# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a22b910c-b9eb-4b26-b8ac-14e91eb5002e/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 Hg2IO / C2/c (15) / materials id 28136](https://mdr.nims.go.jp/datasets/96350744-662c-4ebd-b556-d920d0396a6c) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.893424810000001, -3.511935365000000, -0.034892000000000 ] # a - [ 8.893424810000001, 3.511935365000000, -0.034892000000000 ] # b - [ -1.315492650000000, 0.000000000000000, 6.511688420000000 ] # c points: - symbol: Hg # 1 coordinates: [ 0.091881940000000, 0.760718580000000, 0.721393180000000 ] mass: 200.590000 - symbol: Hg # 2 coordinates: [ 0.239281420000000, 0.908118060000000, 0.778606820000000 ] mass: 200.590000 - symbol: Hg # 3 coordinates: [ 0.908118060000000, 0.239281420000000, 0.278606820000000 ] mass: 200.590000 - symbol: Hg # 4 coordinates: [ 0.760718580000000, 0.091881940000000, 0.221393180000000 ] mass: 200.590000 - symbol: Hg # 5 coordinates: [ 0.150862740000000, 0.343095660000000, 0.720544290000000 ] mass: 200.590000 - symbol: Hg # 6 coordinates: [ 0.656904340000000, 0.849137260000000, 0.779455710000000 ] mass: 200.590000 - symbol: Hg # 7 coordinates: [ 0.849137260000000, 0.656904340000000, 0.279455710000000 ] mass: 200.590000 - symbol: Hg # 8 coordinates: [ 0.343095660000000, 0.150862740000000, 0.220544290000000 ] mass: 200.590000 - symbol: I # 9 coordinates: [ 0.782805010000000, 0.443782790000000, 0.812821000000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.556217210000000, 0.217194990000000, 0.687179000000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.217194990000000, 0.556217210000000, 0.187179000000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.443782790000000, 0.782805010000000, 0.312821000000000 ] mass: 126.904470 - symbol: O # 13 coordinates: [ 0.949031570000000, 0.657877250000000, 0.660867720000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.342122750000000, 0.050968430000000, 0.839132280000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.050968430000000, 0.342122750000000, 0.339132280000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.657877250000000, 0.949031570000000, 0.160867720000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.056265906872586, -0.142371640714977, 0.011366850218007 ] # a* - [ 0.056265906872586, 0.142371640714977, 0.011366850218007 ] # b* - [ 0.000602986474773, 0.000000000000000, 0.153691816887580 ] # c*unit_cell: lattice: - [ 17.786849620000002, 0.000000000000000, -0.069784000000000 ] # a - [ 0.000000000000000, 7.023870730000000, 0.000000000000000 ] # b - [ -1.315492650000000, 0.000000000000000, 6.511688420000000 ] # c points: - symbol: Hg # 1 coordinates: [ 0.426300260000000, 0.334418320000000, 0.721393180000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 2 coordinates: [ 0.073699740000000, 0.834418320000000, 0.778606820000000 ] mass: 200.590000 reduced_to: 2 - symbol: Hg # 3 coordinates: [ 0.073699740000000, 0.165581680000000, 0.278606820000000 ] mass: 200.590000 reduced_to: 3 - symbol: Hg # 4 coordinates: [ 0.426300260000000, 0.665581680000000, 0.221393180000000 ] mass: 200.590000 reduced_to: 4 - symbol: Hg # 5 coordinates: [ 0.246979200000000, 0.096116460000000, 0.720544290000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.253020800000000, 0.596116460000000, 0.779455710000000 ] mass: 200.590000 reduced_to: 6 - symbol: Hg # 7 coordinates: [ 0.253020800000000, 0.403883540000000, 0.279455710000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 8 coordinates: [ 0.246979200000000, 0.903883540000000, 0.220544290000000 ] mass: 200.590000 reduced_to: 8 - symbol: Hg # 9 coordinates: [ 0.926300260000000, 0.834418320000000, 0.721393180000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 10 coordinates: [ 0.573699740000000, 0.334418320000000, 0.778606820000000 ] mass: 200.590000 reduced_to: 2 - symbol: Hg # 11 coordinates: [ 0.573699740000000, 0.665581680000000, 0.278606820000000 ] mass: 200.590000 reduced_to: 3 - symbol: Hg # 12 coordinates: [ 0.926300260000000, 0.165581680000000, 0.221393180000000 ] mass: 200.590000 reduced_to: 4 - symbol: Hg # 13 coordinates: [ 0.746979200000000, 0.596116460000000, 0.720544290000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 14 coordinates: [ 0.753020800000000, 0.096116460000000, 0.779455710000000 ] mass: 200.590000 reduced_to: 6 - symbol: Hg # 15 coordinates: [ 0.753020800000000, 0.903883540000000, 0.279455710000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 16 coordinates: [ 0.746979200000000, 0.403883540000000, 0.220544290000000 ] mass: 200.590000 reduced_to: 8 - symbol: I # 17 coordinates: [ 0.113293900000000, 0.330488890000000, 0.812821000000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.386706100000000, 0.830488890000000, 0.687179000000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.386706100000000, 0.169511110000000, 0.187179000000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.113293900000000, 0.669511110000000, 0.312821000000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.613293900000000, 0.830488890000000, 0.812821000000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 22 coordinates: [ 0.886706100000000, 0.330488890000000, 0.687179000000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 23 coordinates: [ 0.886706100000000, 0.669511110000000, 0.187179000000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 24 coordinates: [ 0.613293900000000, 0.169511110000000, 0.312821000000000 ] mass: 126.904470 reduced_to: 20 - symbol: O # 25 coordinates: [ 0.303454410000000, 0.354422840000000, 0.660867720000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.196545590000000, 0.854422840000000, 0.839132280000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.196545590000000, 0.145577160000000, 0.339132280000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.303454410000000, 0.645577160000000, 0.160867720000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.803454410000000, 0.854422840000000, 0.660867720000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.696545590000000, 0.354422840000000, 0.839132280000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 31 coordinates: [ 0.696545590000000, 0.645577160000000, 0.339132280000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 32 coordinates: [ 0.803454410000000, 0.145577160000000, 0.160867720000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 17.786849620000002, 0.000000000000000, -0.069784000000000 ] # a - [ 0.000000000000000, 14.047741459999999, 0.000000000000000 ] # b - [ -2.630985300000000, 0.000000000000000, 13.023376839999999 ] # c points: - symbol: Hg # 1 coordinates: [ 0.426300260000000, 0.167209160000000, 0.360696590000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 2 coordinates: [ 0.426300260000000, 0.667209160000000, 0.360696590000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 3 coordinates: [ 0.426300260000000, 0.167209160000000, 0.860696590000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 4 coordinates: [ 0.426300260000000, 0.667209160000000, 0.860696590000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 5 coordinates: [ 0.073699740000000, 0.417209160000000, 0.389303410000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.073699740000000, 0.917209160000000, 0.389303410000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 7 coordinates: [ 0.073699740000000, 0.417209160000000, 0.889303410000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 8 coordinates: [ 0.073699740000000, 0.917209160000000, 0.889303410000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 9 coordinates: [ 0.073699740000000, 0.082790840000000, 0.139303410000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 10 coordinates: [ 0.073699740000000, 0.582790840000000, 0.139303410000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 11 coordinates: [ 0.073699740000000, 0.082790840000000, 0.639303410000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 12 coordinates: [ 0.073699740000000, 0.582790840000000, 0.639303410000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 13 coordinates: [ 0.426300260000000, 0.332790840000000, 0.110696590000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 14 coordinates: [ 0.426300260000000, 0.832790840000000, 0.110696590000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 15 coordinates: [ 0.426300260000000, 0.332790840000000, 0.610696590000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 16 coordinates: [ 0.426300260000000, 0.832790840000000, 0.610696590000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 17 coordinates: [ 0.246979200000000, 0.048058230000000, 0.360272145000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 18 coordinates: [ 0.246979200000000, 0.548058230000000, 0.360272145000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 19 coordinates: [ 0.246979200000000, 0.048058230000000, 0.860272145000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 20 coordinates: [ 0.246979200000000, 0.548058230000000, 0.860272145000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 21 coordinates: [ 0.253020800000000, 0.298058230000000, 0.389727855000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 22 coordinates: [ 0.253020800000000, 0.798058230000000, 0.389727855000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 23 coordinates: [ 0.253020800000000, 0.298058230000000, 0.889727855000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 24 coordinates: [ 0.253020800000000, 0.798058230000000, 0.889727855000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 25 coordinates: [ 0.253020800000000, 0.201941770000000, 0.139727855000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 26 coordinates: [ 0.253020800000000, 0.701941770000000, 0.139727855000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 27 coordinates: [ 0.253020800000000, 0.201941770000000, 0.639727855000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 28 coordinates: [ 0.253020800000000, 0.701941770000000, 0.639727855000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 29 coordinates: [ 0.246979200000000, 0.451941770000000, 0.110272145000000 ] mass: 200.590000 reduced_to: 29 - symbol: Hg # 30 coordinates: [ 0.246979200000000, 0.951941770000000, 0.110272145000000 ] mass: 200.590000 reduced_to: 29 - symbol: Hg # 31 coordinates: [ 0.246979200000000, 0.451941770000000, 0.610272145000000 ] mass: 200.590000 reduced_to: 29 - symbol: Hg # 32 coordinates: [ 0.246979200000000, 0.951941770000000, 0.610272145000000 ] mass: 200.590000 reduced_to: 29 - symbol: Hg # 33 coordinates: [ 0.926300260000000, 0.417209160000000, 0.360696590000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 34 coordinates: [ 0.926300260000000, 0.917209160000000, 0.360696590000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 35 coordinates: [ 0.926300260000000, 0.417209160000000, 0.860696590000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 36 coordinates: [ 0.926300260000000, 0.917209160000000, 0.860696590000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 37 coordinates: [ 0.573699740000000, 0.167209160000000, 0.389303410000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 38 coordinates: [ 0.573699740000000, 0.667209160000000, 0.389303410000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 39 coordinates: [ 0.573699740000000, 0.167209160000000, 0.889303410000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 40 coordinates: [ 0.573699740000000, 0.667209160000000, 0.889303410000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 41 coordinates: [ 0.573699740000000, 0.332790840000000, 0.139303410000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 42 coordinates: [ 0.573699740000000, 0.832790840000000, 0.139303410000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 43 coordinates: [ 0.573699740000000, 0.332790840000000, 0.639303410000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 44 coordinates: [ 0.573699740000000, 0.832790840000000, 0.639303410000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 45 coordinates: [ 0.926300260000000, 0.082790840000000, 0.110696590000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 46 coordinates: [ 0.926300260000000, 0.582790840000000, 0.110696590000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 47 coordinates: [ 0.926300260000000, 0.082790840000000, 0.610696590000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 48 coordinates: [ 0.926300260000000, 0.582790840000000, 0.610696590000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 49 coordinates: [ 0.746979200000000, 0.298058230000000, 0.360272145000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 50 coordinates: [ 0.746979200000000, 0.798058230000000, 0.360272145000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 51 coordinates: [ 0.746979200000000, 0.298058230000000, 0.860272145000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 52 coordinates: [ 0.746979200000000, 0.798058230000000, 0.860272145000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 53 coordinates: [ 0.753020800000000, 0.048058230000000, 0.389727855000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 54 coordinates: [ 0.753020800000000, 0.548058230000000, 0.389727855000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 55 coordinates: [ 0.753020800000000, 0.048058230000000, 0.889727855000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 56 coordinates: [ 0.753020800000000, 0.548058230000000, 0.889727855000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 57 coordinates: [ 0.753020800000000, 0.451941770000000, 0.139727855000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 58 coordinates: [ 0.753020800000000, 0.951941770000000, 0.139727855000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 59 coordinates: [ 0.753020800000000, 0.451941770000000, 0.639727855000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 60 coordinates: [ 0.753020800000000, 0.951941770000000, 0.639727855000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 61 coordinates: [ 0.746979200000000, 0.201941770000000, 0.110272145000000 ] mass: 200.590000 reduced_to: 29 - symbol: Hg # 62 coordinates: [ 0.746979200000000, 0.701941770000000, 0.110272145000000 ] mass: 200.590000 reduced_to: 29 - symbol: Hg # 63 coordinates: [ 0.746979200000000, 0.201941770000000, 0.610272145000000 ] mass: 200.590000 reduced_to: 29 - symbol: Hg # 64 coordinates: [ 0.746979200000000, 0.701941770000000, 0.610272145000000 ] mass: 200.590000 reduced_to: 29 - symbol: I # 65 coordinates: [ 0.113293900000000, 0.165244445000000, 0.406410500000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.113293900000000, 0.665244445000000, 0.406410500000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.113293900000000, 0.165244445000000, 0.906410500000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.113293900000000, 0.665244445000000, 0.906410500000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.386706100000000, 0.415244445000000, 0.343589500000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.386706100000000, 0.915244445000000, 0.343589500000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 71 coordinates: [ 0.386706100000000, 0.415244445000000, 0.843589500000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 72 coordinates: [ 0.386706100000000, 0.915244445000000, 0.843589500000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 73 coordinates: [ 0.386706100000000, 0.084755555000000, 0.093589500000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.386706100000000, 0.584755555000000, 0.093589500000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.386706100000000, 0.084755555000000, 0.593589500000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.386706100000000, 0.584755555000000, 0.593589500000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.113293900000000, 0.334755555000000, 0.156410500000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 78 coordinates: [ 0.113293900000000, 0.834755555000000, 0.156410500000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 79 coordinates: [ 0.113293900000000, 0.334755555000000, 0.656410500000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 80 coordinates: [ 0.113293900000000, 0.834755555000000, 0.656410500000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 81 coordinates: [ 0.613293900000000, 0.415244445000000, 0.406410500000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 82 coordinates: [ 0.613293900000000, 0.915244445000000, 0.406410500000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 83 coordinates: [ 0.613293900000000, 0.415244445000000, 0.906410500000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 84 coordinates: [ 0.613293900000000, 0.915244445000000, 0.906410500000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 85 coordinates: [ 0.886706100000000, 0.165244445000000, 0.343589500000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 86 coordinates: [ 0.886706100000000, 0.665244445000000, 0.343589500000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 87 coordinates: [ 0.886706100000000, 0.165244445000000, 0.843589500000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 88 coordinates: [ 0.886706100000000, 0.665244445000000, 0.843589500000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 89 coordinates: [ 0.886706100000000, 0.334755555000000, 0.093589500000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 90 coordinates: [ 0.886706100000000, 0.834755555000000, 0.093589500000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 91 coordinates: [ 0.886706100000000, 0.334755555000000, 0.593589500000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 92 coordinates: [ 0.886706100000000, 0.834755555000000, 0.593589500000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 93 coordinates: [ 0.613293900000000, 0.084755555000000, 0.156410500000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 94 coordinates: [ 0.613293900000000, 0.584755555000000, 0.156410500000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 95 coordinates: [ 0.613293900000000, 0.084755555000000, 0.656410500000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 96 coordinates: [ 0.613293900000000, 0.584755555000000, 0.656410500000000 ] mass: 126.904470 reduced_to: 77 - symbol: O # 97 coordinates: [ 0.303454410000000, 0.177211420000000, 0.330433860000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.303454410000000, 0.677211420000000, 0.330433860000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.303454410000000, 0.177211420000000, 0.830433860000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.303454410000000, 0.677211420000000, 0.830433860000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.196545590000000, 0.427211420000000, 0.419566140000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.196545590000000, 0.927211420000000, 0.419566140000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.196545590000000, 0.427211420000000, 0.919566140000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.196545590000000, 0.927211420000000, 0.919566140000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.196545590000000, 0.072788580000000, 0.169566140000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.196545590000000, 0.572788580000000, 0.169566140000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.196545590000000, 0.072788580000000, 0.669566140000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.196545590000000, 0.572788580000000, 0.669566140000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.303454410000000, 0.322788580000000, 0.080433860000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.303454410000000, 0.822788580000000, 0.080433860000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.303454410000000, 0.322788580000000, 0.580433860000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.303454410000000, 0.822788580000000, 0.580433860000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.803454410000000, 0.427211420000000, 0.330433860000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 114 coordinates: [ 0.803454410000000, 0.927211420000000, 0.330433860000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 115 coordinates: [ 0.803454410000000, 0.427211420000000, 0.830433860000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 116 coordinates: [ 0.803454410000000, 0.927211420000000, 0.830433860000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 117 coordinates: [ 0.696545590000000, 0.177211420000000, 0.419566140000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 118 coordinates: [ 0.696545590000000, 0.677211420000000, 0.419566140000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 119 coordinates: [ 0.696545590000000, 0.177211420000000, 0.919566140000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 120 coordinates: [ 0.696545590000000, 0.677211420000000, 