900000000, 0.0000000000000000, 0.0022268600000000 ] - [ 0.0010414900000000, 0.0000000000000000, -0.0007251400000000 ] - [ 0.0000229200000000, 0.0002401800000000, 0.0015609500000000 ] - [ 0.0000229200000000, -0.0002401800000000, 0.0015609500000000 ] - [ 0.0007516600000000, 0.0015824600000000, -0.0041235700000000 ] - [ 0.0007516600000000, -0.0015824600000000, -0.0041235700000000 ] - [ -0.0023607000000000, -0.0081619500000000, 0.0062713400000000 ] - [ -0.0023607000000000, 0.0081619500000000, 0.0062713400000000 ] - [ -0.0040460100000000, 0.0115748500000000, 0.0062794100000000 ] - [ -0.0040460100000000, -0.0115748500000000, 0.0062794100000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000771500000000, -0.0001530300000000, 0.0012219900000000 ] - [ -0.0004907400000000, -0.0014682800000000, 0.0061729300000000 ] - [ -0.0000266900000000, -0.0002799700000000, -0.0009781100000000 ] - [ 0.0000326100000000, 0.0000830800000000, -0.0023885700000000 ] - [ -0.0004710600000000, 0.0003160200000000, -0.0004653300000000 ] - [ -0.0033033200000000, -0.0008221500000000, -0.0020172600000000 ] - [ 0.0001100300000000, -0.0003332000000000, -0.0000328200000000 ] - [ 0.0020413100000000, 0.0021550300000000, -0.0022493900000000 ] - [ -0.0004907400000000, 0.0014682800000000, 0.0061729300000000 ] - [ 0.0000771500000000, 0.0001530300000000, 0.0012219900000000 ] - [ 0.0000326100000000, -0.0000830800000000, -0.0023885700000000 ] - [ -0.0000266900000000, 0.0002799700000000, -0.0009781100000000 ] - [ -0.0033033200000000, 0.0008221500000000, -0.0020172600000000 ] - [ -0.0004710600000000, -0.0003160200000000, -0.0004653300000000 ] - [ 0.0020413100000000, -0.0021550300000000, -0.0022493900000000 ] - [ 0.0001100300000000, 0.0003332000000000, -0.0000328200000000 ] - [ 0.0003117000000000, -0.0003366800000000, 0.0006445400000000 ] - [ 0.0002050500000000, -0.0003064100000000, 0.0003719400000000 ] - [ -0.0034695900000000, 0.0028421100000000, -0.0009214400000000 ] - [ 0.0005706500000000, -0.0005252800000000, -0.0008974500000000 ] - [ -0.0068043000000000, 0.0194078800000000, -0.0243923700000000 ] - [ 0.0000067900000000, 0.0059903300000000, -0.0011534400000000 ] - [ -0.0018837200000000, 0.0018004800000000, 0.0045576600000000 ] - [ -0.0006285600000000, -0.0005711200000000, 0.0011516900000000 ] - [ -0.0004735600000000, -0.0014943400000000, 0.0061863400000000 ] - [ -0.0000938900000000, 0.0004103100000000, 0.0010632500000000 ] - [ -0.0063293700000000, -0.0067801600000000, -0.0142312800000000 ] - [ -0.0000523400000000, -0.0019735800000000, -0.0008150000000000 ] - [ 0.0003117000000000, 0.0003366800000000, 0.0006445400000000 ] - [ 0.0002050500000000, 0.0003064100000000, 0.0003719400000000 ] - [ -0.0034695900000000, -0.0028421100000000, -0.0009214400000000 ] - [ 0.0005706500000000, 0.0005252800000000, -0.0008974500000000 ] - [ -0.0005417400000000, -0.0006921100000000, -0.0005166800000000 ] - [ -0.0015602000000000, 0.0004332900000000, -0.0010810500000000 ] - [ 0.0006284600000000, 0.0004739500000000, 0.0003236700000000 ] - [ 0.0005414000000000, -0.0010714600000000, 0.0011998400000000 ] - [ -0.0000362900000000, -0.0002858100000000, 0.0010885000000000 ] - [ -0.0000362900000000, 0.0002858100000000, 0.0010885000000000 ] - [ 0.0019355100000000, 0.0011517500000000, -0.0013668600000000 ] - [ 0.0019355100000000, -0.0011517500000000, -0.0013668600000000 ] - [ -0.0015602000000000, -0.0004332900000000, -0.0010810500000000 ] - [ -0.0005417400000000, 0.0006921100000000, -0.0005166800000000 ] - [ 0.0005414000000000, 0.0010714600000000, 0.0011998400000000 ] - [ 0.0006284600000000, -0.0004739500000000, 0.0003236700000000 ] - [ 0.0000067900000000, -0.0059903300000000, -0.0011534400000000 ] - [ -0.0068043000000000, -0.0194078800000000, -0.0243923700000000 ] - [ -0.0006285600000000, 0.0005711200000000, 0.0011516900000000 ] - [ -0.0018837200000000, -0.0018004800000000, 0.0045576600000000 ] - [ 0.0124474400000000, 0.0000000000000000, -0.0127342500000000 ] - [ -0.0012511300000000, 0.0000000000000000, -0.0003210400000000 ] - [ 0.0001728000000000, 0.0000000000000000, 