0.919566140000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 121 coordinates: [ 0.696545590000000, 0.322788580000000, 0.169566140000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 122 coordinates: [ 0.696545590000000, 0.822788580000000, 0.169566140000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 123 coordinates: [ 0.696545590000000, 0.322788580000000, 0.669566140000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 124 coordinates: [ 0.696545590000000, 0.822788580000000, 0.669566140000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 125 coordinates: [ 0.803454410000000, 0.072788580000000, 0.080433860000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 126 coordinates: [ 0.803454410000000, 0.572788580000000, 0.080433860000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 127 coordinates: [ 0.803454410000000, 0.072788580000000, 0.580433860000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 128 coordinates: [ 0.803454410000000, 0.572788580000000, 0.580433860000000 ] mass: 15.999400 reduced_to: 109displacements:- atom: 1 displacement: [ 0.0099999230375928, 0.0000000000000000, -0.0000392331775533 ] forces: - [ -0.1951088300000000, 0.0014614700000000, -0.0366652200000000 ] - [ 0.0013523000000000, -0.0014207300000000, -0.0086751100000000 ] - [ 0.0015502600000000, -0.0014826600000000, -0.0089181300000000 ] - [ 0.0015714300000000, -0.0014238100000000, -0.0086164300000000 ] - [ -0.0011962000000000, -0.0017167000000000, 0.0085501800000000 ] - [ -0.0011965100000000, -0.0011266600000000, 0.0086126900000000 ] - [ -0.0016276500000000, -0.0014994100000000, 0.0086886400000000 ] - [ -0.0016276900000000, -0.0013849200000000, 0.0086515200000000 ] - [ -0.0006904700000000, 0.0013595000000000, 0.0089038200000000 ] - [ -0.0016449800000000, 0.0013517600000000, 0.0086726900000000 ] - [ -0.0014451300000000, 0.0015371600000000, 0.0083343600000000 ] - [ -0.0015755800000000, 0.0014018500000000, 0.0085706400000000 ] - [ 0.0005726500000000, 0.0015379900000000, -0.0087090400000000 ] - [ 0.0014794700000000, 0.0014324900000000, -0.0084631900000000 ] - [ 0.0005730100000000, 0.0011197800000000, -0.0090607400000000 ] - [ 0.0014781700000000, 0.0016296800000000, -0.0087703900000000 ] - [ 0.0121256900000000, 0.0096476300000000, 0.0041699500000000 ] - [ 0.0036050800000000, -0.0001899000000000, 0.0044566800000000 ] - [ 0.0037329000000000, 0.0002724200000000, 0.0040982500000000 ] - [ 0.0038600200000000, 0.0001306400000000, 0.0043174900000000 ] - [ 0.0026892200000000, -0.0085809000000000, -0.0080028100000000 ] - [ -0.0042548400000000, 0.0007282000000000, -0.0043178500000000 ] - [ -0.0040932400000000, 0.0002118500000000, -0.0040598200000000 ] - [ -0.0040357900000000, 0.0002472200000000, -0.0042901800000000 ] - [ -0.0024015100000000, -0.0009177400000000, 0.0028980900000000 ] - [ -0.0041619800000000, -0.0001948800000000, -0.0042908900000000 ] - [ -0.0035965600000000, -0.0001064900000000, -0.0050833500000000 ] - [ -0.0040076800000000, -0.0001892000000000, -0.0044187800000000 ] - [ 0.0038419400000000, -0.0007692700000000, 0.0044713800000000 ] - [ 0.0032159600000000, 0.0005728300000000, 0.0050842500000000 ] - [ 0.0040599200000000, -0.0006445500000000, 0.0040671400000000 ] - [ 0.0040455200000000, 0.0001186800000000, 0.0038336000000000 ] - [ 0.0022561900000000, -0.0013409400000000, -0.0085165800000000 ] - [ 0.0022562900000000, -0.0015207700000000, -0.0085280300000000 ] - [ 0.0019813500000000, -0.0013958200000000, -0.0085381600000000 ] - [ 0.0019811600000000, -0.0014328900000000, -0.0085361300000000 ] - [ 0.1102091100000000, -0.0006910900000000, 0.0235530900000000 ] - [ -0.0020470100000000, -0.0014144400000000, 0.0085103400000000 ] - [ -0.0019874600000000, -0.0012745300000000, 0.0086675300000000 ] - [ -0.0018437500000000, -0.0014260700000000, 0.0085902000000000 ] - [ -0.0016140800000000, 0.0016608200000000, 0.0082762300000000 ] - [ -0.0019347800000000, 0.0012593400000000, 0.0084358400000000 ] - [ -0.0018899000000000, 0.0017400100000000, 0.0089988100000000 ] - [ -0.0020382100000000, 0.0012279100000000, 0.0087206300000000 ] - [ 0.0022770000000000, 0.0014188600000000, -0.0085468000000000 ] - [ 0.0019990400000000, 0.0014225100000000, -0.0085787600000000 ] - [ 0.0022770700000000, 0.0014212900000000, -0.0084361100000000 ] - [ 0.0019992800000000, 0.0014401200000000, -0.0085449400000000 ] - [ 0.0050601600000000, 0.0014587600000000, 0.0035033000000000 ] - [ 0.0045250700000000, -0.0000152200000000, 0.0041487600000000 ] - [ 0.0041685800000000, 0.0003293500000000, 0.0044333000000000 ] - [ 0.0041044300000000, 0.0001319100000000, 0.0043894200000000 ] - [ -0.0027475500000000, -0.0010918600000000, -0.0043724400000000 ] - [ -0.0033567200000000, 0.0004806200000000, -0.0043967000000000 ] - [ -0.0037203600000000, 0.0001678100000000, -0.0040860900000000 ] - [ -0.0038610500000000, 0.0002425500000000, -0.0042651600000000 ] - [ -0.0037254600000000, -0.0000873700000000, -0.0044068200000000 ] - [ -0.0034981500000000, -0.0004601100000000, -0.0043945700000000 ] - [ -0.0037779500000000, -0.0000833400000000, -0.0040862600000000 ] - [ -0.0036652300000000, -0.0005509400000000, -0.0041418100000000 ] - [ 0.0044858300000000, -0.0000655300000000, 0.0041865600000000 ] - [ 0.0041808100000000, -0.0002617500000000, 0.0042395600000000 ] - [ 0.0046201300000000, 0.0000110800000000, 0.0053418100000000 ] - [ 0.0041296500000000, -0.0002484500000000, 0.0044575600000000 ] - [ 0.0526414800000000, -0.0011541600000000, -0.0057423500000000 ] - [ 0.0543719800000000, -0.0008669900000000, -0.0061808400000000 ] - [ 0.0545722100000000, -0.0008930300000000, -0.0064192900000000 ] - [ 0.0545460200000000, -0.0008648700000000, -0.0062565000000000 ] - [ -0.0524825900000000, -0.0018337100000000, 0.0062033400000000 ] - [ -0.0529562600000000, -0.0006933100000000, 0.0062233000000000 ] - [ -0.0543886400000000, -0.0008982900000000, 0.0063280800000000 ] - [ -0.0545867500000000, -0.0008472100000000, 0.0063733700000000 ] - [ -0.0535431200000000, 0.0013781600000000, 0.0073284500000000 ] - [ -0.0544537500000000, 0.0009449200000000, 0.0062038600000000 ] - [ -0.0534208400000000, 0.0015908000000000, 0.0051936000000000 ] - [ -0.0544368700000000, 0.0009144400000000, 0.0062111800000000 ] - [ 0.0542343500000000, 0.0012999900000000, -0.0066590900000000 ] - [ 0.0544046100000000, 0.0005501800000000, -0.0062581900000000 ] - [ 0.0544402500000000, 0.0009587900000000, -0.0061333200000000 ] - [ 0.0545020000000000, 0.0008344900000000, -0.0061720600000000 ] - [ 0.0542744800000000, -0.0017267700000000, -0.0062684600000000 ] - [ 0.0543686700000000, -0.0001051400000000, -0.0061947600000000 ] - [ 0.0545298200000000, -0.0009238800000000, -0.0062262900000000 ] - [ 0.0546113800000000, -0.0006375500000000, -0.0062292800000000 ] - [ -0.0555011100000000, -0.0007586800000000, 0.0064321300000000 ] - [ -0.0547471400000000, -0.0008542600000000, 0.0062447200000000 ] - [ -0.0547074600000000, -0.0008604900000000, 0.0061586100000000 ] - [ -0.0546523200000000, -0.0008438400000000, 0.0061920600000000 ] - [ -0.0547272700000000, 0.0008544700000000, 0.0062504000000000 ] - [ -0.0546862200000000, 0.0008304700000000, 0.0062013600000000 ] - [ -0.0547873200000000, 0.0007761700000000, 0.0061204900000000 ] - [ -0.0547369400000000, 0.0008854400000000, 0.0061965700000000 ] - [ 0.0540762900000000, 0.0010426100000000, -0.0057280200000000 ] - [ 0.0545899500000000, 0.0007594000000000, -0.0061153300000000 ] - [ 0.0541953800000000, 0.0011398000000000, -0.0071097400000000 ] - [ 0.0546666700000000, 0.0007635100000000, -0.0063276500000000 ] - [ 0.1246912600000000, -0.0094105700000000, 0.0249642200000000 ] - [ 0.0512027600000000, -0.0058100400000000, 0.0120776700000000 ] - [ 0.0511965200000000, -0.0058679400000000, 0.0123460700000000 ] - [ 0.0510781900000000, -0.0057416100000000, 0.0120853600000000 ] - [ -0.0507472100000000, -0.0056771300000000, -0.0118594500000000 ] - [ -0.0511488700000000, -0.0060872200000000, -0.0122173500000000 ] - [ -0.0509773500000000, -0.0056012500000000, -0.0121753800000000 ] - [ -0.0509039000000000, -0.0057659500000000, -0.0122138200000000 ] - [ -0.0523560800000000, 0.0042027100000000, -0.0142868500000000 ] - [ -0.0508954300000000, 0.0059123700000000, -0.0120712200000000 ] - [ -0.0511097500000000, 0.0055693500000000, -0.0117786400000000 ] - [ -0.0510242400000000, 0.0057921200000000, -0.0120028900000000 ] - [ 0.0518366200000000, 0.0064322500000000, 0.0111191800000000 ] - [ 0.0511629300000000, 0.0057936500000000, 0.0119702700000000 ] - [ 0.0513142800000000, 0.0064845600000000, 0.0134389500000000 ] - [ 0.0511839600000000, 0.0055841400000000, 0.0122691700000000 ] - [ 0.0503010000000000, -0.0055529000000000, 0.0121721100000000 ] - [ 0.0502918000000000, -0.0057298500000000, 0.0120224900000000 ] - [ 0.0506564700000000, -0.0057204600000000, 0.0119286800000000 ] - [ 0.0506288700000000, -0.0056099300000000, 0.0119241300000000 ] - [ -0.0597112000000000, -0.0065727500000000, -0.0127762200000000 ] - [ -0.0509434800000000, -0.0056303400000000, -0.0120756500000000 ] - [ -0.0509314100000000, -0.0058733000000000, -0.0121246700000000 ] - [ -0.0509206900000000, -0.0056734100000000, -0.0120576100000000 ] - [ -0.0509967300000000, 0.0054690200000000, -0.0118285700000000 ] - [ -0.0509052200000000, 0.0058969100000000, -0.0119271900000000 ] - [ -0.0508381400000000, 0.0054944100000000, -0.0122632100000000 ] - [ -0.0508525400000000, 0.0058730200000000, -0.0121547900000000 ] - [ 0.0501567000000000, 0.0056307600000000, 0.0120369000000000 ] - [ 0.0506443900000000, 0.0056978300000000, 0.0120299300000000 ] - [ 0.0502032500000000, 0.0059178800000000, 0.0115909900000000 ] - [ 0.0506099600000000, 0.0056470600000000, 0.0118799900000000 ]- atom: 1 displacement: [ -0.0099999230375928, 0.0000000000000000, 0.0000392331775533 ] forces: - [ 0.1987789900000000, -0.0046371800000000, 0.0196028800000000 ] - [ 0.0021558700000000, -0.0014234200000000, -0.0085181600000000 ] - [ 0.0019566300000000, -0.0013624400000000, -0.0082773400000000 ] - [ 0.0019344000000000, -0.0014201100000000, -0.0085777000000000 ] - [ -0.0023116500000000, -0.0011260500000000, 0.0086442300000000 ] - [ -0.0023122400000000, -0.0017190300000000, 0.0085816300000000 ] - [ -0.0018786000000000, -0.0013446400000000, 0.0085052400000000 ] - [ -0.0018782900000000, -0.0014596400000000, 0.0085422400000000 ] - [ -0.0028221300000000, 0.0014855600000000, 0.0082887800000000 ] - [ -0.0018610300000000, 0.0014928600000000, 0.0085211900000000 ] - [ -0.0020622800000000, 0.0013071400000000, 0.0088594000000000 ] - [ -0.0019303800000000, 0.0014426500000000, 0.0086235400000000 ] - [ 0.0029355300000000, 0.0013078300000000, -0.0084853900000000 ] - [ 0.0020269000000000, 0.0014113900000000, -0.0087313000000000 ] - [ 0.0029386800000000, 0.0017263500000000, -0.0081305000000000 ] - [ 0.0020280000000000, 0.0012148100000000, -0.0084232500000000 ] - [ -0.0043404800000000, -0.0093240300000000, 0.0044336300000000 ] - [ 0.0043352900000000, 0.0006252400000000, 0.0041575200000000 ] - [ 0.0042105700000000, 0.0001590300000000, 0.0045130400000000 ] - [ 0.0040826800000000, 0.0003021500000000, 0.0042949000000000 ] - [ -0.0107598300000000, 0.0091031800000000, -0.0005914700000000 ] - [ -0.0036880100000000, -0.0003008300000000, -0.0042931000000000 ] - [ -0.0038486000000000, 0.0002195600000000, -0.0045562900000000 ] - [ -0.0039053300000000, 0.0001839400000000, -0.0043231600000000 ] - [ -0.0055703100000000, 0.0004990900000000, -0.0115839000000000 ] - [ -0.0037792800000000, -0.0002363500000000, -0.0043218300000000 ] - [ -0.0043480000000000, -0.0003283600000000, -0.0035253500000000 ] - [ -0.0039344500000000, -0.0002423600000000, -0.0041935200000000 ] - [ 0.0040993300000000, 0.0003419100000000, 0.0041407500000000 ] - [ 0.0047285500000000, -0.0010120600000000, 0.0035240800000000 ] - [ 0.0038799100000000, 0.0002166300000000, 0.0045461700000000 ] - [ 0.0038975300000000, -0.0005510900000000, 0.0047829700000000 ] - [ 0.0012458000000000, -0.0015049300000000, -0.0086778600000000 ] - [ 0.0012462700000000, -0.0013221800000000, -0.0086663700000000 ] - [ 0.0015228100000000, -0.0014488700000000, -0.0086565600000000 ] - [ 0.0015226300000000, -0.0014113300000000, -0.0086584900000000 ] - [ -0.1093334700000000, -0.0021500200000000, -0.0056156300000000 ] - [ -0.0014589400000000, -0.0014306900000000, 0.0086841200000000 ] - [ -0.0015166200000000, -0.0015707700000000, 0.0085268300000000 ] - [ -0.0016606500000000, -0.0014183200000000, 0.0086039400000000 ] - [ -0.0018862300000000, 0.0011833000000000, 0.0089193100000000 ] - [ -0.0015689300000000, 0.0015855900000000, 0.0087586900000000 ] - [ -0.0016131400000000, 0.0011034700000000, 0.0081943500000000 ] - [ -0.0014655300000000, 0.0016168700000000, 0.0084735500000000 ] - [ 0.0012255400000000, 0.0014263000000000, -0.0086461900000000 ] - [ 0.0015048300000000, 0.0014218800000000, -0.0086155600000000 ] - [ 0.0012247200000000, 0.0014231300000000, -0.0087592000000000 ] - [ 0.0015048700000000, 0.0014039900000000, -0.0086494500000000 ] - [ 0.0028770600000000, -0.0010447100000000, 0.0051205100000000 ] - [ 0.0034157500000000, 0.0004475500000000, 0.0044656000000000 ] - [ 0.0037736600000000, 0.0001017600000000, 0.0041788000000000 ] - [ 0.0038374900000000, 0.0003004300000000, 0.0042232300000000 ] - [ -0.0052017900000000, 0.0015419800000000, -0.0042377300000000 ] - [ -0.0045876100000000, -0.0000508900000000, -0.0042160400000000 ] - [ -0.0042223200000000, 0.0002638000000000, -0.0045275900000000 ] - [ -0.0040809500000000, 0.0001889900000000, -0.0043480000000000 ] - [ -0.0042167200000000, -0.0003446400000000, -0.0042049100000000 ] - [ -0.0044451000000000, 0.0000298000000000, -0.0042179800000000 ] - [ -0.0041638900000000, -0.0003492700000000, -0.0045275900000000 ] - [ -0.0042754500000000, 0.0001219200000000, -0.0044717100000000 ] - [ 0.0034560800000000, -0.0003668100000000, 0.0044282100000000 ] - [ 0.0037610300000000, -0.0001698400000000, 0.0043735100000000 ] - [ 0.0033218900000000, -0.0004440500000000, 0.0032587500000000 ] - [ 0.0038125200000000, -0.0001830200000000, 0.0041547100000000 ] - [ 0.0564903600000000, -0.0005854200000000, -0.0067140800000000 ] - [ 0.0547655300000000, -0.0008720000000000, -0.0062789200000000 ] - [ 0.0545652300000000, -0.0008458300000000, -0.0060377500000000 ] - [ 0.0545910200000000, -0.0008743600000000, -0.0062023800000000 ] - [ -0.0566575900000000, 0.0001090600000000, 0.0062547600000000 ] - [ -0.0561839600000000, -0.0010574500000000, 0.0062347500000000 ] - [ -0.0547484500000000, -0.0008414500000000, 0.0061314900000000 ] - [ -0.0545507000000000, -0.0008934300000000, 0.0060874000000000 ] - [ -0.0555889700000000, 0.0003627800000000, 0.0051345100000000 ] - [ -0.0546832900000000, 0.0007928900000000, 0.0062555000000000 ] - [ -0.0557274800000000, 0.0001318800000000, 0.0073056300000000 ] - [ -0.0547001200000000, 0.0008240800000000, 0.0062481500000000 ] - [ 0.0549020500000000, 0.0004390700000000, -0.0058005300000000 ] - [ 0.0547330000000000, 0.0011899400000000, -0.0062008200000000 ] - [ 0.0546975600000000, 0.0007802100000000, -0.0063264100000000 ] - [ 0.0546352900000000, 0.0009051500000000, -0.0062873000000000 ] - [ 0.0548641000000000, 0.0000000900000000, -0.0061908900000000 ] - [ 0.0547681600000000, -0.0016422100000000, -0.0062652700000000 ] - [ 0.0546064100000000, -0.0008155500000000, -0.0062324700000000 ] - [ 0.0545255900000000, -0.0011034900000000, -0.0062302300000000 ] - [ -0.0536222300000000, -0.0009819700000000, 0.0060231700000000 ] - [ -0.0543889100000000, -0.0008851500000000, 0.0062147700000000 ] - [ -0.0544286000000000, -0.0008787300000000, 0.0063013700000000 ] - [ -0.0544840100000000, -0.0008953300000000, 0.0062674700000000 ] - [ -0.0544088300000000, 0.0008851200000000, 0.0062088300000000 ] - [ -0.0544497500000000, 0.0009089500000000, 0.0062581800000000 ] - [ -0.0543474400000000, 0.0009648100000000, 0.0063408100000000 ] - [ -0.0543988300000000, 0.0008531300000000, 0.0062630800000000 ] - [ 0.0550665500000000, 0.0006925600000000, -0.0067433600000000 ] - [ 0.0545466900000000, 0.0009798200000000, -0.0063449600000000 ] - [ 0.0549408400000000, 0.0005964200000000, -0.0053425600000000 ] - [ 0.0544696800000000, 0.0009762900000000, -0.0061306200000000 ] - [ -0.0271972000000000, -0.0016745900000000, -0.0017686200000000 ] - [ 0.0506254100000000, -0.0056150600000000, 0.0120146200000000 ] - [ 0.0506340600000000, -0.0055566000000000, 0.0117482200000000 ] - [ 0.0507541600000000, -0.0056841600000000, 0.0120080400000000 ] - [ -0.0510875300000000, -0.0057286200000000, -0.0122310000000000 ] - [ -0.0506801200000000, -0.0053497700000000, -0.0118707800000000 ] - [ -0.0508541300000000, -0.0058250800000000, -0.0119165200000000 ] - [ -0.0509284600000000, -0.0056587500000000, -0.0118780100000000 ] - [ -0.0494616500000000, 0.0072285500000000, -0.0097941400000000 ] - [ -0.0509364600000000, 0.0055119000000000, -0.0120215300000000 ] - [ -0.0507212600000000, 0.0058567200000000, -0.0123143900000000 ] - [ -0.0508078700000000, 0.0056333300000000, -0.0120901700000000 ] - [ 0.0499934300000000, 0.0049876500000000, 0.0129810700000000 ] - [ 0.0506689100000000, 0.0056319100000000, 0.0121237400000000 ] - [ 0.0505190000000000, 0.0049354700000000, 0.0106434900000000 ] - [ 0.0506480100000000, 0.0058412200000000, 0.0118228400000000 ] - [ 0.0515330900000000, -0.0058725100000000, 0.0119204300000000 ] - [ 0.0515424400000000, -0.0056967200000000, 0.0120712200000000 ] - [ 0.0511779600000000, -0.0057045400000000, 0.0121657700000000 ] - [ 0.0512056200000000, -0.0058164500000000, 0.0121703300000000 ] - [ -0.0420190600000000, -0.0048445900000000, -0.0113025700000000 ] - [ -0.0508888700000000, -0.0057946700000000, -0.0120184700000000 ] - [ -0.0509013500000000, -0.0055513700000000, -0.0119685900000000 ] - [ -0.0509121100000000, -0.0057523600000000, -0.0120357000000000 ] - [ -0.0508382800000000, 0.0059577000000000, -0.0122683900000000 ] - [ -0.0509284500000000, 0.0055279900000000, -0.0121665200000000 ] - [ -0.0509966900000000, 0.0059327900000000, -0.0118280300000000 ] - [ -0.0509808400000000, 0.0055525500000000, -0.0119385300000000 ] - [ 0.0516785200000000, 0.0057953100000000, 0.0120560900000000 ] - [ 0.0511896200000000, 0.0057280300000000, 0.0120636800000000 ] - [ 0.0516329800000000, 0.0055034900000000, 0.0125095400000000 ] - [ 0.0512245900000000, 0.0057791400000000, 0.0122143800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0049288300000000, -0.0155663100000000, -0.0083181800000000 ] - [ 0.0017551400000000, 0.0000144400000000, -0.0086272300000000 ] - [ 0.0016921200000000, -0.0016599400000000, -0.0086006500000000 ] - [ 0.0017506100000000, -0.0012900500000000, -0.0086294400000000 ] - [ -0.0020508300000000, -0.0013992800000000, 0.0084754200000000 ] - [ -0.0014581400000000, -0.0013958000000000, 0.0087234900000000 ] - [ -0.0017905300000000, -0.0014219000000000, 0.0085849000000000 ] - [ -0.0016752500000000, -0.0014209700000000, 0.0086048500000000 ] - [ -0.0018126900000000, 0.0014105100000000, 0.0086136000000000 ] - [ -0.0018254200000000, 0.0014529600000000, 0.0085643900000000 ] - [ -0.0016372200000000, 0.0013331200000000, 0.0087020200000000 ] - [ -0.0017735600000000, 0.0014724400000000, 0.0085956600000000 ] - [ 0.0020539500000000, 0.0011839800000000, -0.0094039400000000 ] - [ 0.0015486800000000, 0.0017443200000000, -0.0081100400000000 ] - [ 0.0016387700000000, 0.0011841000000000, -0.0079291700000000 ] - [ 0.0017402200000000, 0.0017447500000000, -0.0089933300000000 ] - [ 0.0077378400000000, -0.0009289800000000, 0.0045922700000000 ] - [ 0.0029532100000000, 0.0016777100000000, 0.0043789500000000 ] - [ 0.0041714100000000, 0.0002163300000000, 0.0043882400000000 ] - [ 0.0039425500000000, 0.0003111900000000, 0.0042657800000000 ] - [ -0.0082130500000000, 0.0003646800000000, -0.0043619200000000 ] - [ -0.0028710100000000, 0.0014405900000000, -0.0044049300000000 ] - [ -0.0039322300000000, -0.0000467300000000, -0.0044905800000000 ] - [ -0.0038848500000000, 0.0003856500000000, -0.0041920100000000 ] - [ -0.0041304500000000, -0.0008850800000000, -0.0052474600000000 ] - [ -0.0038506600000000, 0.0002415700000000, -0.0042530800000000 ] - [ -0.0035867200000000, -0.0008266700000000, -0.0041338600000000 ] - [ -0.0039759800000000, 0.0000845600000000, -0.0043804300000000 ] - [ 0.0036276300000000, -0.0000423000000000, 0.0037632800000000 ] - [ 0.0045662200000000, -0.0003676800000000, 0.0046559800000000 ] - [ 0.0038837500000000, -0.0001042400000000, 0.0045163500000000 ] - [ 0.0043388100000000, -0.0000506700000000, 0.0041686600000000 ] - [ 0.0016524300000000, -0.0014271800000000, -0.0085815100000000 ] - [ 0.0018341400000000, -0.0014263900000000, -0.0086032800000000 ] - [ 0.0017419600000000, -0.0014217000000000, -0.0085962300000000 ] - [ 0.0017789100000000, -0.0014213100000000, -0.0086006900000000 ] - [ -0.0026471600000000, 0.0053033500000000, 0.0084922900000000 ] - [ -0.0017562300000000, -0.0017933400000000, 0.0085989200000000 ] - [ -0.0019006800000000, -0.0013918000000000, 0.0085691000000000 ] - [ -0.0017478600000000, -0.0014310400000000, 0.0085987800000000 ] - [ -0.0015120800000000, 0.0015089200000000, 0.0087397200000000 ] - [ -0.0019147700000000, 0.0013718300000000, 0.0084835900000000 ] - [ -0.0014330600000000, 0.0015191700000000, 0.0085565000000000 ] - [ -0.0019451900000000, 0.0013741800000000, 0.0086488500000000 ] - [ 0.0017539400000000, 0.0014044500000000, -0.0086097300000000 ] - [ 0.0017341100000000, 0.0014434600000000, -0.0085978500000000 ] - [ 0.0017561300000000, 0.0014040400000000, -0.0086025800000000 ] - [ 0.0017521500000000, 0.0014434500000000, -0.0085933300000000 ] - [ 0.0037990500000000, 0.0002570700000000, 0.0041956200000000 ] - [ 0.0040443600000000, 0.0001664300000000, 0.0042895300000000 ] - [ 0.0039856100000000, 0.0001708800000000, 0.0043300300000000 ] - [ 0.0039606600000000, 0.0002476200000000, 0.0042942900000000 ] - [ -0.0037682500000000, 0.0002390500000000, -0.0042353100000000 ] - [ -0.0040778200000000, 0.0001947500000000, -0.0042880700000000 ] - [ -0.0039705200000000, 0.0001884200000000, -0.0043020900000000 ] - [ -0.0039662200000000, 0.0002538200000000, -0.0043147100000000 ] - [ -0.0039571600000000, -0.0001556800000000, -0.0043161500000000 ] - [ -0.0039346700000000, -0.0002879400000000, -0.0042976600000000 ] - [ -0.0039829700000000, -0.0001558200000000, -0.0043259000000000 ] - [ -0.0039330900000000, -0.0002253800000000, -0.0043118100000000 ] - [ 0.0040185100000000, -0.0002571700000000, 0.0042693700000000 ] - [ 0.0039606500000000, -0.0001578800000000, 0.0043102400000000 ] - [ 0.0040060100000000, -0.0003096100000000, 0.0042775000000000 ] - [ 0.0039729300000000, -0.0001768400000000, 0.0043211000000000 ] - [ 0.0550389400000000, -0.0013681900000000, -0.0064549200000000 ] - [ 0.0545278900000000, -0.0009423900000000, -0.0062293900000000 ] - [ 0.0544941000000000, -0.0008305200000000, -0.0061663400000000 ] - [ 0.0545637800000000, -0.0009270600000000, -0.0062211700000000 ] - [ -0.0530173900000000, -0.0014328000000000, 0.0062449000000000 ] - [ -0.0560910700000000, -0.0022539900000000, 0.0063352300000000 ] - [ -0.0544628700000000, -0.0008816500000000, 0.0061995400000000 ] - [ -0.0546311800000000, -0.0010589600000000, 0.0062687200000000 ] - [ -0.0547818300000000, 0.0012430500000000, 0.0058986500000000 ] - [ -0.0546107200000000, 0.0005395000000000, 0.0064960600000000 ] - [ -0.0551549600000000, 0.0014469800000000, 0.0060773200000000 ] - [ -0.0544685100000000, 0.0005466000000000, 0.0059776100000000 ] - [ 0.0546086500000000, 0.0009165300000000, -0.0062284400000000 ] - [ 0.0545318300000000, 0.0008638200000000, -0.0062920400000000 ] - [ 0.0546224900000000, 0.0008574900000000, -0.0063159900000000 ] - [ 0.0545310900000000, 0.0008450500000000, -0.0061911600000000 ] - [ 0.0551835100000000, 0.0002348800000000, -0.0061109200000000 ] - [ 0.0540318400000000, 0.0000765200000000, -0.0063240500000000 ] - [ 0.0545412800000000, -0.0008791100000000, -0.0062285000000000 ] - [ 0.0546189800000000, -0.0008200700000000, -0.0062191700000000 ] - [ -0.0545028000000000, -0.0007634300000000, 0.0062260800000000 ] - [ -0.0545642700000000, -0.0009223900000000, 0.0062080600000000 ] - [ -0.0545825700000000, -0.0008412000000000, 0.0062307900000000 ] - [ -0.0545665700000000, -0.0008947400000000, 0.0062375400000000 ] - [ -0.0545698200000000, 0.0008904500000000, 0.0062571000000000 ] - [ -0.0545712300000000, 0.0008512600000000, 0.0062193400000000 ] - [ -0.0545833900000000, 0.0008676700000000, 0.0062102600000000 ] - [ -0.0545812200000000, 0.0008621200000000, 0.0062291400000000 ] - [ 0.0542325400000000, 0.0009752000000000, -0.0058902600000000 ] - [ 0.0546174200000000, 0.0008259900000000, -0.0062526100000000 ] - [ 0.0544532300000000, 0.0009947000000000, -0.0066331300000000 ] - [ 0.0545860800000000, 0.0008144400000000, -0.0061682600000000 ] - [ 0.0486523500000000, 0.0042038300000000, 0.0124200400000000 ] - [ 0.0507934200000000, -0.0077900500000000, 0.0119435100000000 ] - [ 0.0507048000000000, -0.0054121000000000, 0.0120168200000000 ] - [ 0.0509889100000000, -0.0059025400000000, 0.0120694500000000 ] - [ -0.0496826300000000, -0.0058660100000000, -0.0122326100000000 ] - [ -0.0522776900000000, -0.0060173800000000, -0.0116836700000000 ] - [ -0.0508486100000000, -0.0057545200000000, -0.0119576700000000 ] - [ -0.0510639000000000, -0.0057007800000000, -0.0120865600000000 ] - [ -0.0509526100000000, 0.0061531200000000, -0.0113686200000000 ] - [ -0.0507794300000000, 0.0054807100000000, -0.0120252700000000 ] - [ -0.0513226200000000, 0.0057549500000000, -0.0120673000000000 ] - [ -0.0508582000000000, 0.0056475600000000, -0.0120661100000000 ] - [ 0.0509696900000000, 0.0061347300000000, 0.0124815400000000 ] - [ 0.0507952600000000, 0.0053459500000000, 0.0116914400000000 ] - [ 0.0510397300000000, 0.0061572700000000, 0.0115992500000000 ] - [ 0.0507929900000000, 0.0053732900000000, 0.0122945200000000 ] - [ 0.0511136800000000, -0.0057491400000000, 0.0120357200000000 ] - [ 0.0507200800000000, -0.0056608000000000, 0.0120798600000000 ] - [ 0.0509231000000000, -0.0057244600000000, 0.0120437800000000 ] - [ 0.0508945700000000, -0.0056987400000000, 0.0120488500000000 ] - [ -0.0505219800000000, -0.0088682700000000, -0.0119281900000000 ] - [ -0.0508925100000000, -0.0054576200000000, -0.0120483900000000 ] - [ -0.0507914600000000, -0.0057016200000000, -0.0120163700000000 ] - [ -0.0509310600000000, -0.0057369700000000, -0.0120454800000000 ] - [ -0.0510897600000000, 0.0057065500000000, -0.0120848900000000 ] - [ -0.0507722200000000, 0.0057105900000000, -0.0120116900000000 ] - [ -0.0510796400000000, 0.0057106700000000, -0.0120412400000000 ] - [ -0.0507853400000000, 0.0057053700000000, -0.0120604000000000 ] - [ 0.0508861400000000, 0.0057155000000000, 0.0120645900000000 ] - [ 0.0509309600000000, 0.0056963700000000, 0.0120531000000000 ] - [ 0.0509205300000000, 0.0057082900000000, 0.0121484600000000 ] - [ 0.0509152000000000, 0.0056923500000000, 0.0120274500000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0011645700000000, 0.0126615500000000, -0.0088444000000000 ] - [ 0.0017540100000000, -0.0028602900000000, -0.0085648400000000 ] - [ 0.0018144200000000, -0.0011860900000000, -0.0085933600000000 ] - [ 0.0017560700000000, -0.0015533700000000, -0.0085648900000000 ] - [ -0.0014590700000000, -0.0014493300000000, 0.0087157300000000 ] - [ -0.0020507800000000, -0.0014458200000000, 0.0084686600000000 ] - [ -0.0017168800000000, -0.0014236400000000, 0.0086092500000000 ] - [ -0.0018314200000000, -0.0014227700000000, 0.0085887200000000 ] - [ -0.0016871100000000, 0.0014335400000000, 0.0085826700000000 ] - [ -0.0016853100000000, 0.0013905600000000, 0.0086283000000000 ] - [ -0.0018698900000000, 0.0015128700000000, 0.0084884400000000 ] - [ -0.0017349300000000, 0.0013715500000000, 0.0085979800000000 ] - [ 0.0014545900000000, 0.0016534300000000, -0.0078013500000000 ] - [ 0.0019616100000000, 0.0011004100000000, -0.0090932300000000 ] - [ 0.0018670700000000, 0.0016536800000000, -0.0092566500000000 ] - [ 0.0017647700000000, 0.0011006200000000, -0.0081928300000000 ] - [ 0.0001955100000000, 0.0014422600000000, 0.0040191400000000 ] - [ 0.0049622900000000, -0.0012390700000000, 0.0042395200000000 ] - [ 0.0037707500000000, 0.0002160500000000, 0.0042258000000000 ] - [ 0.0039983500000000, 0.0001177000000000, 0.0043476900000000 ] - [ 0.0002443900000000, -0.0000213100000000, -0.0042796800000000 ] - [ -0.0050978300000000, -0.0010150300000000, -0.0041996000000000 ] - [ -0.0040113900000000, 0.0004758000000000, -0.0041229100000000 ] - [ -0.0040589100000000, 0.0000473700000000, -0.0044246900000000 ] - [ -0.0038004300000000, 0.0004417100000000, -0.0033086100000000 ] - [ -0.0040969000000000, -0.0006723500000000, -0.0043683900000000 ] - [ -0.0043564100000000, 0.0003925000000000, -0.0044847300000000 ] - [ -0.0039692200000000, -0.0005139500000000, -0.0042329100000000 ] - [ 0.0043087100000000, -0.0003958700000000, 0.0048406700000000 ] - [ 0.0033677700000000, -0.0000489300000000, 0.0039526100000000 ] - [ 0.0040564700000000, -0.0003304200000000, 0.0040993300000000 ] - [ 0.0036051400000000, -0.0003740400000000, 0.0044460700000000 ] - [ 0.0018516800000000, -0.0014180900000000, -0.0086121000000000 ] - [ 0.0016727600000000, -0.0014174000000000, -0.0085898000000000 ] - [ 0.0017651900000000, -0.0014232600000000, -0.0085976200000000 ] - [ 0.0017269700000000, -0.0014229000000000, -0.0085933000000000 ] - [ -0.0011885600000000, -0.0081311900000000, 0.0086478100000000 ] - [ -0.0017407500000000, -0.0010513900000000, 0.0085958100000000 ] - [ -0.0016055600000000, -0.0014530200000000, 0.0086246300000000 ] - [ -0.0017566700000000, -0.0014137600000000, 0.0085953100000000 ] - [ -0.0019910000000000, 0.0013349100000000, 0.0084570900000000 ] - [ -0.0015893700000000, 0.0014735900000000, 0.0087115300000000 ] - [ -0.0020729200000000, 0.0013242400000000, 0.0086345600000000 ] - [ -0.0015572600000000, 0.0014710600000000, 0.0085444400000000 ] - [ 0.0017541700000000, 0.0014407200000000, -0.0085831500000000 ] - [ 0.0017711500000000, 0.0014007800000000, -0.0085961600000000 ] - [ 0.0017503100000000, 0.0014401900000000, -0.0085912600000000 ] - [ 0.0017536000000000, 0.0014007100000000, -0.0086005700000000 ] - [ 0.0041406500000000, 0.0001589100000000, 0.0044260500000000 ] - [ 0.0038975000000000, 0.0002661100000000, 0.0043249300000000 ] - [ 0.0039571600000000, 0.0002582600000000, 0.0042845800000000 ] - [ 0.0039824300000000, 0.0001841500000000, 0.0043193100000000 ] - [ -0.0041780400000000, 0.0002099700000000, -0.0043766000000000 ] - [ -0.0038652400000000, 0.0002318400000000, -0.0043255400000000 ] - [ -0.0039714400000000, 0.0002434300000000, -0.0043120700000000 ] - [ -0.0039757500000000, 0.0001768000000000, -0.0042985200000000 ] - [ -0.0039846700000000, -0.0002772100000000, -0.0042980000000000 ] - [ -0.0040079400000000, -0.0001399200000000, -0.0043164300000000 ] - [ -0.0039574700000000, -0.0002753000000000, -0.0042892100000000 ] - [ -0.0040085700000000, -0.0002028400000000, -0.0043022300000000 ] - [ 0.0039233000000000, -0.0001738000000000, 0.0043462200000000 ] - [ 0.0039832200000000, -0.0002738800000000, 0.0043031700000000 ] - [ 0.0039358000000000, -0.0001245600000000, 0.0043249000000000 ] - [ 0.0039706500000000, -0.0002537000000000, 0.0042932600000000 ] - [ 0.0540676400000000, -0.0003764000000000, -0.0059950800000000 ] - [ 0.0546095300000000, -0.0007979700000000, -0.0062300300000000 ] - [ 0.0546424200000000, -0.0009086500000000, -0.0062945100000000 ] - [ 0.0545722200000000, -0.0008123400000000, -0.0062376700000000 ] - [ -0.0560961400000000, -0.0002635800000000, 0.0062121900000000 ] - [ -0.0530186000000000, 0.0005021200000000, 0.0061213900000000 ] - [ -0.0546719500000000, -0.0008564100000000, 0.0062594800000000 ] - [ -0.0545038300000000, -0.0006830700000000, 0.0061913000000000 ] - [ -0.0543551300000000, 0.0004923500000000, 0.0065564200000000 ] - [ -0.0545253600000000, 0.0011986000000000, 0.0059691100000000 ] - [ -0.0539832200000000, 0.0002904200000000, 0.0063868800000000 ] - [ -0.0546650300000000, 0.0011896800000000, 0.0064764100000000 ] - [ 0.0545239300000000, 0.0008287000000000, -0.0062354300000000 ] - [ 0.0546048300000000, 0.0008704300000000, -0.0061658700000000 ] - [ 0.0545145400000000, 0.0008829300000000, -0.0061435500000000 ] - [ 0.0546053500000000, 0.0008933900000000, -0.0062684500000000 ] - [ 0.0539580300000000, -0.0019639500000000, -0.0063462200000000 ] - [ 0.0551064400000000, -0.0018229300000000, -0.0061351300000000 ] - [ 0.0545937500000000, -0.0008594200000000, -0.0062316900000000 ] - [ 0.0545147700000000, -0.0009205800000000, -0.0062402200000000 ] - [ -0.0546273800000000, -0.0009769500000000, 0.0062317400000000 ] - [ -0.0545715200000000, -0.0008167300000000, 0.0062515100000000 ] - [ -0.0545531000000000, -0.0008977400000000, 0.0062288400000000 ] - [ -0.0545688000000000, -0.0008448700000000, 0.0062219200000000 ] - [ -0.0545650100000000, 0.0008495300000000, 0.0062023500000000 ] - [ -0.0545642000000000, 0.0008874900000000, 0.0062405300000000 ] - [ -0.0545516700000000, 0.0008729800000000, 0.0062504800000000 ] - [ -0.0545537800000000, 0.0008759600000000, 0.0062301200000000 ] - [ 0.0549020800000000, 0.0007627100000000, -0.0065697900000000 ] - [ 0.0545156700000000, 0.0009147800000000, -0.0062062900000000 ] - [ 0.0546817800000000, 0.0007444800000000, -0.0058256400000000 ] - [ 0.0545477900000000, 0.0009253400000000, -0.0062922200000000 ] - [ 0.0531337900000000, -0.0155856500000000, 0.0116664000000000 ] - [ 0.0510425500000000, -0.0036286300000000, 0.0121454300000000 ] - [ 0.0511288000000000, -0.0060119500000000, 0.0120748900000000 ] - [ 0.0508449700000000, -0.0055235800000000, 0.0120205800000000 ] - [ -0.0521260700000000, -0.0055538500000000, -0.0118581900000000 ] - [ -0.0495362400000000, -0.0054147400000000, -0.0124138200000000 ] - [ -0.0509820100000000, -0.0056691700000000, -0.0121318900000000 ] - [ -0.0507679700000000, -0.0057267400000000, -0.0120024200000000 ] - [ -0.0508885400000000, 0.0052523500000000, -0.0127383400000000 ] - [ -0.0510454900000000, 0.0059456400000000, -0.0120583600000000 ] - [ -0.0505104700000000, 0.0056698000000000, -0.0120185300000000 ] - [ -0.0509720200000000, 0.0057779600000000, -0.0120227600000000 ] - [ 0.0508684000000000, 0.0053030100000000, 0.0116059800000000 ] - [ 0.0510398100000000, 0.0060789000000000, 0.0124077500000000 ] - [ 0.0507962800000000, 0.0052773900000000, 0.0124964900000000 ] - [ 0.0510416900000000, 0.0060478100000000, 0.0117921400000000 ] - [ 0.0507200000000000, -0.0056760100000000, 0.0120552300000000 ] - [ 0.0511128600000000, -0.0057655400000000, 0.0120082300000000 ] - [ 0.0509094800000000, -0.0056997600000000, 0.0120455600000000 ] - [ 0.0509382200000000, -0.0057274800000000, 0.0120410100000000 ] - [ -0.0511792400000000, -0.0025476700000000, -0.0121436000000000 ] - [ -0.0509486200000000, -0.0059680500000000, -0.0120434800000000 ] - [ -0.0510415500000000, -0.0057226200000000, -0.0120746500000000 ] - [ -0.0509032800000000, -0.0056888500000000, -0.0120461300000000 ] - [ -0.0507445900000000, 0.0057204700000000, -0.0120089300000000 ] - [ -0.0510632700000000, 0.0057132200000000, -0.0120782200000000 ] - [ -0.0507567400000000, 0.0057163200000000, -0.0120440900000000 ] - [ -0.0510493700000000, 0.0057188300000000, -0.0120296000000000 ] - [ 0.0509453400000000, 0.0057085200000000, 0.0120233000000000 ] - [ 0.0509012900000000, 0.0057295400000000, 0.0120377100000000 ] - [ 0.0509129600000000, 0.0057139800000000, 0.0119470500000000 ] - [ 0.0509167900000000, 0.0057334700000000, 0.0120638600000000 ]- atom: 1 displacement: [ -0.0019801980775065, 0.0000000000000000, 0.0098019801863623 ] forces: - [ 0.0132095100000000, -0.0017882700000000, -0.0192565000000000 ] - [ 0.0017537800000000, -0.0014531500000000, -0.0086094800000000 ] - [ 0.0014857200000000, -0.0014102600000000, -0.0072565800000000 ] - [ 0.0017699100000000, -0.0014545200000000, -0.0085678900000000 ] - [ -0.0018464600000000, -0.0014894500000000, 0.0085576300000000 ] - [ -0.0019088600000000, -0.0013614900000000, 0.0085451400000000 ] - [ -0.0017245800000000, -0.0014145700000000, 0.0086268900000000 ] - [ -0.0016889900000000, -0.0014176700000000, 0.0086337100000000 ] - [ -0.0016603600000000, 0.0014498700000000, 0.0087131600000000 ] - [ -0.0016995800000000, 0.0014040900000000, 0.0086031900000000 ] - [ -0.0020752100000000, 0.0015049100000000, 0.0083584200000000 ] - [ -0.0018141200000000, 0.0014247200000000, 0.0085893300000000 ] - [ 0.0015322600000000, 0.0007540600000000, -0.0083306200000000 ] - [ 0.0016369800000000, 0.0018087000000000, -0.0086005500000000 ] - [ 0.0018790500000000, 0.0022726000000000, -0.0082651300000000 ] - [ 0.0019398500000000, 0.0008953400000000, -0.0085447700000000 ] - [ 0.0024295300000000, -0.0004956400000000, 0.0031846300000000 ] - [ 0.0040986700000000, 0.0002665400000000, 0.0041671700000000 ] - [ 0.0041093400000000, 0.0002317600000000, 0.0051988700000000 ] - [ 0.0039084800000000, 0.0001785800000000, 0.0044259000000000 ] - [ -0.0058084600000000, 0.0009522900000000, -0.0048931600000000 ] - [ -0.0038562700000000, 0.0001192400000000, -0.0045090600000000 ] - [ -0.0039364500000000, 0.0001564300000000, -0.0039938700000000 ] - [ -0.0040955100000000, 0.0002545500000000, -0.0041465100000000 ] - [ -0.0016873800000000, -0.0011256400000000, -0.0040840500000000 ] - [ -0.0038794800000000, -0.0001887400000000, -0.0043930800000000 ] - [ -0.0052872400000000, 0.0006695900000000, -0.0039372000000000 ] - [ -0.0040827700000000, -0.0003257500000000, -0.0041513700000000 ] - [ 0.0041787400000000, -0.0004058500000000, 0.0042908900000000 ] - [ 0.0048751100000000, 0.0004971500000000, 0.0041932000000000 ] - [ 0.0037396100000000, 0.0000155100000000, 0.0043262100000000 ] - [ 0.0026986600000000, -0.0012509200000000, 0.0043774400000000 ] - [ 0.0017205200000000, -0.0014446700000000, -0.0086241000000000 ] - [ 0.0017319700000000, -0.0013872500000000, -0.0086217600000000 ] - [ 0.0017673200000000, -0.0014309100000000, -0.0085786700000000 ] - [ 0.0017649500000000, -0.0014192000000000, -0.0085789600000000 ] - [ -0.0093239300000000, -0.0014835200000000, 0.0146019500000000 ] - [ -0.0017801500000000, -0.0014255300000000, 0.0085729200000000 ] - [ -0.0016349400000000, -0.0014245500000000, 0.0083138100000000 ] - [ -0.0017401200000000, -0.0014228500000000, 0.0086456700000000 ] - [ -0.0020930600000000, 0.0015127600000000, 0.0085872700000000 ] - [ -0.0018733300000000, 0.0013430100000000, 0.0085906500000000 ] - [ -0.0013290200000000, 0.0013199400000000, 0.0086257700000000 ] - [ -0.0015732300000000, 0.0015121800000000, 0.0085852100000000 ] - [ 0.0018072200000000, 0.0014284900000000, -0.0085742800000000 ] - [ 0.0017550600000000, 0.0014185000000000, -0.0085941300000000 ] - [ 0.0016961200000000, 0.0014350200000000, -0.0085970400000000 ] - [ 0.0017213600000000, 0.0014192000000000, -0.0086013100000000 ] - [ 0.0040562400000000, 0.0000999700000000, 0.0043040500000000 ] - [ 0.0039398100000000, 0.0002185000000000, 0.0042981900000000 ] - [ 0.0039742800000000, 0.0001963300000000, 0.0043650600000000 ] - [ 0.0040012400000000, 0.0002226600000000, 0.0043399600000000 ] - [ -0.0039142100000000, 0.0003595800000000, -0.0043551800000000 ] - [ -0.0040094700000000, 0.0001931600000000, -0.0043495200000000 ] - [ -0.0039889100000000, 0.0002257500000000, -0.0043658600000000 ] - [ -0.0039615700000000, 0.0002080100000000, -0.0042734700000000 ] - [ -0.0040142500000000, -0.0002613600000000, -0.0042870700000000 ] - [ -0.0038572700000000, -0.0002598200000000, -0.0042783900000000 ] - [ -0.0039266800000000, -0.0001936800000000, -0.0043257900000000 ] - [ -0.0040097300000000, -0.0001756300000000, -0.0042879000000000 ] - [ 0.0040551500000000, -0.0001055200000000, 0.0043864600000000 ] - [ 0.0039518900000000, -0.0002306800000000, 0.0043308600000000 ] - [ 0.0038690700000000, -0.0002649400000000, 0.0042533300000000 ] - [ 0.0039887100000000, -0.0002224100000000, 0.0042593500000000 ] - [ 0.0538129500000000, -0.0010801100000000, -0.0058138800000000 ] - [ 0.0545838100000000, -0.0008650900000000, -0.0061667600000000 ] - [ 0.0545472000000000, -0.0008754400000000, -0.0064136900000000 ] - [ 0.0545464100000000, -0.0008975800000000, -0.0062812200000000 ] - [ -0.0545427600000000, -0.0005967700000000, 0.0065604900000000 ] - [ -0.0546781100000000, -0.0011306200000000, 0.0066023200000000 ] - [ -0.0545067500000000, -0.0008720400000000, 0.0059586400000000 ] - [ -0.0543375500000000, -0.0007310300000000, 0.0053445900000000 ] - [ -0.0555353600000000, 0.0006394900000000, 0.0052059200000000 ] - [ -0.0545321900000000, 0.0008752700000000, 0.0062548000000000 ] - [ -0.0528368200000000, 0.0009243400000000, 0.0060362200000000 ] - [ -0.0546706200000000, 0.0008951700000000, 0.0063313600000000 ] - [ 0.0545461100000000, 0.0008150500000000, -0.0061621400000000 ] - [ 0.0545906700000000, 0.0009287000000000, -0.0062308100000000 ] - [ 0.0546305300000000, 0.0009077600000000, -0.0062695200000000 ] - [ 0.0545700100000000, 0.0008701800000000, -0.0062415100000000 ] - [ 0.0545559200000000, -0.0007584800000000, -0.0062245500000000 ] - [ 0.0545673400000000, -0.0009653700000000, -0.0061926900000000 ] - [ 0.0545800900000000, -0.0008739700000000, -0.0063080700000000 ] - [ 0.0545272200000000, -0.0008573400000000, -0.0061284500000000 ] - [ -0.0544423600000000, -0.0009385900000000, 0.0061511900000000 ] - [ -0.0545507300000000, -0.0008632900000000, 0.0062452800000000 ] - [ -0.0545787100000000, -0.0008619100000000, 0.0061925800000000 ] - [ -0.0545739700000000, -0.0008702500000000, 0.0062090200000000 ] - [ -0.0545422500000000, 0.0008774200000000, 0.0062049400000000 ] - [ -0.0545615500000000, 0.0008463100000000, 0.0062336000000000 ] - [ -0.0545917600000000, 0.0008690300000000, 0.0062606900000000 ] - [ -0.0545798700000000, 0.0009018900000000, 0.0062351700000000 ] - [ 0.0536973000000000, 0.0012277200000000, -0.0053968000000000 ] - [ 0.0546235000000000, 0.0009076800000000, -0.0062514800000000 ] - [ 0.0549784500000000, 0.0005212000000000, -0.0051794800000000 ] - [ 0.0544998000000000, 