0.0083810600000000 ] - [ -0.0008034400000000, 0.0000000000000000, 0.0010411200000000 ] - [ 0.0017215000000000, -0.0005313400000000, 0.0037171800000000 ] - [ 0.0017215000000000, 0.0005313400000000, 0.0037171800000000 ] - [ -0.0009985300000000, 0.0023680300000000, -0.0050317000000000 ] - [ -0.0009985300000000, -0.0023680300000000, -0.0050317000000000 ] - [ 0.0018684100000000, 0.0000000000000000, 0.0031390500000000 ] - [ 0.0001702100000000, 0.0000000000000000, 0.0004393400000000 ] - [ 0.0284518400000000, 0.0000000000000000, -0.0292131400000000 ] - [ 0.0006391200000000, 0.0000000000000000, -0.0014848800000000 ] - [ -0.0003050900000000, 0.0000000000000000, -0.0050592100000000 ] - [ -0.0002573900000000, 0.0000000000000000, -0.0005493600000000 ] - [ -0.0006344300000000, 0.0000000000000000, 0.0023722600000000 ] - [ -0.0003993400000000, 0.0000000000000000, 0.0001341500000000 ] - [ -0.0031766400000000, 0.0000000000000000, 0.0037661600000000 ] - [ -0.0002842600000000, 0.0000000000000000, 0.0007007000000000 ] - [ 0.0069705600000000, 0.0000000000000000, -0.0010189400000000 ] - [ 0.0003870100000000, 0.0000000000000000, 0.0000659300000000 ] - [ -0.0025958900000000, -0.0019476600000000, -0.0006553700000000 ] - [ -0.0025958900000000, 0.0019476600000000, -0.0006553700000000 ] - [ 0.0021711800000000, 0.0019397600000000, 0.0020954900000000 ] - [ 0.0021711800000000, -0.0019397600000000, 0.0020954900000000 ] - [ 0.0046651200000000, -0.0013849700000000, -0.0013423900000000 ] - [ 0.0046651200000000, 0.0013849700000000, -0.0013423900000000 ] - [ -0.0002543000000000, 0.0005423500000000, 0.0012749800000000 ] - [ -0.0002543000000000, -0.0005423500000000, 0.0012749800000000 ] - [ -0.0004735600000000, 0.0014943400000000, 0.0061863400000000 ] - [ -0.0000938900000000, -0.0004103100000000, 0.0010632500000000 ] - [ -0.0063293700000000, 0.0067801600000000, -0.0142312800000000 ] - [ -0.0000523400000000, 0.0019735800000000, -0.0008150000000000 ] - [ 0.0116000400000000, 0.0000000000000000, -0.0229546400000000 ] - [ 0.0001242700000000, 0.0000000000000000, -0.0009363300000000 ] - [ -0.0327404500000000, 0.0000000000000000, -0.0250167000000000 ] - [ -0.0013222500000000, 0.0000000000000000, -0.0010277300000000 ] - [ -0.0022182600000000, 0.0000000000000000, -0.0025658500000000 ] - [ -0.0008500000000000, 0.0000000000000000, -0.0004798700000000 ] - [ 0.0088958600000000, 0.0000000000000000, 0.0111115700000000 ] - [ -0.0015067800000000, 0.0000000000000000, 0.0019069700000000 ] - [ 0.0029825400000000, 0.0010039200000000, -0.0006025500000000 ] - [ 0.0029825400000000, -0.0010039200000000, -0.0006025500000000 ] - [ -0.0022784700000000, -0.0019185800000000, -0.0001604800000000 ] - [ -0.0022784700000000, 0.0019185800000000, -0.0001604800000000 ] - [ -0.0063775300000000, 0.0066645500000000, 0.0132218100000000 ] - [ -0.0063775300000000, -0.0066645500000000, 0.0132218100000000 ] - [ 0.0018221000000000, -0.0017259700000000, -0.0044423700000000 ] - [ 0.0018221000000000, 0.0017259700000000, -0.0044423700000000 ] - [ -0.0000692500000000, 0.0000000000000000, 0.1449284700000000 ] - [ 0.0021798600000000, 0.0000000000000000, 0.0046674100000000 ] - [ 0.0003498700000000, 0.0000000000000000, -0.0104086400000000 ] - [ 0.0000796800000000, 0.0000000000000000, -0.0017008800000000 ] - [ 0.0032306600000000, 0.0000000000000000, -0.0002349000000000 ] - [ 0.0003983600000000, 0.0000000000000000, -0.0008899600000000 ] - [ -0.0015160000000000, 0.0000000000000000, -0.0030346700000000 ] - [ -0.0005936200000000, 0.0000000000000000, -0.0000884400000000 ] - [ -0.0004690000000000, -0.0002427600000000, -0.0023788300000000 ] - [ -0.0004690000000000, 0.0002427600000000, -0.0023788300000000 ] - [ -0.0012044100000000, -0.0015781200000000, 0.0033067300000000 ] - [ -0.0012044100000000, 0.0015781200000000, 0.0033067300000000 ] - [ 0.0019263700000000, 0.0081234300000000, -0.0054768500000000 ] - [ 0.0019263700000000, -0.0081234300000000, -0.0054768500000000 ] - [ 0.0035752000000000, -0.0116195900000000, -0.0054683200000000 ] - [ 0.0035752000000000, 0.0116195900000000, -0.0054683200000000 ]