0.0008482800000000, -0.0062423100000000 ] - [ 0.0481006100000000, -0.0050271300000000, 0.0177394800000000 ] - [ 0.0508665400000000, -0.0057221600000000, 0.0120480700000000 ] - [ 0.0510167500000000, -0.0056404300000000, 0.0111053900000000 ] - [ 0.0509210200000000, -0.0056569700000000, 0.0119841500000000 ] - [ -0.0506391700000000, -0.0059396800000000, -0.0118937400000000 ] - [ -0.0506527200000000, -0.0055705800000000, -0.0118609800000000 ] - [ -0.0509587200000000, -0.0056577900000000, -0.0121974900000000 ] - [ -0.0510192800000000, -0.0058414800000000, -0.0122176600000000 ] - [ -0.0513880600000000, 0.0060495900000000, -0.0115460700000000 ] - [ -0.0510180700000000, 0.0057361000000000, -0.0120105800000000 ] - [ -0.0497550100000000, 0.0055640500000000, -0.0123784700000000 ] - [ -0.0507993900000000, 0.0056987400000000, -0.0121004900000000 ] - [ 0.0507979900000000, 0.0061907700000000, 0.0120139200000000 ] - [ 0.0509505100000000, 0.0053200500000000, 0.0120338100000000 ] - [ 0.0510178800000000, 0.0049494200000000, 0.0121531200000000 ] - [ 0.0508622800000000, 0.0063845800000000, 0.0120449100000000 ] - [ 0.0509138900000000, -0.0057205900000000, 0.0120680600000000 ] - [ 0.0509304500000000, -0.0057706700000000, 0.0120544300000000 ] - [ 0.0508974800000000, -0.0057124400000000, 0.0120116000000000 ] - [ 0.0509080100000000, -0.0057466700000000, 0.0120132200000000 ] - [ -0.0497275300000000, -0.0055803200000000, -0.0145228000000000 ] - [ -0.0508771200000000, -0.0057080500000000, -0.0120069100000000 ] - [ -0.0509815000000000, -0.0056781800000000, -0.0119573500000000 ] - [ -0.0509447700000000, -0.0057061200000000, -0.0120879500000000 ] - [ -0.0507406800000000, 0.0056747400000000, -0.0120651300000000 ] - [ -0.0508486900000000, 0.0057917300000000, -0.0120561600000000 ] - [ -0.0511570900000000, 0.0057602200000000, -0.0120776400000000 ] - [ -0.0510307500000000, 0.0056801300000000, -0.0120644000000000 ] - [ 0.0507738400000000, 0.0056488300000000, 0.0120375100000000 ] - [ 0.0509289500000000, 0.0057209500000000, 0.0120278300000000 ] - [ 0.0509669300000000, 0.0057392400000000, 0.0120788400000000 ] - [ 0.0509250000000000, 0.0057179600000000, 0.0120869300000000 ]- atom: 1 displacement: [ 0.0019801980775065, 0.0000000000000000, -0.0098019801863623 ] forces: - [ -0.0095442000000000, -0.0010902600000000, 0.0020940300000000 ] - [ 0.0017511300000000, -0.0013917400000000, -0.0085855700000000 ] - [ 0.0020247700000000, -0.0014271000000000, -0.0099373400000000 ] - [ 0.0017381300000000, -0.0013921300000000, -0.0086250100000000 ] - [ -0.0016589800000000, -0.0013569200000000, 0.0086354900000000 ] - [ -0.0015968800000000, -0.0014798600000000, 0.0086482900000000 ] - [ -0.0017841300000000, -0.0014297100000000, 0.0085667000000000 ] - [ -0.0018214400000000, -0.0014267700000000, 0.0085587800000000 ] - [ -0.0018426700000000, 0.0013944200000000, 0.0084823400000000 ] - [ -0.0018076100000000, 0.0014388500000000, 0.0085913100000000 ] - [ -0.0014383800000000, 0.0013414500000000, 0.0088280300000000 ] - [ -0.0016953300000000, 0.0014192200000000, 0.0086026300000000 ] - [ 0.0019762600000000, 0.0020999100000000, -0.0088572000000000 ] - [ 0.0018710500000000, 0.0010287700000000, -0.0085869600000000 ] - [ 0.0016304900000000, 0.0005830900000000, -0.0089315700000000 ] - [ 0.0015684900000000, 0.0019403600000000, -0.0086535600000000 ] - [ 0.0055520900000000, 0.0009950600000000, 0.0054056600000000 ] - [ 0.0038484100000000, 0.0001581800000000, 0.0044456300000000 ] - [ 0.0038230700000000, 0.0001977400000000, 0.0034096200000000 ] - [ 0.0040312700000000, 0.0002509600000000, 0.0041883300000000 ] - [ -0.0021033500000000, -0.0005796900000000, -0.0037740900000000 ] - [ -0.0040846500000000, 0.0003149500000000, -0.0041079300000000 ] - [ -0.0040113100000000, 0.0002809100000000, -0.0046178800000000 ] - [ -0.0038527300000000, 0.0001720600000000, -0.0044665400000000 ] - [ -0.0062832300000000, 0.0007035600000000, -0.0044875300000000 ] - [ -0.0040656800000000, -0.0002443200000000, -0.0042158300000000 ] - [ -0.0026739800000000, -0.0010837100000000, -0.0046811700000000 ] - [ -0.0038603300000000, -0.0001048700000000, -0.0044642300000000 ] - [ 0.0037598700000000, -0.0000252000000000, 0.0043281000000000 ] - [ 0.0030483900000000, -0.0009320800000000, 0.0044298200000000 ] - [ 0.0042014100000000, -0.0004473600000000, 0.0042823100000000 ] - [ 0.0052252500000000, 0.0008037800000000, 0.0042300400000000 ] - [ 0.0017868900000000, -0.0013994800000000, -0.0085698800000000 ] - [ 0.0017777000000000, -0.0014565100000000, -0.0085715000000000 ] - [ 0.0017408500000000, -0.0014131000000000, -0.0086147700000000 ] - [ 0.0017410100000000, -0.0014250100000000, -0.0086146300000000 ] - [ 0.0055079600000000, -0.0013471000000000, 0.0025669100000000 ] - [ -0.0017274400000000, -0.0014193400000000, 0.0086208200000000 ] - [ -0.0018652600000000, -0.0014204500000000, 0.0088813700000000 ] - [ -0.0017642800000000, -0.0014210900000000, 0.0085484500000000 ] - [ -0.0014097900000000, 0.0013303200000000, 0.0086076400000000 ] - [ -0.0016317300000000, 0.0015018000000000, 0.0086032600000000 ] - [ -0.0021783800000000, 0.0015231400000000, 0.0085660500000000 ] - [ -0.0019301700000000, 0.0013327300000000, 0.0086086000000000 ] - [ 0.0017014000000000, 0.0014160100000000, -0.0086176700000000 ] - [ 0.0017517500000000, 0.0014255300000000, -0.0085990100000000 ] - [ 0.0018075900000000, 0.0014087400000000, -0.0085965000000000 ] - [ 0.0017830300000000, 0.0014246300000000, -0.0085930900000000 ] - [ 0.0038827700000000, 0.0003195900000000, 0.0043171300000000 ] - [ 0.0040010700000000, 0.0002096200000000, 0.0043171800000000 ] - [ 0.0039682700000000, 0.0002334200000000, 0.0042493000000000 ] - [ 0.0039418900000000, 0.0002070100000000, 0.0042737600000000 ] - [ -0.0040331100000000, 0.0000871500000000, -0.0042542300000000 ] - [ -0.0039338400000000, 0.0002364000000000, -0.0042626200000000 ] - [ -0.0039524100000000, 0.0002049600000000, -0.0042480700000000 ] - [ -0.0039808900000000, 0.0002247400000000, -0.0043381700000000 ] - [ -0.0039275300000000, -0.0001696900000000, -0.0043254700000000 ] - [ -0.0040848200000000, -0.0001706100000000, -0.0043345600000000 ] - [ -0.0040122600000000, -0.0002328100000000, -0.0042916300000000 ] - [ -0.0039300100000000, -0.0002534400000000, -0.0043273300000000 ] - [ 0.0038871800000000, -0.0003229100000000, 0.0042296900000000 ] - [ 0.0039919100000000, -0.0002020700000000, 0.0042823800000000 ] - [ 0.0040757800000000, -0.0001690600000000, 0.0043477100000000 ] - [ 0.0039554700000000, -0.0002109700000000, 0.0043519000000000 ] - [ 0.0552973300000000, -0.0006627100000000, -0.0066333000000000 ] - [ 0.0545485600000000, -0.0008735700000000, -0.0062911800000000 ] - [ 0.0545910400000000, -0.0008641300000000, -0.0060473800000000 ] - [ 0.0545891700000000, -0.0008421000000000, -0.0061787200000000 ] - [ -0.0545847300000000, -0.0011393300000000, 0.0058968800000000 ] - [ -0.0544498700000000, -0.0006180100000000, 0.0058558900000000 ] - [ -0.0546278500000000, -0.0008694700000000, 0.0065004900000000 ] - [ -0.0547946300000000, -0.0009953000000000, 0.0071134800000000 ] - [ -0.0535809700000000, 0.0010943300000000, 0.0072424100000000 ] - [ -0.0546023600000000, 0.0008653000000000, 0.0062023100000000 ] - [ -0.0562898000000000, 0.0008022300000000, 0.0064605800000000 ] - [ -0.0544648100000000, 0.0008445900000000, 0.0061306800000000 ] - [ 0.0545847100000000, 0.0009295800000000, -0.0063038100000000 ] - [ 0.0545433500000000, 0.0008090600000000, -0.0062293100000000 ] - [ 0.0545049100000000, 0.0008325200000000, -0.0061877400000000 ] - [ 0.0545644900000000, 0.0008700200000000, -0.0062156900000000 ] - [ 0.0545771800000000, -0.0009795800000000, -0.0062342800000000 ] - [ 0.0545645100000000, -0.0007726500000000, -0.0062670600000000 ] - [ 0.0545536400000000, -0.0008665000000000, -0.0061522600000000 ] - [ 0.0546055700000000, -0.0008823700000000, -0.0063310700000000 ] - [ -0.0546885900000000, -0.0008022300000000, 0.0063061200000000 ] - [ -0.0545834900000000, -0.0008761100000000, 0.0062139600000000 ] - [ -0.0545556700000000, -0.0008775400000000, 0.0062673100000000 ] - [ -0.0545605000000000, -0.0008697300000000, 0.0062504800000000 ] - [ -0.0545927300000000, 0.0008624400000000, 0.0062536800000000 ] - [ -0.0545731600000000, 0.0008940100000000, 0.0062254600000000 ] - [ -0.0545423300000000, 0.0008714700000000, 0.0062013900000000 ] - [ -0.0545538800000000, 0.0008381300000000, 0.0062248600000000 ] - [ 0.0554399500000000, 0.0005098900000000, -0.0070663500000000 ] - [ 0.0545102900000000, 0.0008327300000000, -0.0062089600000000 ] - [ 0.0541572100000000, 0.0012171400000000, -0.0072735800000000 ] - [ 0.0546330200000000, 0.0008910600000000, -0.0062157400000000 ] - [ 0.0537309100000000, -0.0063865700000000, 0.0063570600000000 ] - [ 0.0509649800000000, -0.0057016800000000, 0.0120445600000000 ] - [ 0.0508231500000000, -0.0057918200000000, 0.0129850100000000 ] - [ 0.0509135000000000, -0.0057646500000000, 0.0121072000000000 ] - [ -0.0511944900000000, -0.0054856600000000, -0.0121910300000000 ] - [ -0.0511780900000000, -0.0058537000000000, -0.0122279200000000 ] - [ -0.0508715500000000, -0.0057673800000000, -0.0118933400000000 ] - [ -0.0508066700000000, -0.0055819100000000, -0.0118755700000000 ] - [ -0.0504402300000000, 0.0053656400000000, -0.0125719500000000 ] - [ -0.0508149300000000, 0.0056913400000000, -0.0120839500000000 ] - [ -0.0520590000000000, 0.0058592000000000, -0.0117083200000000 ] - [ -0.0510322700000000, 0.0057266200000000, -0.0119858100000000 ] - [ 0.0510386300000000, 0.0052268100000000, 0.0120706200000000 ] - [ 0.0508854300000000, 0.0061124300000000, 0.0120512900000000 ] - [ 0.0508149700000000, 0.0064661200000000, 0.0119413200000000 ] - [ 0.0509721000000000, 0.0050511500000000, 0.0120523800000000 ] - [ 0.0509188700000000, -0.0057041900000000, 0.0120201700000000 ] - [ 0.0509019000000000, -0.0056544000000000, 0.0120354900000000 ] - [ 0.0509357600000000, -0.0057120500000000, 0.0120788500000000 ] - [ 0.0509252100000000, -0.0056786200000000, 0.0120792400000000 ] - [ -0.0519832900000000, -0.0058371700000000, -0.0095483000000000 ] - [ -0.0509551600000000, -0.0057166700000000, -0.0120862000000000 ] - [ -0.0508575200000000, -0.0057471600000000, -0.0121360300000000 ] - [ -0.0508903900000000, -0.0057187600000000, -0.0120048800000000 ] - [ -0.0510942100000000, 0.0057509500000000, -0.0120307500000000 ] - [ -0.0509872700000000, 0.0056333200000000, -0.0120359000000000 ] - [ -0.0506792900000000, 0.0056651200000000, -0.0120056300000000 ] - [ -0.0508051200000000, 0.0057455500000000, -0.0120288700000000 ] - [ 0.0510592100000000, 0.0057764000000000, 0.0120525600000000 ] - [ 0.0509036000000000, 0.0057042200000000, 0.0120627400000000 ] - [ 0.0508677500000000, 0.0056833300000000, 0.0120135100000000 ] - [ 0.0509081300000000, 0.0057073500000000, 0.0120051400000000 ]- atom: 17 displacement: [ 0.0099999230375928, 0.0000000000000000, -0.0000392331775533 ] forces: - [ 0.0100046900000000, 0.0023938400000000, -0.0085282600000000 ] - [ 0.0013852200000000, -0.0024322200000000, -0.0085421100000000 ] - [ 0.0015159900000000, -0.0012222400000000, -0.0085023100000000 ] - [ 0.0016415700000000, -0.0014503600000000, -0.0086826100000000 ] - [ -0.0020346700000000, -0.0025338700000000, 0.0086558400000000 ] - [ 0.0049767000000000, 0.0027652900000000, 0.0080817400000000 ] - [ -0.0018191200000000, -0.0015085300000000, 0.0084591800000000 ] - [ -0.0018767200000000, -0.0014630000000000, 0.0086082300000000 ] - [ -0.0001823700000000, 0.0012589200000000, 0.0112447500000000 ] - [ -0.0019452500000000, 0.0015452400000000, 0.0086537000000000 ] - [ -0.0013813500000000, 0.0018039500000000, 0.0073405700000000 ] - [ -0.0017906800000000, 0.0014205300000000, 0.0084743300000000 ] - [ 0.0018416600000000, 0.0015102700000000, -0.0088122900000000 ] - [ 0.0018236400000000, 0.0010533100000000, -0.0098764200000000 ] - [ 0.0016253700000000, 0.0017619100000000, -0.0084102300000000 ] - [ 0.0009916300000000, 0.0008222100000000, -0.0078151600000000 ] - [ -0.0617959500000000, -0.0649276900000000, 0.0303637200000000 ] - [ 0.0026641100000000, 0.0002215300000000, 0.0046698600000000 ] - [ 0.0034166400000000, 0.0001740600000000, 0.0038503900000000 ] - [ 0.0036522800000000, 0.0001949400000000, 0.0041717900000000 ] - [ -0.0100467500000000, 0.0021343700000000, -0.0019231200000000 ] - [ -0.0101067100000000, 0.0022267200000000, -0.0035051700000000 ] - [ -0.0044067400000000, 0.0002648900000000, -0.0045978900000000 ] - [ -0.0044078800000000, 0.0002155600000000, -0.0046813100000000 ] - [ -0.0064354300000000, -0.0002393900000000, -0.0084391300000000 ] - [ -0.0048864500000000, -0.0003046400000000, -0.0044855700000000 ] - [ -0.0058205800000000, -0.0003971400000000, -0.0051239300000000 ] - [ -0.0043229300000000, 0.0001196200000000, -0.0045708700000000 ] - [ 0.0033497700000000, -0.0001222500000000, 0.0041042100000000 ] - [ 0.0017142100000000, 0.0003093000000000, 0.0031156300000000 ] - [ 0.0033502100000000, -0.0002070100000000, 0.0042113300000000 ] - [ 0.0017135300000000, -0.0001324200000000, 0.0004473800000000 ] - [ 0.0023091000000000, -0.0013490300000000, -0.0085165800000000 ] - [ 0.0028523700000000, -0.0015905800000000, -0.0082870800000000 ] - [ 0.0018878900000000, -0.0014331000000000, -0.0085396200000000 ] - [ 0.0019514600000000, -0.0014081600000000, -0.0085543100000000 ] - [ -0.0005244900000000, -0.0016296400000000, 0.0089050500000000 ] - [ -0.0011361500000000, -0.0013155400000000, 0.0086826700000000 ] - [ -0.0015033900000000, -0.0014224600000000, 0.0086283600000000 ] - [ -0.0016435200000000, -0.0014268800000000, 0.0086278200000000 ] - [ -0.0015078400000000, 0.0014358000000000, 0.0086014600000000 ] - [ -0.0012787000000000, 0.0014587300000000, 0.0088087100000000 ] - [ -0.0015644000000000, 0.0014102100000000, 0.0086798300000000 ] - [ -0.0014485900000000, 0.0014597500000000, 0.0086173600000000 ] - [ 0.0023986300000000, 0.0013871800000000, -0.0085695700000000 ] - [ 0.0019118900000000, 0.0014211200000000, -0.0085471200000000 ] - [ 0.0022695100000000, 0.0013751300000000, -0.0084080200000000 ] - [ 0.0019640800000000, 0.0014334500000000, -0.0085743800000000 ] - [ 0.0046598500000000, 0.0002469000000000, 0.0041293200000000 ] - [ 0.0046610900000000, 0.0003038000000000, 0.0042222100000000 ] - [ 0.0042210000000000, 0.0002352000000000, 0.0043569200000000 ] - [ 0.0042213100000000, 0.0002185800000000, 0.0043902400000000 ] - [ -0.0032083800000000, 0.0001247900000000, -0.0044818100000000 ] - [ -0.0034103600000000, 0.0001699500000000, -0.0043841200000000 ] - [ -0.0036733000000000, 0.0002035400000000, -0.0041875800000000 ] - [ -0.0037592100000000, 0.0002030700000000, -0.0042646900000000 ] - [ -0.0036597300000000, -0.0002454900000000, -0.0042623500000000 ] - [ -0.0035192100000000, -0.0001341200000000, -0.0042055700000000 ] - [ -0.0036749800000000, -0.0002232700000000, -0.0042535100000000 ] - [ -0.0035763300000000, -0.0002124000000000, -0.0042393300000000 ] - [ 0.0043641700000000, -0.0002632100000000, 0.0044100300000000 ] - [ 0.0043060500000000, -0.0002221600000000, 0.0042903500000000 ] - [ 0.0043652100000000, -0.0002083000000000, 0.0044554400000000 ] - [ 0.0043055700000000, -0.0002184000000000, 0.0043937500000000 ] - [ 0.0643336600000000, -0.0055443600000000, -0.0077094300000000 ] - [ 0.0542040400000000, -0.0015089800000000, -0.0062083000000000 ] - [ 0.0547773300000000, -0.0007726700000000, -0.0063620100000000 ] - [ 0.0546856500000000, -0.0009928200000000, -0.0062300600000000 ] - [ -0.0552100700000000, -0.0017824800000000, 0.0063676600000000 ] - [ -0.0492888100000000, -0.0020859300000000, 0.0061904100000000 ] - [ -0.0544691100000000, -0.0008783800000000, 0.0062585000000000 ] - [ -0.0543165900000000, -0.0007117800000000, 0.0062912000000000 ] - [ -0.0541800000000000, 0.0007752900000000, 0.0068072300000000 ] - [ -0.0545128200000000, 0.0008878400000000, 0.0064025400000000 ] - [ -0.0533322300000000, 0.0009192800000000, 0.0061945500000000 ] - [ -0.0543070200000000, 0.0007684500000000, 0.0061229500000000 ] - [ 0.0548964500000000, 0.0011785700000000, -0.0063512900000000 ] - [ 0.0548716900000000, 0.0003243200000000, -0.0069269800000000 ] - [ 0.0546381800000000, 0.0013699800000000, -0.0057306500000000 ] - [ 0.0545393300000000, 0.0006537800000000, -0.0058759700000000 ] - [ 0.0542958800000000, -0.0010387600000000, -0.0062547900000000 ] - [ 0.0540997300000000, -0.0008619800000000, -0.0062323800000000 ] - [ 0.0544671200000000, -0.0008978600000000, -0.0062302000000000 ] - [ 0.0544118800000000, -0.0008584400000000, -0.0062165100000000 ] - [ -0.0550723100000000, -0.0007657300000000, 0.0062807400000000 ] - [ -0.0548099200000000, -0.0009601800000000, 0.0062393600000000 ] - [ -0.0547394000000000, -0.0008141500000000, 0.0062105500000000 ] - [ -0.0546497100000000, -0.0008968200000000, 0.0062259300000000 ] - [ -0.0546816000000000, 0.0009266300000000, 0.0061593500000000 ] - [ -0.0547439200000000, 0.0007342300000000, 0.0061194200000000 ] - [ -0.0547420800000000, 0.0008922500000000, 0.0062644400000000 ] - [ -0.0548519100000000, 0.0007604100000000, 0.0063469000000000 ] - [ 0.0542187600000000, 0.0008909100000000, -0.0060760600000000 ] - [ 0.0543707000000000, 0.0009486500000000, -0.0061653000000000 ] - [ 0.0544171400000000, 0.0009022900000000, -0.0063217700000000 ] - [ 0.0544587800000000, 0.0009106500000000, -0.0063246200000000 ] - [ 0.0755922800000000, 0.0248120900000000, 0.0051239900000000 ] - [ 0.0516202000000000, -0.0040314400000000, 0.0124097300000000 ] - [ 0.0515329300000000, -0.0058010300000000, 0.0122350000000000 ] - [ 0.0511694400000000, -0.0056813500000000, 0.0122335900000000 ] - [ -0.0503961700000000, -0.0042340800000000, -0.0122139300000000 ] - [ -0.0264128000000000, 0.0233261300000000, -0.0261529400000000 ] - [ -0.0505691600000000, -0.0056468100000000, -0.0118333100000000 ] - [ -0.0505355800000000, -0.0058183800000000, -0.0119023300000000 ] - [ -0.0488503200000000, 0.0061157800000000, -0.0130634200000000 ] - [ -0.0504358800000000, 0.0056391200000000, -0.0118855600000000 ] - [ -0.0501271200000000, 0.0057219600000000, -0.0109163900000000 ] - [ -0.0506196300000000, 0.0057364200000000, -0.0119227000000000 ] - [ 0.0511219500000000, 0.0052507500000000, 0.0127026900000000 ] - [ 0.0516453300000000, 0.0062702600000000, 0.0127566500000000 ] - [ 0.0517092800000000, 0.0053495500000000, 0.0116930600000000 ] - [ 0.0526274900000000, 0.0053543100000000, 0.0129731700000000 ] - [ 0.0502535900000000, -0.0056061800000000, 0.0119988800000000 ] - [ 0.0495649300000000, -0.0056709700000000, 0.0119246600000000 ] - [ 0.0506678200000000, -0.0056732400000000, 0.0119738300000000 ] - [ 0.0506318600000000, -0.0056941700000000, 0.0119652400000000 ] - [ -0.0524012300000000, -0.0057755200000000, -0.0121489800000000 ] - [ -0.0516425300000000, -0.0056848200000000, -0.0121608300000000 ] - [ -0.0512915600000000, -0.0057552100000000, -0.0121381100000000 ] - [ -0.0511175300000000, -0.0057224600000000, -0.0120942100000000 ] - [ -0.0512643600000000, 0.0057182800000000, -0.0120968100000000 ] - [ -0.0515295500000000, 0.0057507300000000, -0.0121640400000000 ] - [ -0.0511990700000000, 0.0056931400000000, -0.0121193400000000 ] - [ -0.0513151500000000, 0.0057902400000000, -0.0121170300000000 ] - [ 0.0502994100000000, 0.0056737200000000, 0.0119357100000000 ] - [ 0.0506566000000000, 0.0056824900000000, 0.0120012000000000 ] - [ 0.0502650400000000, 0.0057061400000000, 0.0118936400000000 ] - [ 0.0506023900000000, 0.0056921200000000, 0.0119633300000000 ]- atom: 17 displacement: [ -0.0099999230375928, 0.0000000000000000, 0.0000392331775533 ] forces: - [ -0.0064637100000000, -0.0051459600000000, -0.0086777600000000 ] - [ 0.0021144400000000, -0.0004226000000000, -0.0086514100000000 ] - [ 0.0019894900000000, -0.0016220700000000, -0.0086916600000000 ] - [ 0.0018633500000000, -0.0013949300000000, -0.0085114600000000 ] - [ -0.0014668600000000, -0.0003058400000000, 0.0085373200000000 ] - [ -0.0084961600000000, -0.0056924200000000, 0.0091358500000000 ] - [ -0.0016866000000000, -0.0013358500000000, 0.0087360900000000 ] - [ -0.0016291000000000, -0.0013828800000000, 0.0085854000000000 ] - [ -0.0033141800000000, 0.0015818600000000, 0.0059269300000000 ] - [ -0.0015610800000000, 0.0012999600000000, 0.0085417400000000 ] - [ -0.0021269200000000, 0.0010366500000000, 0.0098600600000000 ] - [ -0.0017151900000000, 0.0014257800000000, 0.0087166000000000 ] - [ 0.0016603000000000, 0.0013355100000000, -0.0083790800000000 ] - [ 0.0016807700000000, 0.0017888300000000, -0.0073284700000000 ] - [ 0.0018799100000000, 0.0010850300000000, -0.0087859700000000 ] - [ 0.0025040600000000, 0.0020171000000000, -0.0093732100000000 ] - [ 0.0698651200000000, 0.0651501800000000, -0.0222221900000000 ] - [ 0.0052773600000000, 0.0002069700000000, 0.0039444000000000 ] - [ 0.0045241200000000, 0.0002559000000000, 0.0047646500000000 ] - [ 0.0042893600000000, 0.0002359400000000, 0.0044420000000000 ] - [ 0.0021530100000000, -0.0017474000000000, -0.0067284200000000 ] - [ 0.0021059500000000, -0.0017529600000000, -0.0050976700000000 ] - [ -0.0035361000000000, 0.0001672400000000, -0.0040119500000000 ] - [ -0.0035366600000000, 0.0002152200000000, -0.0039347800000000 ] - [ -0.0015170300000000, -0.0002056700000000, -0.0001310700000000 ] - [ -0.0030600600000000, -0.0001281800000000, -0.0041262400000000 ] - [ -0.0021186100000000, -0.0000290300000000, -0.0034869400000000 ] - [ -0.0036179600000000, -0.0005449000000000, -0.0040486100000000 ] - [ 0.0045935900000000, -0.0003123300000000, 0.0045129800000000 ] - [ 0.0062076500000000, -0.0007221900000000, 0.0055112900000000 ] - [ 0.0045934200000000, -0.0002230900000000, 0.0043994200000000 ] - [ 0.0062267500000000, -0.0003124300000000, 0.0081320800000000 ] - [ 0.0011971500000000, -0.0014953300000000, -0.0086774700000000 ] - [ 0.0006576400000000, -0.0012494900000000, -0.0089075600000000 ] - [ 0.0016193400000000, -0.0014113900000000, -0.0086539800000000 ] - [ 0.0015558100000000, -0.0014363600000000, -0.0086391000000000 ] - [ -0.0029807600000000, -0.0012216900000000, 0.0082893900000000 ] - [ -0.0023680000000000, -0.0015285900000000, 0.0085114000000000 ] - [ -0.0020027000000000, -0.0014218800000000, 0.0085653100000000 ] - [ -0.0018626600000000, -0.0014179600000000, 0.0085659200000000 ] - [ -0.0019994200000000, 0.0014087600000000, 0.0085918600000000 ] - [ -0.0022258100000000, 0.0013860900000000, 0.0083867500000000 ] - [ -0.0019456500000000, 0.0014344400000000, 0.0085134300000000 ] - [ -0.0020566800000000, 0.0013849900000000, 0.0085763600000000 ] - [ 0.0011070100000000, 0.0014582300000000, -0.0086227200000000 ] - [ 0.0015952600000000, 0.0014232300000000, -0.0086466900000000 ] - [ 0.0012357800000000, 0.0014697900000000, -0.0087866200000000 ] - [ 0.0015428600000000, 0.0014110100000000, -0.0086190400000000 ] - [ 0.0032819100000000, 0.0001879600000000, 0.0044827900000000 ] - [ 0.0032831800000000, 0.0001229400000000, 0.0043916000000000 ] - [ 0.0037213100000000, 0.0001956000000000, 0.0042578300000000 ] - [ 0.0037214200000000, 0.0002116800000000, 0.0042237000000000 ] - [ -0.0047337700000000, 0.0003079000000000, -0.0041323700000000 ] - [ -0.0045308900000000, 0.0002607700000000, -0.0042293400000000 ] - [ -0.0042685600000000, 0.0002272700000000, -0.0044259900000000 ] - [ -0.0041835200000000, 0.0002288600000000, -0.0043480400000000 ] - [ -0.0042821000000000, -0.0001857400000000, -0.0043519500000000 ] - [ -0.0044218800000000, -0.0002962700000000, -0.0044094000000000 ] - [ -0.0042664700000000, -0.0002052200000000, -0.0043608000000000 ] - [ -0.0043662400000000, -0.0002197200000000, -0.0043730600000000 ] - [ 0.0035784000000000, -0.0001660400000000, 0.0042035100000000 ] - [ 0.0036382100000000, -0.0002114100000000, 0.0043222500000000 ] - [ 0.0035778900000000, -0.0002233300000000, 0.0041578100000000 ] - [ 0.0036373500000000, -0.0002138700000000, 0.0042200200000000 ] - [ 0.0445312400000000, 0.0040682300000000, -0.0046706300000000 ] - [ 0.0549202000000000, -0.0002492600000000, -0.0062501600000000 ] - [ 0.0543577200000000, -0.0009666700000000, -0.0061015000000000 ] - [ 0.0544492900000000, -0.0007467000000000, -0.0062294500000000 ] - [ -0.0539128200000000, 0.0000687200000000, 0.0060920600000000 ] - [ -0.0597117400000000, 0.0001990700000000, 0.0062621100000000 ] - [ -0.0546660900000000, -0.0008611500000000, 0.0062006200000000 ] - [ -0.0548174000000000, -0.0010268900000000, 0.0061701900000000 ] - [ -0.0549519000000000, 0.0009602900000000, 0.0056551300000000 ] - [ -0.0546207100000000, 0.0008533000000000, 0.0060559200000000 ] - [ -0.0557966000000000, 0.0008193900000000, 0.0062888200000000 ] - [ -0.0548261400000000, 0.0009690100000000, 0.0063370700000000 ] - [ 0.0542321600000000, 0.0005614700000000, -0.0061100100000000 ] - [ 0.0542623600000000, 0.0014144000000000, -0.0055367900000000 ] - [ 0.0544960800000000, 0.0003656200000000, -0.0067326300000000 ] - [ 0.0545920500000000, 0.0010851800000000, -0.0065777200000000 ] - [ 0.0548378300000000, -0.0007011600000000, -0.0062040600000000 ] - [ 0.0550336500000000, -0.0008783600000000, -0.0062260100000000 ] - [ 0.0546676300000000, -0.0008415400000000, -0.0062302500000000 ] - [ 0.0547218000000000, -0.0008806500000000, -0.0062426400000000 ] - [ -0.0540633100000000, -0.0009726800000000, 0.0061775900000000 ] - [ -0.0543257700000000, -0.0007784600000000, 0.0062205600000000 ] - [ -0.0543958000000000, -0.0009250000000000, 0.0062486000000000 ] - [ -0.0544855000000000, -0.0008422100000000, 0.0062335400000000 ] - [ -0.0544535800000000, 0.0008116900000000, 0.0063002400000000 ] - [ -0.0543914600000000, 0.0010056100000000, 0.0063406400000000 ] - [ -0.0543938800000000, 0.0008455400000000, 0.0061947000000000 ] - [ -0.0542832100000000, 0.0009795000000000, 0.0061120200000000 ] - [ 0.0549154700000000, 0.0008462600000000, -0.0063827800000000 ] - [ 0.0547633000000000, 0.0007916300000000, -0.0062939400000000 ] - [ 0.0547178800000000, 0.0008374900000000, -0.0061380200000000 ] - [ 0.0546756600000000, 0.0008280000000000, -0.0061351100000000 ] - [ 0.0265185900000000, -0.0349948400000000, 0.0187452600000000 ] - [ 0.0502218700000000, -0.0073861400000000, 0.0116767400000000 ] - [ 0.0503016800000000, -0.0056259900000000, 0.0118546000000000 ] - [ 0.0506640300000000, -0.0057432900000000, 0.0118574000000000 ] - [ -0.0514445000000000, -0.0071928900000000, -0.0118688200000000 ] - [ -0.0756788200000000, -0.0358896600000000, 0.0025848200000000 ] - [ -0.0512645900000000, -0.0057787700000000, -0.0122589700000000 ] - [ -0.0512958500000000, -0.0056071000000000, -0.0121884600000000 ] - [ -0.0529747400000000, 0.0053029600000000, -0.0109704000000000 ] - [ -0.0513967200000000, 0.0057864900000000, -0.0122041000000000 ] - [ -0.0517076600000000, 0.0057117700000000, -0.0131727600000000 ] - [ -0.0512136100000000, 0.0056866400000000, -0.0121634700000000 ] - [ 0.0507144300000000, 0.0061779500000000, 0.0113790100000000 ] - [ 0.0501933500000000, 0.0051575600000000, 0.0113385000000000 ] - [ 0.0501224300000000, 0.0060746800000000, 0.0124088200000000 ] - [ 0.0492210400000000, 0.0060672600000000, 0.0111324500000000 ] - [ 0.0515770400000000, -0.0058201600000000, 0.0120926300000000 ] - [ 0.0522599000000000, -0.0057509300000000, 0.0121637000000000 ] - [ 0.0511643000000000, -0.0057520700000000, 0.0121144000000000 ] - [ 0.0511990900000000, -0.0057306200000000, 0.0121234100000000 ] - [ -0.0494281800000000, -0.0056523600000000, -0.0119396900000000 ] - [ -0.0501896800000000, -0.0057387900000000, -0.0119301400000000 ] - [ -0.0505418800000000, -0.0056700900000000, -0.0119527800000000 ] - [ -0.0507152100000000, -0.0057025600000000, -0.0119968000000000 ] - [ -0.0505663800000000, 0.0057058700000000, -0.0119928400000000 ] - [ -0.0503062000000000, 0.0056758900000000, -0.0119236100000000 ] - [ -0.0506336900000000, 0.0057316400000000, -0.0119674600000000 ] - [ -0.0505174800000000, 0.0056353400000000, -0.0119726400000000 ] - [ 0.0515319200000000, 0.0057510600000000, 0.0121538000000000 ] - [ 0.0511738300000000, 0.0057425900000000, 0.0120895200000000 ] - [ 0.0515675800000000, 0.0057197500000000, 0.0121966500000000 ] - [ 0.0512278500000000, 0.0057324300000000, 0.0121274300000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0112607700000000, -0.0025952600000000, -0.0074474400000000 ] - [ 0.0013483700000000, 0.0000334200000000, -0.0086244800000000 ] - [ 0.0018099300000000, -0.0014230000000000, -0.0085691500000000 ] - [ 0.0016668400000000, -0.0013259200000000, -0.0086521200000000 ] - [ -0.0022705700000000, -0.0001928100000000, 0.0085926000000000 ] - [ 0.0070770500000000, -0.0012399500000000, 0.0096134000000000 ] - [ -0.0017844100000000, -0.0012534500000000, 0.0085482200000000 ] - [ -0.0017480000000000, -0.0016829400000000, 0.0086610900000000 ] - [ -0.0024560000000000, 0.0007562100000000, 0.0075210100000000 ] - [ -0.0017323400000000, 0.0018791000000000, 0.0086298100000000 ] - [ -0.0016387600000000, 0.0008126200000000, 0.0095139600000000 ] - [ -0.0017267000000000, 0.0017224000000000, 0.0084916100000000 ] - [ 0.0021823700000000, 0.0015354800000000, -0.0087458100000000 ] - [ 0.0014222700000000, 0.0015842900000000, -0.0076148100000000 ] - [ 0.0023116400000000, 0.0015991100000000, -0.0082911500000000 ] - [ 0.0009596200000000, 0.0012641600000000, -0.0094866700000000 ] - [ -0.0610613900000000, -0.1458201500000000, 0.0480221300000000 ] - [ 0.0039787700000000, 0.0019250500000000, 0.0041851000000000 ] - [ 0.0039300500000000, -0.0002476700000000, 0.0042224800000000 ] - [ 0.0039510500000000, 0.0006376100000000, 0.0042425700000000 ] - [ -0.0059392000000000, 0.0147705100000000, -0.0008431700000000 ] - [ -0.0059176700000000, 0.0145618500000000, -0.0053850100000000 ] - [ -0.0039722800000000, 0.0002442400000000, -0.0045394800000000 ] - [ -0.0040195700000000, 0.0002454000000000, -0.0041994300000000 ] - [ -0.0040175500000000, 0.0018149300000000, -0.0126476300000000 ] - [ -0.0040569600000000, 0.0006029600000000, -0.0038354500000000 ] - [ -0.0041503300000000, -0.0007081200000000, -0.0028794900000000 ] - [ -0.0036439200000000, 0.0008888900000000, -0.0048605800000000 ] - [ 0.0039641600000000, 0.0006481300000000, 0.0041720800000000 ] - [ 0.0038852200000000, -0.0013971500000000, 0.0064508200000000 ] - [ 0.0038765500000000, 0.0006492500000000, 0.0046107900000000 ] - [ 0.0034263200000000, -0.0014064800000000, -0.0026699800000000 ] - [ 0.0015202500000000, -0.0014736200000000, -0.0086413900000000 ] - [ 0.0030026600000000, -0.0013716200000000, -0.0084588000000000 ] - [ 0.0016678600000000, -0.0013909300000000, -0.0086068800000000 ] - [ 0.0018661200000000, -0.0014665500000000, -0.0085944200000000 ] - [ -0.0004327500000000, -0.0014104100000000, 0.0087246300000000 ] - [ -0.0020180700000000, -0.0014406900000000, 0.0085655000000000 ] - [ -0.0017047700000000, -0.0014500500000000, 0.0085965500000000 ] - [ -0.0017790600000000, -0.0013836400000000, 0.0085995700000000 ] - [ -0.0016237700000000, 0.0014831300000000, 0.0085762000000000 ] - [ -0.0019979400000000, 0.0013482500000000, 0.0085018300000000 ] - [ -0.0016189200000000, 0.0014830700000000, 0.0086467900000000 ] - [ -0.0020883600000000, 0.0014109000000000, 0.0085693800000000 ] - [ 0.0015259200000000, 0.0013292500000000, -0.0085919000000000 ] - [ 0.0017847200000000, 0.0014609100000000, -0.0085841700000000 ] - [ 0.0016012700000000, 0.0013815000000000, -0.0087397300000000 ] - [ 0.0017984600000000, 0.0014802700000000, -0.0085730400000000 ] - [ 0.0040628500000000, 0.0004777100000000, 0.0042279600000000 ] - [ 0.0040008200000000, 0.0004795300000000, 0.0043214600000000 ] - [ 0.0039751600000000, 0.0002435700000000, 0.0043152200000000 ] - [ 0.0039914200000000, 0.0002439500000000, 0.0042629200000000 ] - [ -0.0038794800000000, -0.0007206600000000, -0.0043670200000000 ] - [ -0.0039254300000000, 0.0006090300000000, -0.0042864500000000 ] - [ -0.0039593800000000, -0.0000041400000000, -0.0043445400000000 ] - [ -0.0039578800000000, 0.0003772000000000, -0.0043020600000000 ] - [ -0.0040014500000000, 0.0000059900000000, -0.0043591200000000 ] - [ -0.0038891200000000, -0.0006005300000000, -0.0040736000000000 ] - [ -0.0039814500000000, 0.0000025800000000, -0.0042906900000000 ] - [ -0.0039676300000000, -0.0005821400000000, -0.0043685900000000 ] - [ 0.0039630400000000, -0.0002427800000000, 0.0042163300000000 ] - [ 0.0039735800000000, -0.0000288500000000, 0.0043590700000000 ] - [ 0.0040210800000000, -0.0002423700000000, 0.0045161400000000 ] - [ 0.0039759600000000, -0.0000287700000000, 0.0042669300000000 ] - [ 0.0491754600000000, 0.0026117900000000, -0.0051822000000000 ] - [ 0.0542445200000000, -0.0021709700000000, -0.0062559000000000 ] - [ 0.0545242100000000, -0.0007231500000000, -0.0061552100000000 ] - [ 0.0546194800000000, -0.0011570900000000, -0.0062857800000000 ] - [ -0.0549877900000000, -0.0025891600000000, 0.0062754300000000 ] - [ -0.0577395600000000, 0.0005642800000000, 0.0061014600000000 ] - [ -0.0545804000000000, -0.0010216300000000, 0.0061765300000000 ] - [ -0.0545544400000000, -0.0005517200000000, 0.0063070600000000 ] - [ -0.0547357100000000, 0.0013840800000000, 0.0066382900000000 ] - [ -0.0545943400000000, 0.0005337900000000, 0.0062348100000000 ] - [ -0.0541394600000000, 0.0017949300000000, 0.0058252200000000 ] - [ -0.0545117600000000, 0.0003006600000000, 0.0062108400000000 ] - [ 0.0546770900000000, 0.0004432200000000, -0.0057467000000000 ] - [ 0.0546698500000000, 0.0008236500000000, -0.0075220000000000 ] - [ 0.0546168900000000, 0.0006448000000000, -0.0064857200000000 ] - [ 0.0542157400000000, 0.0007749700000000, -0.0055468600000000 ] - [ 0.0544783300000000, -0.0011979100000000, -0.0062297400000000 ] - [ 0.0547728800000000, -0.0005324600000000, -0.0061469500000000 ] - [ 0.0545334900000000, -0.0009561700000000, -0.0062249100000000 ] - [ 0.0546223400000000, -0.0007203000000000, -0.0062118100000000 ] - [ -0.0544830800000000, -0.0005123200000000, 0.0062920200000000 ] - [ -0.0545527100000000, -0.0011113800000000, 0.0062315500000000 ] - [ -0.0545462000000000, -0.0008217200000000, 0.0062274200000000 ] - [ -0.0545724500000000, -0.0009752700000000, 0.0062543300000000 ] - [ -0.0545394400000000, 0.0008230700000000, 0.0062360200000000 ] - [ -0.0546287000000000, 0.0008836800000000, 0.0060793200000000 ] - [ -0.0545503900000000, 0.0008152800000000, 0.0061797400000000 ] - [ -0.0547111700000000, 0.0008788800000000, 0.0064031600000000 ] - [ 0.0543971500000000, 0.0010953600000000, -0.0060779700000000 ] - [ 0.0546345100000000, 0.0006931000000000, -0.0062556200000000 ] - [ 0.0544765500000000, 0.0010792800000000, -0.0064135400000000 ] - [ 0.0546194700000000, 0.0007011500000000, -0.0062045400000000 ] - [ 0.0835311300000000, 0.0532551400000000, 0.0000758100000000 ] - [ 0.0510579300000000, -0.0072163800000000, 0.0120851600000000 ] - [ 0.0508849900000000, -0.0055755600000000, 0.0119312400000000 ] - [ 0.0510548400000000, -0.0059066700000000, 0.0122315200000000 ] - [ -0.0508921000000000, -0.0066662900000000, -0.0122074800000000 ] - [ -0.0221469400000000, 0.0470676500000000, -0.0349121700000000 ] - [ -0.0509185600000000, -0.0060080400000000, -0.0119474200000000 ] - [ -0.0508457200000000, -0.0053728200000000, -0.0121323200000000 ] - [ -0.0512860900000000, 0.0084091400000000, -0.0148037000000000 ] - [ -0.0509212100000000, 0.0050203600000000, -0.0121595600000000 ] - [ -0.0513868000000000, 0.0070503900000000, -0.0118603100000000 ] - [ -0.0508581300000000, 0.0053531200000000, -0.0119888300000000 ] - [ 0.0504892500000000, 0.0051422500000000, 0.0128492200000000 ] - [ 0.0510718600000000, 0.0054027100000000, 0.0114102200000000 ] - [ 0.0506140700000000, 0.0050316700000000, 0.0106798600000000 ] - [ 0.0519860500000000, 0.0043896100000000, 0.0140333700000000 ] - [ 0.0511102200000000, -0.0059001600000000, 0.0120991800000000 ] - [ 0.0499340600000000, -0.0054244600000000, 0.0118308700000000 ] - [ 0.0510058100000000, -0.0058131500000000, 0.0120553700000000 ] - [ 0.0507710300000000, -0.0055754400000000, 0.0120520600000000 ] - [ -0.0518978800000000, -0.0056966900000000, -0.0122539700000000 ] - [ -0.0507064600000000, -0.0058667400000000, -0.0119790100000000 ] - [ -0.0509559600000000, -0.0056928000000000, -0.0120295200000000 ] - [ -0.0509352900000000, -0.0057687900000000, -0.0120551500000000 ] - [ -0.0509991000000000, 0.0056628400000000, -0.0120030700000000 ] - [ -0.0507378700000000, 0.0056752000000000, -0.0121159200000000 ] - [ -0.0509944500000000, 0.0056693100000000, -0.0121042800000000 ] - [ -0.0506751200000000, 0.0056925600000000, -0.0119547100000000 ] - [ 0.0511479800000000, 0.0059008500000000, 0.0120771700000000 ] - [ 0.0508781900000000, 0.0055814400000000, 0.0120340600000000 ] - [ 0.0510970900000000, 0.0059758100000000, 0.0120277700000000 ] - [ 0.0508518000000000, 0.0055374300000000, 0.0120368600000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0077194300000000, -0.0002231500000000, -0.0097591500000000 ] - [ 0.0021636400000000, -0.0028823500000000, -0.0085697800000000 ] - [ 0.0016961900000000, -0.0014220300000000, -0.0086259000000000 ] - [ 0.0018385400000000, -0.0015183400000000, -0.0085417400000000 ] - [ -0.0012422500000000, -0.0026481600000000, 0.0086010300000000 ] - [ -0.0106145200000000, -0.0016252000000000, 0.0076010000000000 ] - [ -0.0017208200000000, -0.0015911900000000, 0.0086451000000000 ] - [ -0.0017563900000000, -0.0011605700000000, 0.0085318800000000 ] - [ -0.0010309200000000, 0.0020832500000000, 0.0096763700000000 ] - [ -0.0017740600000000, 0.0009654800000000, 0.0085642900000000 ] - [ -0.0018676500000000, 0.0020322400000000, 0.0076788900000000 ] - [ -0.0017790400000000, 0.0011219900000000, 0.0087023200000000 ] - [ 0.0013227500000000, 0.0013082900000000, -0.0084479400000000 ] - [ 0.0020842200000000, 0.0012614900000000, -0.0095782200000000 ] - [ 0.0011977200000000, 0.0012450500000000, -0.0089030300000000 ] - [ 0.0025513300000000, 0.0015811100000000, -0.0077044900000000 ] - [ 0.0687138200000000, 0.1457200500000000, -0.0400575700000000 ] - [ 0.0039640800000000, -0.0014939400000000, 0.0044270600000000 ] - [ 0.0040115300000000, 0.0006802300000000, 0.0043919100000000 ] - [ 0.0039912900000000, -0.0002059900000000, 0.0043705100000000 ] - [ -0.0019871800000000, -0.0141293800000000, -0.0077356400000000 ] - [ -0.0020267400000000, -0.0143380100000000, -0.0031951700000000 ] - [ -0.0039700800000000, 0.0001859700000000, -0.0040738600000000 ] - [ -0.0039230100000000, 0.0001869900000000, -0.0044135400000000 ] - [ -0.0039191300000000, -0.0022437300000000, 0.0039710000000000 ] - [ -0.0038832100000000, -0.0010350800000000, -0.0047814400000000 ] - [ -0.0037930300000000, 0.0002723100000000, -0.0057283900000000 ] - [ -0.0043019700000000, -0.0013237100000000, -0.0037500800000000 ] - [ 0.0039804300000000, -0.0010799900000000, 0.0044395300000000 ] - [ 0.0040495600000000, 0.0009905500000000, 0.0021689200000000 ] - [ 0.0040640400000000, -0.0010789700000000, 0.0040045400000000 ] - [ 0.0045114000000000, 0.0009814500000000, 0.0113163500000000 ] - [ 0.0019835200000000, -0.0013716400000000, -0.0085533900000000 ] - [ 0.0004981000000000, -0.0014688600000000, -0.0087395600000000 ] - [ 0.0018364900000000, -0.0014536800000000, -0.0085872600000000 ] - [ 0.0016382700000000, -0.0013777000000000, -0.0085995200000000 ] - [ -0.0030673300000000, -0.0014405200000000, 0.0084722100000000 ] - [ -0.0014865700000000, -0.0014031600000000, 0.0086287900000000 ] - [ -0.0018008700000000, -0.0013943900000000, 0.0085978600000000 ] - [ -0.0017255600000000, -0.0014607900000000, 0.0085947600000000 ] - [ -0.0018809400000000, 0.0013617800000000, 0.0086174200000000 ] - [ -0.0015072900000000, 0.0014961300000000, 0.0086918300000000 ] - [ -0.0018852600000000, 0.0013611200000000, 0.0085475000000000 ] - [ -0.0014151400000000, 0.0014339800000000, 0.0086247800000000 ] - [ 0.0019809300000000, 0.0015149800000000, -0.0086010600000000 ] - [ 0.0017192200000000, 0.0013836500000000, -0.0086102400000000 ] - [ 0.0019034500000000, 0.0014630000000000, -0.0084545100000000 ] - [ 0.0017062600000000, 0.0013642200000000, -0.0086211900000000 ] - [ 0.0038802300000000, -0.0000481500000000, 0.0043853600000000 ] - [ 0.0039412700000000, -0.0000461800000000, 0.0042911400000000 ] - [ 0.0039670900000000, 0.0001876100000000, 0.0042976000000000 ] - [ 0.0039507800000000, 0.0001881700000000, 0.0043501600000000 ] - [ -0.0040629800000000, 0.0011529700000000, -0.0042462600000000 ] - [ -0.0040164600000000, -0.0001780000000000, -0.0043270900000000 ] - [ -0.0039825100000000, 0.0004359500000000, -0.0042677600000000 ] - [ -0.0039843000000000, 0.0000542200000000, -0.0043108500000000 ] - [ -0.0039407400000000, -0.0004378500000000, -0.0042536300000000 ] - [ -0.0040524000000000, 0.0001712500000000, -0.0045394400000000 ] - [ -0.0039606400000000, -0.0004347200000000, -0.0043222400000000 ] - [ -0.0039744100000000, 0.0001515300000000, -0.0042449100000000 ] - [ 0.0039794800000000, -0.0001903000000000, 0.0043972400000000 ] - [ 0.0039684900000000, -0.0004024300000000, 0.0042538300000000 ] - [ 0.0039210400000000, -0.0001899900000000, 0.0040957000000000 ] - [ 0.0039661700000000, -0.0004024100000000, 0.0043458400000000 ] - [ 0.0597380400000000, -0.0043157300000000, -0.0072197300000000 ] - [ 0.0548858300000000, 0.0004200900000000, -0.0062044700000000 ] - [ 0.0546133700000000, -0.0010143300000000, -0.0063059400000000 ] - [ 0.0545168400000000, -0.0005820900000000, -0.0061727200000000 ] - [ -0.0541427300000000, 0.0008651800000000, 0.0061847600000000 ] - [ -0.0511933200000000, -0.0023723400000000, 0.0063323800000000 ] - [ -0.0545565200000000, -0.0007174500000000, 0.0062819100000000 ] - [ -0.0545821300000000, -0.0011879200000000, 0.0061501100000000 ] - [ -0.0543986500000000, 0.0003541100000000, 0.0058228100000000 ] - [ -0.0545425300000000, 0.0012054200000000, 0.0062249700000000 ] - [ -0.0549914900000000, -0.0000548600000000, 0.0066426100000000 ] - [ -0.0546259200000000, 0.0014391500000000, 0.0062481600000000 ] - [ 0.0544604600000000, 0.0012939100000000, -0.0067072900000000 ] - [ 0.0544662100000000, 0.0009124000000000, -0.0049297000000000 ] - [ 0.0545207400000000, 0.0010952700000000, -0.0059740400000000 ] - [ 0.0549217800000000, 0.0009624700000000, -0.0069101100000000 ] - [ 0.0546573400000000, -0.0005412800000000, -0.0062298400000000 ] - [ 0.0543621700000000, -0.0012071800000000, -0.0063121700000000 ] - [ 0.0546032300000000, -0.0007829600000000, -0.0062342700000000 ] - [ 0.0545143900000000, -0.0010194100000000, -0.0062479200000000 ] - [ -0.0546527600000000, -0.0012259700000000, 0.0061685300000000 ] - [ -0.0545833600000000, -0.0006279400000000, 0.0062278400000000 ] - [ -0.0545907500000000, -0.0009174500000000, 0.0062314900000000 ] - [ -0.0545643400000000, -0.0007641200000000, 0.0062047300000000 ] - [ -0.0545972600000000, 0.0009171600000000, 0.0062229700000000 ] - [ -0.0545078100000000, 0.0008545200000000, 0.0063796000000000 ] - [ -0.0545859000000000, 0.0009247200000000, 0.0062797100000000 ] - [ -0.0544252700000000, 0.0008602400000000, 0.0060563700000000 ] - [ 0.0547394700000000, 0.0006441600000000, -0.0063817900000000 ] - [ 0.0545023400000000, 0.0010462400000000, -0.0062037700000000 ] - [ 0.0546599300000000, 0.0006597200000000, -0.0060456900000000 ] - [ 0.0545171700000000, 0.0010386400000000, -0.0062549000000000 ] - [ 0.0203258400000000, -0.0620750900000000, 0.0233177100000000 ] - [ 0.0507704200000000, -0.0042022300000000, 0.0120065700000000 ] - [ 0.0509471900000000, -0.0058492600000000, 0.0121614500000000 ] - [ 0.0507779800000000, -0.0055187000000000, 0.0118608400000000 ] - [ -0.0509406200000000, -0.0047612500000000, -0.0118878400000000 ] - [ -0.0814468400000000, -0.0605479800000000, 0.0120785300000000 ] - [ -0.0509143500000000, -0.0054169000000000, -0.0121453500000000 ] - [ -0.0509870900000000, -0.0060539500000000, -0.0119619300000000 ] - [ -0.0505401500000000, 0.0029870000000000, -0.0092816200000000 ] - [ -0.0509112000000000, 0.0064049400000000, -0.0119319100000000 ] - [ -0.0504468400000000, 0.0043744400000000, -0.0122338600000000 ] - [ -0.0509741700000000, 0.0060719900000000, -0.0121048700000000 ] - [ 0.0513441300000000, 0.0062873300000000, 0.0112452600000000 ] - [ 0.0507586100000000, 0.0060219600000000, 0.0126839500000000 ] - [ 0.0512178200000000, 0.0063910300000000, 0.0134027800000000 ] - [ 0.0498466600000000, 0.0070425700000000, 0.0100449200000000 ] - [ 0.0507229100000000, -0.0055240700000000, 0.0119946300000000 ] - [ 0.0518940300000000, -0.0060024300000000, 0.0122622500000000 ] - [ 0.0508276600000000, -0.0056120300000000, 0.0120381000000000 ] - [ 0.0510623700000000, -0.0058504700000000, 0.0120411600000000 ] - [ -0.0499273400000000, -0.0057259800000000, -0.0118384600000000 ] - [ -0.0511264900000000, -0.0055596900000000, -0.0121138900000000 ] - [ -0.0508768000000000, -0.0057322100000000, -0.0120640900000000 ] - [ -0.0508979900000000, -0.0056568500000000, -0.0120384900000000 ] - [ -0.0508345500000000, 0.0057633500000000, -0.0120907800000000 ] - [ -0.0510949900000000, 0.0057498300000000, -0.0119774200000000 ] - [ -0.0508395300000000, 0.0057569000000000, -0.0119890600000000 ] - [ -0.0511585800000000, 0.0057322300000000, -0.0121385400000000 ] - [ 0.0506819200000000, 0.0055244200000000, 0.0120154100000000 ] - [ 0.0509553300000000, 0.0058441600000000, 0.0120596000000000 ] - [ 0.0507364200000000, 0.0054495000000000, 0.0120661700000000 ] - [ 0.0509811900000000, 0.0058886300000000, 0.0120563400000000 ]- atom: 17 displacement: [ -0.0019801980775065, 0.0000000000000000, 0.0098019801863623 ] forces: - [ -0.0000454100000000, -0.0018764800000000, -0.0097518100000000 ] - [ 0.0019713700000000, -0.0011557700000000, -0.0087168900000000 ] - [ 0.0016017900000000, -0.0013811200000000, -0.0077609900000000 ] - [ 0.0017882500000000, -0.0014567200000000, -0.0084578800000000 ] - [ -0.0017094100000000, -0.0011016300000000, 0.0083831100000000 ] - [ -0.0066942100000000, -0.0022234500000000, 0.0074136100000000 ] - [ -0.0017243700000000, -0.0015178300000000, 0.0087864300000000 ] - [ -0.0014868900000000, -0.0012354400000000, 0.0089535600000000 ] - [ 0.0049968900000000, 0.0005093600000000, 0.0096949500000000 ] - [ -0.0017012900000000, 0.0014533200000000, 0.0085002800000000 ] - [ -0.0025937300000000, 0.0015177000000000, 0.0090604900000000 ] - [ -0.0018573900000000, 0.0013500000000000, 0.0087520100000000 ] - [ 0.0015005900000000, 0.0012025000000000, -0.0085771700000000 ] - [ 0.0012777200000000, 0.0016303100000000, -0.0083614700000000 ] - [ 0.0019425400000000, 0.0018849200000000, -0.0086209500000000 ] - [ 0.0026663500000000, 0.0011932500000000, -0.0087158300000000 ] - [ 0.0428380400000000, 0.0563297100000000, -0.0400942600000000 ] - [ 0.0045846900000000, 0.0000940200000000, 0.0038104600000000 ] - [ 0.0036380500000000, 0.0001392300000000, 0.0055379900000000 ] - [ 0.0039025000000000, 0.0001559200000000, 0.0045974800000000 ] - [ -0.0019683200000000, 0.0008731300000000, -0.0062217600000000 ] - [ -0.0004316600000000, -0.0035201600000000, -0.0058865100000000 ] - [ -0.0042481800000000, 0.0001038300000000, -0.0037600000000000 ] - [ -0.0041704400000000, 0.0004411800000000, -0.0037467600000000 ] - [ -0.0075167700000000, -0.0082870100000000, -0.0007013900000000 ] - [ -0.0039662300000000, 0.0002623700000000, -0.0044888300000000 ] - [ -0.0044057900000000, 0.0012252000000000, -0.0029644800000000 ] - [ -0.0041538800000000, -0.0008222400000000, -0.0037698200000000 ] - [ 0.0040042500000000, -0.0005310100000000, 0.0044357100000000 ] - [ 0.0006999600000000, 0.0064812100000000, 0.0104365400000000 ] - [ 0.0038942300000000, -0.0000852400000000, 0.0044094400000000 ] - [ 0.0032589000000000, -0.0023537600000000, 0.0110292600000000 ] - [ 0.0014887500000000, -0.0014532900000000, -0.0086529100000000 ] - [ 0.0007499900000000, -0.0015005600000000, -0.0088243100000000 ] - [ 0.0018095200000000, -0.0014320500000000, -0.0085580100000000 ] - [ 0.0018390800000000, -0.0014020800000000, -0.0085210900000000 ] - [ -0.0020683700000000, -0.0014526100000000, 0.0084717800000000 ] - [ -0.0019651300000000, -0.0014610500000000, 0.0085190000000000 ] - [ -0.0015857900000000, -0.0014268100000000, 0.0085745800000000 ] - [ -0.0017344800000000, -0.0014132900000000, 0.0086314000000000 ] - [ -0.0019003900000000, 0.0014102900000000, 0.0085947400000000 ] - [ -0.0019349500000000, 0.0014236300000000, 0.0085647100000000 ] - [ -0.0015782000000000, 0.0014058900000000, 0.0086042100000000 ] - [ -0.0016515100000000, 0.0014098200000000, 0.0086442700000000 ] - [ 0.0026418400000000, 0.0014528100000000, -0.0084431000000000 ] - [ 0.0018705100000000, 0.0014087500000000, -0.0086225100000000 ] - [ 0.0015331000000000, 0.0014683100000000, -0.0085792000000000 ] - [ 0.0016464400000000, 0.0014163200000000, -0.0085904600000000 ] - [ 0.0037494500000000, 0.0002233600000000, 0.0042623700000000 ] - [ 0.0036608700000000, 0.0001183800000000, 0.0042451300000000 ] - [ 0.0040030700000000, 0.0001678900000000, 0.0044185200000000 ] - [ 0.0039696500000000, 0.0002223400000000, 0.0044102700000000 ] - [ -0.0042958300000000, 0.0002945200000000, -0.0043145100000000 ] - [ -0.0041586600000000, 0.0002046300000000, -0.0043283400000000 ] - [ -0.0039125500000000, 0.0002545000000000, -0.0040606200000000 ] - [ -0.0039731100000000, 0.0002147600000000, -0.0042309000000000 ] - [ -0.0039900600000000, -0.0002618900000000, -0.0044108500000000 ] - [ -0.0039622900000000, -0.0000039800000000, -0.0045762400000000 ] - [ -0.0039753500000000, -0.0001953900000000, -0.0042725000000000 ] - [ -0.0039836700000000, -0.0002780200000000, -0.0042479000000000 ] - [ 0.0040377200000000, -0.0004086000000000, 0.0042748200000000 ] - [ 0.0039899200000000, -0.0001763200000000, 0.0042970400000000 ] - [ 0.0039951900000000, -0.0001295300000000, 0.0042603300000000 ] - [ 0.0038893600000000, -0.0002660700000000, 0.0042756900000000 ] - [ 0.0495660100000000, 0.0016285200000000, -0.0049643900000000 ] - [ 0.0550943600000000, 0.0001781500000000, -0.0061250700000000 ] - [ 0.0546438300000000, -0.0006419800000000, -0.0074371800000000 ] - [ 0.0545462200000000, -0.0008726000000000, -0.0064025200000000 ] - [ -0.0542192600000000, -0.0004130300000000, 0.0061885900000000 ] - [ -0.0555381100000000, -0.0014829100000000, 0.0070583000000000 ] - [ -0.0545573600000000, -0.0008896800000000, 0.0060795800000000 ] - [ -0.0544734700000000, -0.0007977600000000, 0.0057953200000000 ] - [ -0.0533937600000000, 0.0011579900000000, 0.0057367400000000 ] - [ -0.0544831300000000, 0.0008322500000000, 0.0061530200000000 ] - [ -0.0542287400000000, 0.0004824100000000, 0.0059290900000000 ] - [ -0.0547689700000000, 0.0010079900000000, 0.0062942900000000 ] - [ 0.0540833100000000, 0.0015278700000000, -0.0060141300000000 ] - [ 0.0540090100000000, -0.0000659900000000, -0.0055481000000000 ] - [ 0.0547129200000000, 0.0008199900000000, -0.0064512600000000 ] - [ 0.0547112500000000, 0.0010216200000000, -0.0065794600000000 ] - [ 0.0546266300000000, -0.0008454700000000, -0.0061503300000000 ] - [ 0.0547897500000000, -0.0008589600000000, -0.0062159400000000 ] - [ 0.0545613800000000, -0.0008851200000000, -0.0063222800000000 ] - [ 0.0545684400000000, -0.0008780800000000, -0.0063329500000000 ] - [ -0.0543708200000000, -0.0009669300000000, 0.0064613700000000 ] - [ -0.0544675700000000, -0.0007944200000000, 0.0063075500000000 ] - [ -0.0545964900000000, -0.0008294400000000, 0.0060109500000000 ] - [ -0.0545602300000000, -0.0008469000000000, 0.0061391100000000 ] - [ -0.0546286400000000, 0.0009726000000000, 0.0062743200000000 ] - [ -0.0546211800000000, 0.0007582500000000, 0.0063668500000000 ] - [ -0.0545111700000000, 0.0009024200000000, 0.0062006500000000 ] - [ -0.0543989500000000, 0.0009305900000000, 0.0060821600000000 ] - [ 0.0545942100000000, 0.0008698900000000, -0.0062167700000000 ] - [ 0.0546255600000000, 0.0008437500000000, -0.0062271800000000 ] - [ 0.0544656700000000, 0.0008759400000000, -0.0061643700000000 ] - [ 0.0545449200000000, 0.0008615400000000, -0.0062255600000000 ] - [ 0.0347835500000000, -0.0310582900000000, 0.0234806600000000 ] - [ 0.0507234000000000, -0.0065091500000000, 0.0120726400000000 ] - [ 0.0510378500000000, -0.0058061600000000, 0.0112313100000000 ] - [ 0.0509127200000000, -0.0056414600000000, 0.0117208000000000 ] - [ -0.0509503400000000, -0.0063605300000000, -0.0117488900000000 ] - [ -0.0666394400000000, -0.0300896900000000, 0.0020550600000000 ] - [ -0.0509740700000000, -0.0055823400000000, -0.0122917200000000 ] - [ -0.0509746500000000, -0.0061265600000000, -0.0133253000000000 ] - [ -0.0504283900000000, 0.0043990600000000, -0.0058348900000000 ] - [ -0.0510258800000000, 0.0057383600000000, -0.0119066900000000 ] - [ -0.0499187900000000, 0.0053250300000000, -0.0132735600000000 ] - [ -0.0508472100000000, 0.0057732800000000, -0.0122442300000000 ] - [ 0.0510249800000000, 0.0058032100000000, 0.0121562200000000 ] - [ 0.0510962200000000, 0.0054556000000000, 0.0116170100000000 ] - [ 0.0506682800000000, 0.0050509300000000, 0.0123283700000000 ] - [ 0.0499261700000000, 0.0069598100000000, 0.0110931800000000 ] - [ 0.0512155500000000, -0.0057133100000000, 0.0121568200000000 ] - [ 0.0518689800000000, -0.0057744300000000, 0.0123010600000000 ] - [ 0.0508741100000000, -0.0056949500000000, 0.0119644800000000 ] - [ 0.0508715400000000, -0.0057538300000000, 0.0119192100000000 ] - [ -0.0505495300000000, -0.0056688200000000, -0.0119438800000000 ] - [ -0.0506455900000000, -0.0057118100000000, -0.0119593800000000 ] - [ -0.0510603200000000, -0.0056701500000000, -0.0121796300000000 ] - [ -0.0509397300000000, -0.0057153800000000, -0.0121092900000000 ] - [ -0.0507961700000000, 0.0057540300000000, -0.0119417800000000 ] - [ -0.0507552600000000, 0.0056847400000000, -0.0119151600000000 ] - [ -0.0510466400000000, 0.0056712300000000, -0.0121187500000000 ] - [ -0.0509327700000000, 0.0057297500000000, -0.0121117000000000 ] - [ 0.0501203800000000, 0.0056436400000000, 0.0119040900000000 ] - [ 0.0508596300000000, 0.0057363700000000, 0.0120278500000000 ] - [ 0.0510781200000000, 0.0056793000000000, 0.0120822100000000 ] - [ 0.0510014000000000, 0.0057360100000000, 0.0120735600000000 ]- atom: 17 displacement: [ 0.0019801980775065, 0.0000000000000000, -0.0098019801863623 ] forces: - [ 0.0034808500000000, -0.0009451400000000, -0.0074497900000000 ] - [ 0.0015328200000000, -0.0016906500000000, -0.0084772700000000 ] - [ 0.0019048800000000, -0.0014614000000000, -0.0094310100000000 ] - [ 0.0017189500000000, -0.0013886400000000, -0.0087357400000000 ] - [ -0.0017945400000000, -0.0017436500000000, 0.0088120700000000 ] - [ 0.0032439000000000, -0.0006310200000000, 0.0097917900000000 ] - [ -0.0017823100000000, -0.0013255000000000, 0.0084063100000000 ] - [ -0.0020229200000000, -0.0016113700000000, 0.0082370900000000 ] - [ -0.0085785900000000, 0.0023453100000000, 0.0074770400000000 ] - [ -0.0018047600000000, 0.0013891400000000, 0.0086948000000000 ] - [ -0.0009191800000000, 0.0013270600000000, 0.0081270400000000 ] - [ -0.0016498300000000, 0.0014947300000000, 0.0084387900000000 ] - [ 0.0020043500000000, 0.0016453300000000, -0.0086128500000000 ] - [ 0.0022327700000000, 0.0012129800000000, -0.0088263000000000 ] - [ 0.0015644800000000, 0.0009643300000000, -0.0085761800000000 ] - [ 0.0008376900000000, 0.0016465200000000, -0.0084810500000000 ] - [ -0.0344206300000000, -0.0556667300000000, 0.0491078400000000 ] - [ 0.0033610800000000, 0.0003350100000000, 0.0048057000000000 ] - [ 0.0043057800000000, 0.0002904100000000, 0.0030739000000000 ] - [ 0.0040398400000000, 0.0002744600000000, 0.0040158900000000 ] - [ -0.0059315200000000, -0.0005024900000000, -0.0024275000000000 ] - [ -0.0075457600000000, 0.0040180700000000, -0.0027305700000000 ] - [ -0.0036932900000000, 0.0003326100000000, -0.0048536700000000 ] - [ -0.0037722700000000, -0.0000145000000000, -0.0048704900000000 ] - [ -0.0003750300000000, 0.0079830100000000, -0.0079540800000000 ] - [ -0.0039740200000000, -0.0006986100000000, -0.0041198500000000 ] - [ -0.0035442800000000, -0.0016375500000000, -0.0056449000000000 ] - [ -0.0037880200000000, 0.0003945200000000, -0.0048492800000000 ] - [ 0.0039408900000000, 0.0001001300000000, 0.0041814200000000 ] - [ 0.0072919900000000, -0.0070162800000000, -0.0019255700000000 ] - [ 0.0040480500000000, -0.0003451400000000, 0.0042000000000000 ] - [ 0.0046649800000000, 0.0018767900000000, -0.0023778800000000 ] - [ 0.0020178700000000, -0.0013906500000000, -0.0085413700000000 ] - [ 0.0027669100000000, -0.0013424400000000, -0.0083691100000000 ] - [ 0.0016973900000000, -0.0014121600000000, -0.0086358400000000 ] - [ 0.0016662500000000, -0.0014427400000000, -0.0086731500000000 ] - [ -0.0014495000000000, -0.0013953500000000, 0.0087199400000000 ] - [ -0.0015428900000000, -0.0013828300000000, 0.0086747000000000 ] - [ -0.0019176900000000, -0.0014180600000000, 0.0086189100000000 ] - [ -0.0017714200000000, -0.0014312800000000, 0.0085621100000000 ] - [ -0.0016049200000000, 0.0014344000000000, 0.0085988900000000 ] - [ -0.0015721200000000, 0.0014205000000000, 0.0086285800000000 ] - [ -0.0019310300000000, 0.0014383400000000, 0.0085878300000000 ] - [ -0.0018535600000000, 0.0014344400000000, 0.0085487100000000 ] - [ 0.0008540500000000, 0.0013912100000000, -0.0087493700000000 ] - [ 0.0016348800000000, 0.0014358400000000, -0.0085708500000000 ] - [ 0.0019723700000000, 0.0013755000000000, -0.0086145400000000 ] - [ 0.0018598600000000, 0.0014280800000000, -0.0086036300000000 ] - [ 0.0041911000000000, 0.0002075500000000, 0.0043526500000000 ] - [ 0.0042814200000000, 0.0003110000000000, 0.0043708100000000 ] - [ 0.0039388400000000, 0.0002633200000000, 0.0041957200000000 ] - [ 0.0039723900000000, 0.0002073500000000, 0.0042026300000000 ] - [ -0.0036494500000000, 0.0001382900000000, -0.0043001300000000 ] - [ -0.0037842100000000, 0.0002259200000000, -0.0042865300000000 ] - [ -0.0040302700000000, 0.0001750900000000, -0.0045554100000000 ] - [ -0.0039702000000000, 0.0002175700000000, -0.0043832900000000 ] - [ -0.0039536000000000, -0.0001696700000000, -0.0042011700000000 ] - [ -0.0039817500000000, -0.0004290000000000, -0.0040351700000000 ] - [ -0.0039660800000000, -0.0002327600000000, -0.0043442300000000 ] - [ -0.0039584600000000, -0.0001551700000000, -0.0043679900000000 ] - [ 0.0039018700000000, -0.0000181900000000, 0.0043416400000000 ] - [ 0.0039520200000000, -0.0002561200000000, 0.0043171600000000 ] - [ 0.0039486200000000, -0.0003024600000000, 0.0043483600000000 ] - [ 0.0040529700000000, -0.0001645800000000, 0.0043364600000000 ] - [ 0.0595513200000000, -0.0033458800000000, -0.0075177000000000 ] - [ 0.0540335400000000, -0.0019309500000000, -0.0063352300000000 ] - [ 0.0544939300000000, -0.0010988500000000, -0.0050156700000000 ] - [ 0.0545893700000000, -0.0008666400000000, -0.0060559700000000 ] - [ -0.0549028000000000, -0.0012992400000000, 0.0062696900000000 ] - [ -0.0536297400000000, -0.0002340500000000, 0.0054111200000000 ] - [ -0.0545789900000000, -0.0008511700000000, 0.0063799300000000 ] - [ -0.0546628000000000, -0.0009394000000000, 0.0066641400000000 ] - [ -0.0557535100000000, 0.0005752200000000, 0.0067227600000000 ] - [ -0.0546530600000000, 0.0009093000000000, 0.0063038400000000 ] - [ -0.0548870100000000, 0.0012616500000000, 0.0065308100000000 ] - [ -0.0543670800000000, 0.0007313800000000, 0.0061674400000000 ] - [ 0.0550510200000000, 0.0002062200000000, -0.0064496400000000 ] - [ 0.0551335100000000, 0.0018209600000000, -0.0069154900000000 ] - [ 0.0544226400000000, 0.0009186500000000, -0.0060051600000000 ] - [ 0.0544223000000000, 0.0007182800000000, -0.0058721700000000 ] - [ 0.0545089500000000, -0.0008927200000000, -0.0063082600000000 ] - [ 0.0543453000000000, -0.0008819600000000, -0.0062423800000000 ] - [ 0.0545741600000000, -0.0008553200000000, -0.0061377800000000 ] - [ 0.0545667900000000, -0.0008609700000000, -0.0061259400000000 ] - [ -0.0547624500000000, -0.0007721000000000, 0.0059944600000000 ] - [ -0.0546683500000000, -0.0009455100000000, 0.0061508100000000 ] - [ -0.0545385900000000, -0.0009107100000000, 0.0064500400000000 ] - [ -0.0545753200000000, -0.0008930200000000, 0.0063208700000000 ] - [ -0.0545059800000000, 0.0007653400000000, 0.0061840400000000 ] - [ -0.0545138300000000, 0.0009824900000000, 0.0060908400000000 ] - [ -0.0546245500000000, 0.0008364600000000, 0.0062599600000000 ] - [ -0.0547368400000000, 0.0008090200000000, 0.0063787800000000 ] - [ 0.0545428200000000, 0.0008681700000000, -0.0062461600000000 ] - [ 0.0545103700000000, 0.0008959900000000, -0.0062335600000000 ] - [ 0.0546674500000000, 0.0008635300000000, -0.0062919000000000 ] - [ 0.0545903100000000, 0.0008769200000000, -0.0062329200000000 ] - [ 0.0672221100000000, 0.0200449800000000, 0.0008867200000000 ] - [ 0.0511123300000000, -0.0049176700000000, 0.0120125300000000 ] - [ 0.0507944300000000, -0.0056219300000000, 0.0128591000000000 ] - [ 0.0509192000000000, -0.0057819200000000, 0.0123689700000000 ] - [ -0.0508830900000000, -0.0050708900000000, -0.0123355100000000 ] - [ -0.0356603500000000, 0.0178234400000000, -0.0260504600000000 ] - [ -0.0508579800000000, -0.0058441900000000, -0.0117983100000000 ] - [ -0.0508554200000000, -0.0052940200000000, -0.0107569400000000 ] - [ -0.0515552400000000, 0.0071389000000000, -0.0188815500000000 ] - [ -0.0508087000000000, 0.0056879700000000, -0.0121855500000000 ] - [ -0.0519050700000000, 0.0061032300000000, -0.0108109500000000 ] - [ -0.0509850600000000, 0.0056506800000000, -0.0118409200000000 ] - [ 0.0508134500000000, 0.0056286700000000, 0.0119224000000000 ] - [ 0.0507361500000000, 0.0059690600000000, 0.0124728400000000 ] - [ 0.0511633800000000, 0.0063681400000000, 0.0117736100000000 ] - [ 0.0519134100000000, 0.0044727800000000, 0.0130150400000000 ] - [ 0.0506157800000000, -0.0057124000000000, 0.0119340000000000 ] - [ 0.0499517500000000, -0.0056487200000000, 0.0117839100000000 ] - [ 0.0509588200000000, -0.0057303900000000, 0.0121244500000000 ] - [ 0.0509612100000000, -0.0056705200000000, 0.0121714000000000 ] - [ -0.0512703400000000, -0.0057565100000000, -0.0121430600000000 ] - [ -0.0511839600000000, -0.0057128700000000, -0.0121305600000000 ] - [ -0.0507740500000000, -0.0057554600000000, -0.0119104700000000 ] - [ -0.0508923100000000, -0.0057096400000000, -0.0119816800000000 ] - [ -0.0510351700000000, 0.0056704300000000, -0.0121508000000000 ] - [ -0.0510772800000000, 0.0057410900000000, -0.0121753400000000 ] - [ -0.0507866500000000, 0.0057528800000000, -0.0119661400000000 ] - [ -0.0508994200000000, 0.0056958600000000, -0.0119763800000000 ] - [ 0.0517181900000000, 0.0057812700000000, 0.0121841400000000 ] - [ 0.0509736300000000, 0.0056889400000000, 0.0120631400000000 ] - [ 0.0507545000000000, 0.0057467600000000, 0.0120111100000000 ] - [ 0.0508308700000000, 0.0056882900000000, 0.0120186500000000 ]- atom: 65 displacement: [ 0.0099999230375928, 0.0000000000000000, -0.0000392331775533 ] forces: - [ -0.0001844900000000, -0.0009341900000000, -0.0097545600000000 ] - [ 0.0015552100000000, -0.0014647900000000, -0.0086202500000000 ] - [ 0.0017588500000000, -0.0014975100000000, -0.0086183500000000 ] - [ 0.0017298200000000, -0.0014270600000000, -0.0086248900000000 ] - [ -0.0001368000000000, 0.0001181600000000, 0.0088067300000000 ] - [ 0.0003377100000000, -0.0029665200000000, 0.0090411100000000 ] - [ -0.0017700400000000, -0.0013581800000000, 0.0088315700000000 ] - [ -0.0015729100000000, -0.0015275900000000, 0.0086970300000000 ] - [ -0.0007349800000000, 0.0012085900000000, 0.0078031300000000 ] - [ -0.0016376600000000, 0.0013798000000000, 0.0086574100000000 ] - [ -0.0005919900000000, 0.0008350100000000, 0.0106016400000000 ] - [ -0.0016209200000000, 0.0015230200000000, 0.0085191200000000 ] - [ 0.0016243200000000, 0.0013676400000000, -0.0085595600000000 ] - [ 0.0016852800000000, 0.0014605600000000, -0.0086101700000000 ] - [ 0.0014211500000000, 0.0013815400000000, -0.0086853600000000 ] - [ 0.0015888700000000, 0.0014595800000000, -0.0086067700000000 ] - [ 0.0140432800000000, -0.0052088700000000, 0.0011533400000000 ] - [ 0.0036146300000000, -0.0001036400000000, 0.0047775200000000 ] - [ 0.0041837900000000, 0.0001706300000000, 0.0044332500000000 ] - [ 0.0040905500000000, 0.0002679600000000, 0.0043100800000000 ] - [ 0.0013454300000000, 0.0035888900000000, -0.0042386300000000 ] - [ -0.0046223500000000, 0.0006349900000000, -0.0040888700000000 ] - [ -0.0037200200000000, 0.0002023700000000, -0.0041586000000000 ] - [ -0.0038726300000000, 0.0002270700000000, -0.0042761200000000 ] - [ -0.0035777900000000, -0.0003840900000000, -0.0030207600000000 ] - [ -0.0039167100000000, -0.0002423300000000, -0.0042109800000000 ] - [ -0.0027298300000000, 0.0002151900000000, -0.0037041300000000 ] - [ -0.0037118200000000, -0.0001589900000000, -0.0044605500000000 ] - [ 0.0040431300000000, -0.0002638500000000, 0.0044702900000000 ] - [ 0.0039465700000000, 0.0001389800000000, 0.0044495400000000 ] - [ 0.0043047800000000, -0.0003203600000000, 0.0038810500000000 ] - [ 0.0042805800000000, -0.0003267600000000, 0.0037951500000000 ] - [ 0.0015507500000000, -0.0019566300000000, -0.0086377400000000 ] - [ 0.0014557100000000, -0.0008146200000000, -0.0086693000000000 ] - [ 0.0017945500000000, -0.0013715000000000, -0.0086304000000000 ] - [ 0.0017139900000000, -0.0014490800000000, -0.0085923400000000 ] - [ -0.0026939800000000, -0.0014855900000000, 0.0085360900000000 ] - [ -0.0019321700000000, -0.0014269600000000, 0.0085787900000000 ] - [ -0.0018918400000000, -0.0014084200000000, 0.0085583100000000 ] - [ -0.0018370000000000, -0.0014242100000000, 0.0085751600000000 ] - [ -0.0019111600000000, 0.0014211000000000, 0.0085923300000000 ] - [ -0.0018709500000000, 0.0014197200000000, 0.0085800100000000 ] - [ -0.0019724500000000, 0.0014066500000000, 0.0085278100000000 ] - [ -0.0019214900000000, 0.0014094000000000, 0.0085513100000000 ] - [ 0.0013817300000000, 0.0015352500000000, -0.0082588700000000 ] - [ 0.0018506900000000, 0.0014042500000000, -0.0086464600000000 ] - [ 0.0012497600000000, 0.0017574800000000, -0.0095864000000000 ] - [ 0.0017740700000000, 0.0013716000000000, -0.0085365200000000 ] - [ 0.0035053800000000, 0.0004175000000000, 0.0044403000000000 ] - [ 0.0037009300000000, 0.0001263200000000, 0.0043134100000000 ] - [ 0.0038167200000000, 0.0002697100000000, 0.0042776800000000 ] - [ 0.0038713600000000, 0.0001807100000000, 0.0042810100000000 ] - [ -0.0044773000000000, 0.0001337600000000, -0.0042120200000000 ] - [ -0.0042141000000000, 0.0002001700000000, -0.0042548300000000 ] - [ -0.0041443000000000, 0.0001932000000000, -0.0043717300000000 ] - [ -0.0040545500000000, 0.0002203000000000, -0.0043165700000000 ] - [ -0.0040867200000000, -0.0001869500000000, -0.0043932400000000 ] - [ -0.0041494100000000, -0.0002754700000000, -0.0043981400000000 ] - [ -0.0041465900000000, -0.0001980800000000, -0.0042852100000000 ] - [ -0.0042569700000000, -0.0003586600000000, -0.0041932700000000 ] - [ 0.0038203000000000, -0.0001244700000000, 0.0041751000000000 ] - [ 0.0038639200000000, -0.0002672700000000, 0.0042630400000000 ] - [ 0.0036223700000000, -0.0000451100000000, 0.0042623000000000 ] - [ 0.0037754000000000, -0.0002818400000000, 0.0043272000000000 ] - [ 0.0275131100000000, 0.0029913000000000, -0.0020789700000000 ] - [ 0.0532330000000000, -0.0008079400000000, -0.0063045200000000 ] - [ 0.0543270600000000, -0.0009821600000000, -0.0064513900000000 ] - [ 0.0545377600000000, -0.0008569700000000, -0.0062512400000000 ] - [ -0.0553431500000000, -0.0009583000000000, 0.0065272100000000 ] - [ -0.0553447400000000, -0.0003039700000000, 0.0063005400000000 ] - [ -0.0546279300000000, -0.0008680400000000, 0.0062905800000000 ] - [ -0.0546280800000000, -0.0009231000000000, 0.0062538800000000 ] - [ -0.0543929400000000, 0.0008039500000000, 0.0059188200000000 ] - [ -0.0545224100000000, 0.0009062000000000, 0.0061740900000000 ] - [ -0.0543480000000000, 0.0007124800000000, 0.0068577500000000 ] - [ -0.0544531700000000, 0.0010111500000000, 0.0063303100000000 ] - [ 0.0540573900000000, 0.0015407300000000, -0.0073921000000000 ] - [ 0.0543668500000000, 0.0008722700000000, -0.0063753500000000 ] - [ 0.0540667100000000, 0.0001614300000000, -0.0069289700000000 ] - [ 0.0543682300000000, 0.0008911200000000, -0.0061240800000000 ] - [ 0.0546432700000000, -0.0007185700000000, -0.0062269100000000 ] - [ 0.0546423500000000, -0.0010231300000000, -0.0062685000000000 ] - [ 0.0546128600000000, -0.0008516200000000, -0.0062146700000000 ] - [ 0.0546128900000000, -0.0008778200000000, -0.0062153700000000 ] - [ -0.0515986300000000, -0.0009959600000000, 0.0063825900000000 ] - [ -0.0543497000000000, -0.0008074700000000, 0.0063270800000000 ] - [ -0.0543640700000000, -0.0009737500000000, 0.0061509800000000 ] - [ -0.0545583600000000, -0.0008238700000000, 0.0062180200000000 ] - [ -0.0545534600000000, 0.0007893400000000, 0.0062512800000000 ] - [ -0.0544821500000000, 0.0010253200000000, 0.0063213200000000 ] - [ -0.0545052600000000, 0.0007816300000000, 0.0061756700000000 ] - [ -0.0543820300000000, 0.0011078600000000, 0.0061596500000000 ] - [ 0.0548118500000000, 0.0008311300000000, -0.0062592300000000 ] - [ 0.0546311200000000, 0.0008574300000000, -0.0062244200000000 ] - [ 0.0548118600000000, 0.0008145300000000, -0.0062361500000000 ] - [ 0.0546312900000000, 0.0008690500000000, -0.0062145600000000 ] - [ 0.0623118600000000, -0.0053501800000000, 0.0091670400000000 ] - [ 0.0511215900000000, -0.0057184000000000, 0.0120115500000000 ] - [ 0.0507435600000000, -0.0057413500000000, 0.0121533200000000 ] - [ 0.0508766800000000, -0.0057231000000000, 0.0120755700000000 ] - [ -0.0518122900000000, -0.0014044000000000, -0.0120639300000000 ] - [ -0.0525678800000000, -0.0123419000000000, -0.0107792300000000 ] - [ -0.0511096900000000, -0.0058105800000000, -0.0122480800000000 ] - [ -0.0510735300000000, -0.0057401800000000, -0.0121930100000000 ] - [ -0.0511408900000000, 0.0049450600000000, -0.0135422800000000 ] - [ -0.0510165600000000, 0.0057379700000000, -0.0122648000000000 ] - [ -0.0528241900000000, 0.0051518400000000, -0.0118452800000000 ] - [ -0.0511630600000000, 0.0056478800000000, -0.0119799500000000 ] - [ 0.0509387900000000, 0.0059388000000000, 0.0118069100000000 ] - [ 0.0509004400000000, 0.0056939300000000, 0.0120271600000000 ] - [ 0.0516394300000000, 0.0064396500000000, 0.0124618000000000 ] - [ 0.0510926500000000, 0.0055664100000000, 0.0124793900000000 ] - [ 0.0512919300000000, -0.0057965700000000, 0.0121447600000000 ] - [ 0.0513956600000000, -0.0056668600000000, 0.0121941200000000 ] - [ 0.0509831300000000, -0.0057570000000000, 0.0120729700000000 ] - [ 0.0509903300000000, -0.0056826300000000, 0.0120406100000000 ] - [ -0.0495049600000000, -0.0056347000000000, -0.0118522000000000 ] - [ -0.0507106800000000, -0.0056778000000000, -0.0120281900000000 ] - [ -0.0507123500000000, -0.0056989500000000, -0.0120004300000000 ] - [ -0.0508036100000000, -0.0056933600000000, -0.0120102400000000 ] - [ -0.0507067900000000, 0.0056641200000000, -0.0119564700000000 ] - [ -0.0507600400000000, 0.0057064800000000, -0.0119847000000000 ] - [ -0.0506621500000000, 0.0057292000000000, -0.0119926900000000 ] - [ -0.0507011600000000, 0.0056862600000000, -0.0120359200000000 ] - [ 0.0513792700000000, 0.0057485400000000, 0.0120614200000000 ] - [ 0.0509078700000000, 0.0057297400000000, 0.0120724900000000 ] - [ 0.0519606200000000, 0.0057420900000000, 0.0122706400000000 ] - [ 0.0509828500000000, 0.0057281800000000, 0.0120180900000000 ]- atom: 65 displacement: [ -0.0099999230375928, 0.0000000000000000, 0.0000392331775533 ] forces: - [ 0.0036795000000000, -0.0019059400000000, -0.0074547200000000 ] - [ 0.0019513400000000, -0.0013811600000000, -0.0085736100000000 ] - [ 0.0017500200000000, -0.0013479600000000, -0.0085749700000000 ] - [ 0.0017772000000000, -0.0014174700000000, -0.0085688700000000 ] - [ -0.0033672400000000, -0.0029522700000000, 0.0083869800000000 ] - [ -0.0038414200000000, 0.0001132000000000, 0.0081534800000000 ] - [ -0.0017355300000000, -0.0014851800000000, 0.0083618800000000 ] - [ -0.0019340100000000, -0.0013173800000000, 0.0084954100000000 ] - [ -0.0027669800000000, 0.0016308500000000, 0.0093753300000000 ] - [ -0.0018693200000000, 0.0014659000000000, 0.0085370500000000 ] - [ -0.0029240800000000, 0.0020051900000000, 0.0066039800000000 ] - [ -0.0018854800000000, 0.0013229200000000, 0.0086729700000000 ] - [ 0.0018824400000000, 0.0014762000000000, -0.0086338200000000 ] - [ 0.0018222800000000, 0.0013841600000000, -0.0085852500000000 ] - [ 0.0020880000000000, 0.0014638300000000, -0.0085074700000000 ] - [ 0.0019170300000000, 0.0013849200000000, -0.0085861800000000 ] - [ -0.0057495600000000, 0.0053628600000000, 0.0073517400000000 ] - [ 0.0043249100000000, 0.0005370700000000, 0.0038378200000000 ] - [ 0.0037604600000000, 0.0002596100000000, 0.0041838500000000 ] - [ 0.0038527000000000, 0.0001634200000000, 0.0043034600000000 ] - [ -0.0090776200000000, -0.0029570100000000, -0.0043881000000000 ] - [ -0.0033242600000000, -0.0002104200000000, -0.0045209300000000 ] - [ -0.0042212900000000, 0.0002299300000000, -0.0044541500000000 ] - [ -0.0040689800000000, 0.0002034900000000, -0.0043383500000000 ] - [ -0.0043534900000000, -0.0000444700000000, -0.0055874700000000 ] - [ -0.0040244800000000, -0.0001892600000000, -0.0044028300000000 ] - [ -0.0051981900000000, -0.0006395700000000, -0.0048754600000000 ] - [ -0.0042295300000000, -0.0002714000000000, -0.0041543500000000 ] - [ 0.0039031800000000, -0.0001657200000000, 0.0041433800000000 ] - [ 0.0039984100000000, -0.0005717600000000, 0.0041605800000000 ] - [ 0.0036396600000000, -0.0001074700000000, 0.0047322500000000 ] - [ 0.0036681500000000, -0.0001138000000000, 0.0048217800000000 ] - [ 0.0019509500000000, -0.0008816300000000, -0.0085569800000000 ] - [ 0.0020475900000000, -0.0020368600000000, -0.0085255400000000 ] - [ 0.0017103200000000, -0.0014734000000000, -0.0085636900000000 ] - [ 0.0017912700000000, -0.0013955300000000, -0.0086020800000000 ] - [ -0.0008142700000000, -0.0013590500000000, 0.0086621500000000 ] - [ -0.0015732800000000, -0.0014177900000000, 0.0086151300000000 ] - [ -0.0016146900000000, -0.0014366300000000, 0.0086350900000000 ] - [ -0.0016686100000000, -0.0014203800000000, 0.0086186300000000 ] - [ -0.0015934100000000, 0.0014234400000000, 0.0086019100000000 ] - [ -0.0016355100000000, 0.0014251600000000, 0.0086135600000000 ] - [ -0.0015358700000000, 0.0014373400000000, 0.0086646800000000 ] - [ -0.0015837300000000, 0.0014354700000000, 0.0086423300000000 ] - [ 0.0021195300000000, 0.0013093000000000, -0.0089366100000000 ] - [ 0.0016537500000000, 0.0014404000000000, -0.0085468600000000 ] - [ 0.0022522400000000, 0.0010825900000000, -0.0075967500000000 ] - [ 0.0017309000000000, 0.0014731800000000, -0.0086578900000000 ] - [ 0.0044359800000000, 0.0000068800000000, 0.0041721600000000 ] - [ 0.0042404600000000, 0.0003032200000000, 0.0043012300000000 ] - [ 0.0041251100000000, 0.0001603800000000, 0.0043365000000000 ] - [ 0.0040702600000000, 0.0002501600000000, 0.0043324200000000 ] - [ -0.0034684100000000, 0.0003037600000000, -0.0044040300000000 ] - [ -0.0037285900000000, 0.0002302100000000, -0.0043593600000000 ] - [ -0.0037988900000000, 0.0002375800000000, -0.0042435800000000 ] - [ -0.0038889700000000, 0.0002119600000000, -0.0042967800000000 ] - [ -0.0038567400000000, -0.0002444300000000, -0.0042199500000000 ] - [ -0.0037950500000000, -0.0001554600000000, -0.0042149900000000 ] - [ -0.0037954500000000, -0.0002309600000000, -0.0043299700000000 ] - [ -0.0036857700000000, -0.0000710400000000, -0.0044211900000000 ] - [ 0.0041194500000000, -0.0003051400000000, 0.0044411200000000 ] - [ 0.0040783400000000, -0.0001651500000000, 0.0043504200000000 ] - [ 0.0043199000000000, -0.0003893700000000, 0.0043469600000000 ] - [ 0.0041670500000000, -0.0001491200000000, 0.0042860400000000 ] - [ 0.0810510300000000, -0.0046339800000000, -0.0102378100000000 ] - [ 0.0558959100000000, -0.0009312000000000, -0.0061534600000000 ] - [ 0.0548070700000000, -0.0007565800000000, -0.0060057700000000 ] - [ 0.0545971200000000, -0.0008819000000000, -0.0062079900000000 ] - [ -0.0538058900000000, -0.0007822700000000, 0.0059376900000000 ] - [ -0.0538054800000000, -0.0014257000000000, 0.0061597300000000 ] - [ -0.0545080200000000, -0.0008715500000000, 0.0061685300000000 ] - [ -0.0545079500000000, -0.0008162400000000, 0.0062056900000000 ] - [ -0.0547444900000000, 0.0009333100000000, 0.0065359600000000 ] - [ -0.0546125300000000, 0.0008338000000000, 0.0062850700000000 ] - [ -0.0547824900000000, 0.0010238100000000, 0.0056100300000000 ] - [ -0.0546816200000000, 0.0007282600000000, 0.0061296700000000 ] - [ 0.0550681900000000, 0.0001916600000000, -0.0050611700000000 ] - [ 0.0547681900000000, 0.0008669700000000, -0.0060842400000000 ] - [ 0.0550756900000000, 0.0015698900000000, -0.0055377500000000 ] - [ 0.0547671100000000, 0.0008478200000000, -0.0063354800000000 ] - [ 0.0544928300000000, -0.0010196900000000, -0.0062328100000000 ] - [ 0.0544925500000000, -0.0007154200000000, -0.0061916000000000 ] - [ 0.0545223200000000, -0.0008876900000000, -0.0062454800000000 ] - [ 0.0545218000000000, -0.0008617300000000, -0.0062436800000000 ] - [ -0.0576175800000000, -0.0007417500000000, 0.0060653500000000 ] - [ -0.0547860000000000, -0.0009315700000000, 0.0061311800000000 ] - [ -0.0547711700000000, -0.0007646700000000, 0.0063102200000000 ] - [ -0.0545760200000000, -0.0009158700000000, 0.0062416600000000 ] - [ -0.0545806000000000, 0.0009490100000000, 0.0062078800000000 ] - [ -0.0546523700000000, 0.0007146100000000, 0.0061382300000000 ] - [ -0.0546285100000000, 0.0009570300000000, 0.0062842200000000 ] - [ -0.0547527700000000, 0.0006302800000000, 0.0062997300000000 ] - [ 0.0543228200000000, 0.0009065700000000, -0.0062039100000000 ] - [ 0.0545035900000000, 0.0008826600000000, -0.0062355400000000 ] - [ 0.0543236200000000, 0.0009245300000000, -0.0062202300000000 ] - [ 0.0545035100000000, 0.0008697100000000, -0.0062446200000000 ] - [ 0.0396909100000000, -0.0060682400000000, 0.0148718800000000 ] - [ 0.0507130900000000, -0.0057055200000000, 0.0120763500000000 ] - [ 0.0510856400000000, -0.0056849800000000, 0.0119335200000000 ] - [ 0.0509550400000000, -0.0057016800000000, 0.0120139000000000 ] - [ -0.0500261600000000, -0.0099847200000000, -0.0120234600000000 ] - [ -0.0492856100000000, 0.0008697100000000, -0.0132990500000000 ] - [ -0.0507244800000000, -0.0056155900000000, -0.0118418300000000 ] - [ -0.0507582300000000, -0.0056833800000000, -0.0118961200000000 ] - [ -0.0507039900000000, 0.0064737600000000, -0.0105520000000000 ] - [ -0.0508161700000000, 0.0056855900000000, -0.0118256400000000 ] - [ -0.0490235900000000, 0.0062728100000000, -0.0122538900000000 ] - [ -0.0506695400000000, 0.0057755800000000, -0.0121073600000000 ] - [ 0.0508911800000000, 0.0054883100000000, 0.0122795900000000 ] - [ 0.0509315200000000, 0.0057313100000000, 0.0120645200000000 ] - [ 0.0502003600000000, 0.0049943000000000, 0.0116281900000000 ] - [ 0.0507386800000000, 0.0058592800000000, 0.0116114100000000 ] - [ 0.0505416700000000, -0.0056272600000000, 0.0119471500000000 ] - [ 0.0504385700000000, -0.0057592800000000, 0.0118937500000000 ] - [ 0.0508513400000000, -0.0056681100000000, 0.0120163400000000 ] - [ 0.0508429500000000, -0.0057425600000000, 0.0120496100000000 ] - [ -0.0523250400000000, -0.0057899300000000, -0.0122374400000000 ] - [ -0.0511210000000000, -0.0057468100000000, -0.0120630300000000 ] - [ -0.0511194100000000, -0.0057258300000000, -0.0120889400000000 ] - [ -0.0510284100000000, -0.0057319300000000, -0.0120810500000000 ] - [ -0.0511264200000000, 0.0057626700000000, -0.0121367900000000 ] - [ -0.0510731900000000, 0.0057187300000000, -0.0121043300000000 ] - [ -0.0511709800000000, 0.0056966100000000, -0.0120931100000000 ] - [ -0.0511310900000000, 0.0057387500000000, -0.0120533800000000 ] - [ 0.0504597100000000, 0.0056766900000000, 0.0120291900000000 ] - [ 0.0509252000000000, 0.0056951600000000, 0.0120188300000000 ] - [ 0.0498678400000000, 0.0056835700000000, 0.0118205600000000 ] - [ 0.0508501000000000, 0.0056964800000000, 0.0120738600000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0014712800000000, -0.0019196300000000, -0.0088669300000000 ] - [ 0.0017532200000000, -0.0014934900000000, -0.0085929100000000 ] - [ 0.0017293900000000, -0.0013818700000000, -0.0086073500000000 ] - [ 0.0017570400000000, -0.0014793800000000, -0.0086251700000000 ] - [ -0.0019503600000000, -0.0027785600000000, 0.0088207100000000 ] - [ -0.0008068300000000, -0.0020496300000000, 0.0085116400000000 ] - [ -0.0017766500000000, -0.0016106300000000, 0.0084574000000000 ] - [ -0.0017246000000000, -0.0014359100000000, 0.0086043400000000 ] - [ -0.0012460000000000, 0.0017944000000000, 0.0084592200000000 ] - [ -0.0016769700000000, 0.0010930200000000, 0.0086191300000000 ] - [ -0.0010277500000000, 0.0019977700000000, 0.0088215000000000 ] - [ -0.0017070200000000, 0.0011003800000000, 0.0086301700000000 ] - [ 0.0016633700000000, 0.0014094300000000, -0.0086537200000000 ] - [ 0.0017880100000000, 0.0013981900000000, -0.0085901000000000 ] - [ 0.0013228700000000, 0.0014668100000000, -0.0086257300000000 ] - [ 0.0020716600000000, 0.0014174900000000, -0.0085932900000000 ] - [ -0.0007346700000000, 0.0036536100000000, 0.0058508500000000 ] - [ 0.0033392500000000, -0.0010791600000000, 0.0052623800000000 ] - [ 0.0040697100000000, 0.0003611200000000, 0.0045616600000000 ] - [ 0.0038475400000000, -0.0000715100000000, 0.0042779300000000 ] - [ -0.0027574100000000, 0.0017175100000000, -0.0034427400000000 ] - [ -0.0030522900000000, -0.0015106900000000, -0.0045694000000000 ] - [ -0.0041296100000000, 0.0005358300000000, -0.0044100400000000 ] - [ -0.0039628800000000, 0.0000627100000000, -0.0042850200000000 ] - [ -0.0040610100000000, 0.0003011400000000, -0.0040303500000000 ] - [ -0.0039547400000000, -0.0005515800000000, -0.0043416100000000 ] - [ -0.0039196100000000, 0.0007124700000000, -0.0046871400000000 ] - [ -0.0040700100000000, -0.0007846400000000, -0.0041864100000000 ] - [ 0.0034677300000000, -0.0004395600000000, 0.0042549500000000 ] - [ 0.0041877300000000, -0.0003130400000000, 0.0041940500000000 ] - [ 0.0036592800000000, -0.0006391600000000, 0.0035668500000000 ] - [ 0.0045220900000000, -0.0002663100000000, 0.0053779000000000 ] - [ 0.0025233500000000, -0.0004604900000000, -0.0085409200000000 ] - [ 0.0008885500000000, -0.0003340800000000, -0.0086589400000000 ] - [ 0.0019859100000000, -0.0013716400000000, -0.0085371200000000 ] - [ 0.0016981400000000, -0.0014325000000000, -0.0086121500000000 ] - [ -0.0018631500000000, -0.0013154500000000, 0.0086443400000000 ] - [ -0.0017676700000000, -0.0014744300000000, 0.0085878000000000 ] - [ -0.0017613300000000, -0.0013929400000000, 0.0085873600000000 ] - [ -0.0017781300000000, -0.0014472900000000, 0.0085927800000000 ] - [ -0.0017670000000000, 0.0014431500000000, 0.0086021100000000 ] - [ -0.0017915800000000, 0.0014040500000000, 0.0085659100000000 ] - [ -0.0018465400000000, 0.0014203000000000, 0.0085765100000000 ] - [ -0.0017361800000000, 0.0014153400000000, 0.0086329300000000 ] - [ 0.0014794600000000, 0.0015477700000000, -0.0082971000000000 ] - [ 0.0018596100000000, 0.0013662400000000, -0.0085531500000000 ] - [ 0.0015729600000000, 0.0015291500000000, -0.0090003100000000 ] - [ 0.0018626800000000, 0.0013784200000000, -0.0086133200000000 ] - [ 0.0039794600000000, 0.0005569100000000, 0.0043190800000000 ] - [ 0.0038041100000000, -0.0001125400000000, 0.0042963100000000 ] - [ 0.0039825200000000, 0.0003659800000000, 0.0043003600000000 ] - [ 0.0039429000000000, 0.0001279100000000, 0.0042856500000000 ] - [ -0.0040742600000000, 0.0005702700000000, -0.0042287800000000 ] - [ -0.0038781000000000, -0.0000262200000000, -0.0043663100000000 ] - [ -0.0040266200000000, 0.0002629800000000, -0.0043592100000000 ] - [ -0.0039435100000000, 0.0001094100000000, -0.0043242900000000 ] - [ -0.0039124100000000, -0.0002628600000000, -0.0041875200000000 ] - [ -0.0041069500000000, -0.0002022000000000, -0.0044474400000000 ] - [ -0.0039471800000000, -0.0002707900000000, -0.0042678100000000 ] - [ -0.0040808300000000, -0.0002074200000000, -0.0042663700000000 ] - [ 0.0039389500000000, -0.0000053200000000, 0.0042934800000000 ] - [ 0.0039294800000000, -0.0003855300000000, 0.0043059300000000 ] - [ 0.0039484700000000, 0.0000112200000000, 0.0043002900000000 ] - [ 0.0038930400000000, -0.0003934300000000, 0.0043169000000000 ] - [ 0.0582303500000000, -0.0170396600000000, -0.0063742500000000 ] - [ 0.0546296200000000, 0.0007126100000000, -0.0061528400000000 ] - [ 0.0544549800000000, -0.0011741300000000, -0.0062964800000000 ] - [ 0.0545811200000000, -0.0006811100000000, -0.0062399400000000 ] - [ -0.0551315200000000, -0.0019063300000000, 0.0064804500000000 ] - [ -0.0544786200000000, -0.0018939300000000, 0.0063135800000000 ] - [ -0.0545149100000000, -0.0008885400000000, 0.0062861700000000 ] - [ -0.0545702700000000, -0.0008873000000000, 0.0061683300000000 ] - [ -0.0546342600000000, 0.0007296400000000, 0.0061614200000000 ] - [ -0.0545315300000000, 0.0008964100000000, 0.0062701000000000 ] - [ -0.0547246700000000, 0.0007292600000000, 0.0062452600000000 ] - [ -0.0544260000000000, 0.0011955500000000, 0.0063936400000000 ] - [ 0.0552646200000000, 0.0024114000000000, -0.0090530900000000 ] - [ 0.0545470800000000, 0.0009393100000000, -0.0060767600000000 ] - [ 0.0539007800000000, 0.0024118200000000, -0.0033514400000000 ] - [ 0.0545654000000000, 0.0009395100000000, -0.0063069900000000 ] - [ 0.0544134600000000, -0.0008095300000000, -0.0062547800000000 ] - [ 0.0547187800000000, -0.0008092300000000, -0.0062659000000000 ] - [ 0.0545602500000000, -0.0008722300000000, -0.0062041900000000 ] - [ 0.0545864000000000, -0.0008716800000000, -0.0062191900000000 ] - [ -0.0544350100000000, -0.0013521100000000, 0.0062804300000000 ] - [ -0.0546325300000000, -0.0002695700000000, 0.0061956100000000 ] - [ -0.0544635900000000, -0.0010274900000000, 0.0062418100000000 ] - [ -0.0546145800000000, -0.0007273600000000, 0.0062217900000000 ] - [ -0.0546488900000000, 0.0007178200000000, 0.0061747300000000 ] - [ -0.0544121400000000, 0.0010357000000000, 0.0064236700000000 ] - [ -0.0546563800000000, 0.0007194100000000, 0.0062832200000000 ] - [ -0.0543305200000000, 0.0010358700000000, 0.0060710500000000 ] - [ 0.0546227800000000, 0.0007938700000000, -0.0062311100000000 ] - [ 0.0545691300000000, 0.0009185900000000, -0.0062241500000000 ] - [ 0.0546063000000000, 0.0007937000000000, -0.0062297000000000 ] - [ 0.0545809700000000, 0.0009186800000000, -0.0062265000000000 ] - [ 0.0517689000000000, -0.0106036100000000, 0.0113067400000000 ] - [ 0.0509169300000000, -0.0057064800000000, 0.0118984800000000 ] - [ 0.0508217600000000, -0.0059914100000000, 0.0121431800000000 ] - [ 0.0509281700000000, -0.0056055100000000, 0.0120167200000000 ] - [ -0.0500970300000000, 0.0010940800000000, -0.0124387700000000 ] - [ -0.0531750400000000, 0.0037075300000000, -0.0132445100000000 ] - [ -0.0505462000000000, -0.0055526300000000, -0.0119506300000000 ] - [ -0.0509120000000000, -0.0056861400000000, -0.0120337000000000 ] - [ -0.0518067600000000, 0.0055454900000000, -0.0112776800000000 ] - [ -0.0509121600000000, 0.0061506100000000, -0.0121644700000000 ] - [ -0.0519892300000000, 0.0053497300000000, -0.0137821900000000 ] - [ -0.0509570800000000, 0.0060244300000000, -0.0120040400000000 ] - [ 0.0512066600000000, 0.0056322500000000, 0.0120363700000000 ] - [ 0.0508331200000000, 0.0057747300000000, 0.0120844600000000 ] - [ 0.0519992600000000, 0.0059050100000000, 0.0125230800000000 ] - [ 0.0503266600000000, 0.0061038300000000, 0.0111669400000000 ] - [ 0.0499009800000000, -0.0058224200000000, 0.0119125000000000 ] - [ 0.0521045900000000, -0.0060509800000000, 0.0121849200000000 ] - [ 0.0506445200000000, -0.0056914900000000, 0.0120010200000000 ] - [ 0.0509766300000000, -0.0057292900000000, 0.0120551000000000 ] - [ -0.0508130400000000, -0.0057871900000000, -0.0120688600000000 ] - [ -0.0508798900000000, -0.0056671900000000, -0.0120274300000000 ] - [ -0.0508988400000000, -0.0057765400000000, -0.0120269800000000 ] - [ -0.0508872000000000, -0.0056535500000000, -0.0120335100000000 ] - [ -0.0509160000000000, 0.0056210300000000, -0.0120820600000000 ] - [ -0.0508454300000000, 0.0057856400000000, -0.0119771900000000 ] - [ -0.0508663200000000, 0.0056709000000000, -0.0120282600000000 ] - [ -0.0508713100000000, 0.0057337800000000, -0.0120745600000000 ] - [ 0.0512711200000000, 0.0056661500000000, 0.0120710600000000 ] - [ 0.0508509800000000, 0.0057997900000000, 0.0120289700000000 ] - [ 0.0512377700000000, 0.0056245000000000, 0.0121252200000000 ] - [ 0.0508589900000000, 0.0058149400000000, 0.0120463500000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0020435400000000, -0.0009282200000000, -0.0083249200000000 ] - [ 0.0017493200000000, -0.0013498400000000, -0.0086013500000000 ] - [ 0.0017791300000000, -0.0014623600000000, -0.0085854700000000 ] - [ 0.0017492400000000, -0.0013651700000000, -0.0085690900000000 ] - [ -0.0015885900000000, -0.0000219400000000, 0.0083704600000000 ] - [ -0.0027518300000000, -0.0008793200000000, 0.0086701100000000 ] - [ -0.0017309700000000, -0.0012345000000000, 0.0087351800000000 ] - [ -0.0017826200000000, -0.0014096900000000, 0.0085893900000000 ] - [ -0.0022607200000000, 0.0010454800000000, 0.0087172700000000 ] - [ -0.0018306900000000, 0.0017512400000000, 0.0085762600000000 ] - [ -0.0024901900000000, 0.0008412800000000, 0.0083997500000000 ] - [ -0.0018005900000000, 0.0017437700000000, 0.0085606200000000 ] - [ 0.0018439300000000, 0.0014353400000000, -0.0085402100000000 ] - [ 0.0017186500000000, 0.0014459800000000, -0.0086040300000000 ] - [ 0.0021873400000000, 0.0013789700000000, -0.0085656400000000 ] - [ 0.0014317300000000, 0.0014247500000000, -0.0086002600000000 ] - [ 0.0088630500000000, -0.0032760500000000, 0.0027144400000000 ] - [ 0.0045922600000000, 0.0015108000000000, 0.0033647300000000 ] - [ 0.0038734800000000, 0.0000677200000000, 0.0040577900000000 ] - [ 0.0040942700000000, 0.0005025700000000, 0.0043357800000000 ] - [ -0.0050494400000000, -0.0012206700000000, -0.0051800100000000 ] - [ -0.0049014200000000, 0.0019421600000000, -0.0040398900000000 ] - [ -0.0038141800000000, -0.0001008700000000, -0.0042029200000000 ] - [ -0.0039799600000000, 0.0003663400000000, -0.0043294900000000 ] - [ -0.0038798900000000, -0.0007289100000000, -0.0045894700000000 ] - [ -0.0039882200000000, 0.0001192600000000, -0.0042696500000000 ] - [ -0.0040166000000000, -0.0011377300000000, -0.0039135400000000 ] - [ -0.0038707200000000, 0.0003546900000000, -0.0044312500000000 ] - [ 0.0044728300000000, 0.0000112400000000, 0.0043583700000000 ] - [ 0.0037555500000000, -0.0001231700000000, 0.0044182900000000 ] - [ 0.0042805500000000, 0.0002146500000000, 0.0050411800000000 ] - [ 0.0034244100000000, -0.0001799900000000, 0.0032315500000000 ] - [ 0.0009865400000000, -0.0023609700000000, -0.0086537500000000 ] - [ 0.0026190400000000, -0.0025341100000000, -0.0085346300000000 ] - [ 0.0015219300000000, -0.0014721400000000, -0.0086560200000000 ] - [ 0.0018071900000000, -0.0014125900000000, -0.0085816000000000 ] - [ -0.0016408800000000, -0.0015289100000000, 0.0085487700000000 ] - [ -0.0017371100000000, -0.0013698300000000, 0.0086061900000000 ] - [ -0.0017444200000000, -0.0014513700000000, 0.0086065100000000 ] - [ -0.0017275700000000, -0.0013971900000000, 0.0086011000000000 ] - [ -0.0017374700000000, 0.0014015900000000, 0.0085918600000000 ] - [ -0.0017143300000000, 0.0014400600000000, 0.0086281100000000 ] - [ -0.0016615900000000, 0.0014248500000000, 0.0086161500000000 ] - [ -0.0017691700000000, 0.0014288000000000, 0.0085602400000000 ] - [ 0.0020227900000000, 0.0012981900000000, -0.0088967500000000 ] - [ 0.0016472300000000, 0.0014783500000000, -0.0086394500000000 ] - [ 0.0019281400000000, 0.0013175100000000, -0.0081962600000000 ] - [ 0.0016445900000000, 0.0014662400000000, -0.0085810100000000 ] - [ 0.0039634800000000, -0.0001191900000000, 0.0042939900000000 ] - [ 0.0041413200000000, 0.0005417700000000, 0.0043176700000000 ] - [ 0.0039602600000000, 0.0000656900000000, 0.0043151000000000 ] - [ 0.0040001500000000, 0.0003024200000000, 0.0043282800000000 ] - [ -0.0038695300000000, -0.0001433100000000, -0.0043874800000000 ] - [ -0.0040605100000000, 0.0004569800000000, -0.0042495700000000 ] - [ -0.0039155100000000, 0.0001666700000000, -0.0042551900000000 ] - [ -0.0039987700000000, 0.0003225700000000, -0.0042889700000000 ] - [ -0.0040291800000000, -0.0001675900000000, -0.0044243800000000 ] - [ -0.0038351900000000, -0.0002308500000000, -0.0041647500000000 ] - [ -0.0039937600000000, -0.0001570000000000, -0.0043473400000000 ] - [ -0.0038622100000000, -0.0002275300000000, -0.0043467000000000 ] - [ 0.0040028300000000, -0.0004229700000000, 0.0043206500000000 ] - [ 0.0040141600000000, -0.0000465000000000, 0.0043086600000000 ] - [ 0.0039948100000000, -0.0004409800000000, 0.0043121600000000 ] - [ 0.0040496900000000, -0.0000376700000000, 0.0042963100000000 ] - [ 0.0506072300000000, 0.0153407900000000, -0.0060451300000000 ] - [ 0.0545042500000000, -0.0024509500000000, -0.0063060500000000 ] - [ 0.0546808000000000, -0.0005672900000000, -0.0061632300000000 ] - [ 0.0545553600000000, -0.0010577900000000, -0.0062197500000000 ] - [ -0.0540104900000000, 0.0001509300000000, 0.0059807900000000 ] - [ -0.0546542100000000, 0.0001638300000000, 0.0061418600000000 ] - [ -0.0546212200000000, -0.0008521700000000, 0.0061724600000000 ] - [ -0.0545660800000000, -0.0008502900000000, 0.0062908200000000 ] - [ -0.0545027200000000, 0.0010097000000000, 0.0062983000000000 ] - [ -0.0546037900000000, 0.0008423400000000, 0.0061893900000000 ] - [ -0.0544142700000000, 0.0010115800000000, 0.0062119200000000 ] - [ -0.0547085100000000, 0.0005428500000000, 0.0060674100000000 ] - [ 0.0538763400000000, -0.0006635700000000, -0.0034389600000000 ] - [ 0.0545883300000000, 0.0008041700000000, -0.0063835000000000 ] - [ 0.0552281500000000, -0.0006637800000000, -0.0090720600000000 ] - [ 0.0545700800000000, 0.0008048600000000, -0.0061517700000000 ] - [ 0.0547199500000000, -0.0009307300000000, -0.0062027300000000 ] - [ 0.0544168900000000, -0.0009301400000000, -0.0061915000000000 ] - [ 0.0545754900000000, -0.0008679400000000, -0.0062556200000000 ] - [ 0.0545490300000000, -0.0008671900000000, -0.0062400700000000 ] - [ -0.0546887200000000, -0.0003878100000000, 0.0061791800000000 ] - [ -0.0545065700000000, -0.0014680700000000, 0.0062634200000000 ] - [ -0.0546716500000000, -0.0007126500000000, 0.0062166000000000 ] - [ -0.0545217500000000, -0.0010120800000000, 0.0062374900000000 ] - [ -0.0544875300000000, 0.0010197100000000, 0.0062831300000000 ] - [ -0.0547237900000000, 0.0007050800000000, 0.0060337600000000 ] - [ -0.0544808800000000, 0.0010177000000000, 0.0061772000000000 ] - [ -0.0548061500000000, 0.0007055800000000, 0.0063902200000000 ] - [ 0.0545124000000000, 0.0009457400000000, -0.0062285000000000 ] - [ 0.0545662800000000, 0.0008208900000000, -0.0062356500000000 ] - [ 0.0545295100000000, 0.0009464900000000, -0.0062306500000000 ] - [ 0.0545549500000000, 0.0008199000000000, -0.0062326100000000 ] - [ 0.0500562300000000, -0.0008333000000000, 0.0127806400000000 ] - [ 0.0509234800000000, -0.0057187900000000, 0.0121859200000000 ] - [ 0.0510095700000000, -0.0054351200000000, 0.0119442200000000 ] - [ 0.0509046000000000, -0.0058192700000000, 0.0120742100000000 ] - [ -0.0517057600000000, -0.0124444000000000, -0.0116546700000000 ] - [ -0.0485900700000000, -0.0152344600000000, -0.0108361800000000 ] - [ -0.0512828300000000, -0.0058730000000000, -0.0121385700000000 ] - [ -0.0509184500000000, -0.0057361300000000, -0.0120553200000000 ] - [ -0.0500270800000000, 0.0058871900000000, -0.0128074000000000 ] - [ -0.0509192000000000, 0.0052744100000000, -0.0119279500000000 ] - [ -0.0498457000000000, 0.0060921400000000, -0.0103167000000000 ] - [ -0.0508748700000000, 0.0053996000000000, -0.0120831200000000 ] - [ 0.0506250500000000, 0.0057911000000000, 0.0120526500000000 ] - [ 0.0510005900000000, 0.0056510800000000, 0.0120062800000000 ] - [ 0.0498374500000000, 0.0055150900000000, 0.0115717700000000 ] - [ 0.0515098500000000, 0.0053212900000000, 0.0129335600000000 ] - [ 0.0519152700000000, -0.0056086800000000, 0.0121783300000000 ] - [ 0.0497136300000000, -0.0053657700000000, 0.0119016500000000 ] - [ 0.0511863800000000, -0.0057340100000000, 0.0120883000000000 ] - [ 0.0508551200000000, -0.0056949300000000, 0.0120348300000000 ] - [ -0.0510171200000000, -0.0056386100000000, -0.0120202700000000 ] - [ -0.0509538000000000, -0.0057584200000000, -0.0120631000000000 ] - [ -0.0509346000000000, -0.0056486700000000, -0.0120642400000000 ] - [ -0.0509457300000000, -0.0057718000000000, -0.0120590500000000 ] - [ -0.0509171400000000, 0.0058027800000000, -0.0120109100000000 ] - [ -0.0509887000000000, 0.0056398100000000, -0.0121134200000000 ] - [ -0.0509681000000000, 0.0057536500000000, -0.0120586800000000 ] - [ -0.0509611400000000, 0.0056922500000000, -0.0120161200000000 ] - [ 0.0505639600000000, 0.0057596100000000, 0.0120188700000000 ] - [ 0.0509803100000000, 0.0056249200000000, 0.0120619000000000 ] - [ 0.0506004100000000, 0.0058025300000000, 0.0119683800000000 ] - [ 0.0509720700000000, 0.0056094400000000, 0.0120461100000000 ]- atom: 65 displacement: [ -0.0019801980775065, 0.0000000000000000, 0.0098019801863623 ] forces: - [ 0.0026183800000000, -0.0017439500000000, -0.0078606000000000 ] - [ 0.0018413600000000, -0.0014136200000000, -0.0085201700000000 ] - [ 0.0015631500000000, -0.0013445800000000, -0.0088123900000000 ] - [ 0.0017298700000000, -0.0014131900000000, -0.0086471300000000 ] - [ -0.0020777200000000, -0.0018258000000000, 0.0089261400000000 ] - [ -0.0021915000000000, -0.0011312100000000, 0.0088351100000000 ] - [ -0.0016122600000000, -0.0014732000000000, 0.0076934200000000 ] - [ -0.0016930600000000, -0.0013705900000000, 0.0083250000000000 ] - [ -0.0008934000000000, 0.0011341500000000, 0.0079267400000000 ] - [ -0.0018012400000000, 0.0016877400000000, 0.0086056300000000 ] - [ -0.0030517900000000, 0.0013707900000000, 0.0078105500000000 ] - [ -0.0017967700000000, 0.0011566400000000, 0.0087103600000000 ] - [ 0.0018727700000000, 0.0015174200000000, -0.0086259700000000 ] - [ 0.0018224100000000, 0.0013774300000000, -0.0085963800000000 ] - [ 0.0013987000000000, 0.0014273500000000, -0.0085927000000000 ] - [ 0.0017574300000000, 0.0014767300000000, -0.0086013300000000 ] - [ 0.0005520500000000, 0.0022330800000000, 0.0059047800000000 ] - [ 0.0040651500000000, 0.0002567600000000, 0.0043183300000000 ] - [ 0.0037953200000000, 0.0002981500000000, 0.0030405400000000 ] - [ 0.0039458300000000, 0.0001492400000000, 0.0041324400000000 ] - [ -0.0050201700000000, -0.0003058200000000, -0.0035007500000000 ] - [ -0.0037055000000000, 0.0000860900000000, -0.0043634900000000 ] - [ -0.0039646400000000, 0.0001411000000000, -0.0047588000000000 ] - [ -0.0039630000000000, 0.0002659300000000, -0.0044572100000000 ] - [ -0.0034854800000000, 0.0002152100000000, -0.0049455600000000 ] - [ -0.0038129400000000, -0.0002054400000000, -0.0043675300000000 ] - [ -0.0042504000000000, -0.0007004600000000, -0.0047182800000000 ] - [ -0.0041280900000000, -0.0002455200000000, -0.0042315400000000 ] - [ 0.0044460900000000, 0.0000448800000000, 0.0041483000000000 ] - [ 0.0043186200000000, -0.0009518500000000, 0.0039924400000000 ] - [ 0.0037878300000000, -0.0006642700000000, 0.0045873000000000 ] - [ 0.0032293100000000, 0.0010779200000000, 0.0049612900000000 ] - [ 0.0018240000000000, -0.0014108200000000, -0.0085445300000000 ] - [ 0.0017721200000000, -0.0014271500000000, -0.0085847100000000 ] - [ 0.0017458300000000, -0.0014219000000000, -0.0084885900000000 ] - [ 0.0017639600000000, -0.0014154900000000, -0.0086756800000000 ] - [ -0.0013650900000000, -0.0014070700000000, 0.0085722400000000 ] - [ -0.0017020800000000, -0.0013999900000000, 0.0086190600000000 ] - [ -0.0017949500000000, -0.0014259200000000, 0.0085535300000000 ] - [ -0.0017721900000000, -0.0014295500000000, 0.0085725900000000 ] - [ -0.0017003500000000, 0.0014493900000000, 0.0085778900000000 ] - [ -0.0017570600000000, 0.0014128400000000, 0.0085988300000000 ] - [ -0.0018164900000000, 0.0014059100000000, 0.0086195800000000 ] - [ -0.0017510100000000, 0.0014240700000000, 0.0086047000000000 ] - [ 0.0009649100000000, 0.0017921400000000, -0.0078004000000000 ] - [ 0.0016364100000000, 0.0013651200000000, -0.0086197300000000 ] - [ 0.0023518000000000, 0.0010184800000000, -0.0074548900000000 ] - [ 0.0018608600000000, 0.0014557100000000, -0.0086066400000000 ] - [ 0.0040609200000000, 0.0002559400000000, 0.0042924100000000 ] - [ 0.0039997800000000, 0.0002343300000000, 0.0043784400000000 ] - [ 0.0040148600000000, 0.0002226300000000, 0.0042109600000000 ] - [ 0.0039914000000000, 0.0002278700000000, 0.0042198300000000 ] - [ -0.0038184700000000, 0.0001715900000000, -0.0040804800000000 ] - [ -0.0039133300000000, 0.0002166600000000, -0.0042365800000000 ] - [ -0.0039549800000000, 0.0002221700000000, -0.0045165700000000 ] - [ -0.0039584800000000, 0.0001904600000000, -0.0043966100000000 ] - [ -0.0040167800000000, -0.0002150000000000, -0.0042590100000000 ] - [ -0.0040431000000000, -0.0003501000000000, -0.0041733900000000 ] - [ -0.0039022100000000, -0.0002683600000000, -0.0043340500000000 ] - [ -0.0037986700000000, -0.0000160500000000, -0.0044547400000000 ] - [ 0.0039120100000000, -0.0000548500000000, 0.0043777900000000 ] - [ 0.0038998400000000, -0.0002301300000000, 0.0042992300000000 ] - [ 0.0041918600000000, -0.0004004100000000, 0.0043613900000000 ] - [ 0.0040741800000000, -0.0001769100000000, 0.0043178800000000 ] - [ 0.0637760000000000, -0.0017818600000000, -0.0199037900000000 ] - [ 0.0547573900000000, -0.0008079300000000, -0.0063042300000000 ] - [ 0.0544008200000000, -0.0009122100000000, -0.0056475800000000 ] - [ 0.0545533400000000, -0.0008821400000000, -0.0061155500000000 ] - [ -0.0543466800000000, -0.0009342000000000, 0.0060031800000000 ] - [ -0.0541287100000000, -0.0012250900000000, 0.0060495000000000 ] - [ -0.0545317600000000, -0.0008098800000000, 0.0063519000000000 ] - [ -0.0544958500000000, -0.0009149800000000, 0.0063595600000000 ] - [ -0.0549031900000000, 0.0008167900000000, 0.0066250000000000 ] - [ -0.0546314100000000, 0.0009015600000000, 0.0062859900000000 ] - [ -0.0539986700000000, 0.0009175800000000, 0.0061590100000000 ] - [ -0.0544932300000000, 0.0010017300000000, 0.0061611100000000 ] - [ 0.0540034700000000, -0.0020375700000000, -0.0030010700000000 ] - [ 0.0547107100000000, 0.0009450000000000, -0.0062988600000000 ] - [ 0.0535291800000000, 0.0037879900000000, -0.0030442700000000 ] - [ 0.0544645400000000, 0.0007144500000000, -0.0063527000000000 ] - [ 0.0545158000000000, -0.0009359800000000, -0.0062689600000000 ] - [ 0.0545565400000000, -0.0008647000000000, -0.0062606700000000 ] - [ 0.0545735600000000, -0.0008630100000000, -0.0061819500000000 ] - [ 0.0545743000000000, -0.0008432700000000, -0.0061819900000000 ] - [ -0.0550090700000000, -0.0008936400000000, 0.0058365100000000 ] - [ -0.0545145400000000, -0.0008494300000000, 0.0061254000000000 ] - [ -0.0546871500000000, -0.0008601800000000, 0.0066151600000000 ] - [ -0.0545819000000000, -0.0008711200000000, 0.0063244000000000 ] - [ -0.0545497800000000, 0.0008328700000000, 0.0062665800000000 ] - [ -0.0544956600000000, 0.0010288100000000, 0.0062629900000000 ] - [ -0.0546333800000000, 0.0009395400000000, 0.0062309900000000 ] - [ -0.0546747300000000, 0.0006646800000000, 0.0062282200000000 ] - [ 0.0545118400000000, 0.0008767400000000, -0.0062351100000000 ] - [ 0.0545706900000000, 0.0008690500000000, -0.0062318100000000 ] - [ 0.0544917200000000, 0.0008818400000000, -0.0062401600000000 ] - [ 0.0545610900000000, 0.0008644400000000, -0.0062343300000000 ] - [ 0.0456459800000000, -0.0060059500000000, 0.0120222000000000 ] - [ 0.0507715900000000, -0.0057796300000000, 0.0119562800000000 ] - [ 0.0512334400000000, -0.0054908700000000, 0.0127144200000000 ] - [ 0.0509612700000000, -0.0057161100000000, 0.0121230600000000 ] - [ -0.0505560200000000, -0.0068973300000000, -0.0124968000000000 ] - [ -0.0503269500000000, -0.0034008600000000, -0.0131601900000000 ] - [ -0.0508804900000000, -0.0056880300000000, -0.0114513000000000 ] - [ -0.0510065800000000, -0.0058164100000000, -0.0115715200000000 ] - [ -0.0528297900000000, 0.0070427700000000, -0.0098908400000000 ] - [ -0.0509947000000000, 0.0054039400000000, -0.0121133500000000 ] - [ -0.0487424000000000, 0.0029406900000000, -0.0074736600000000 ] - [ -0.0507581000000000, 0.0059028200000000, -0.0121112700000000 ] - [ 0.0506400200000000, 0.0056683100000000, 0.0122765200000000 ] - [ 0.0508756300000000, 0.0056741900000000, 0.0121490500000000 ] - [ 0.0519762400000000, 0.0065775600000000, 0.0119349900000000 ] - [ 0.0508751600000000, 0.0057171900000000, 0.0117839200000000 ] - [ 0.0508501500000000, -0.0056804900000000, 0.0119972700000000 ] - [ 0.0508877000000000, -0.0057672300000000, 0.0119286400000000 ] - [ 0.0509016100000000, -0.0056924700000000, 0.0120779200000000 ] - [ 0.0509071000000000, -0.0057282900000000, 0.0121406400000000 ] - [ -0.0514839100000000, -0.0056538800000000, -0.0121196400000000 ] - [ -0.0509577700000000, -0.0057318600000000, -0.0121105500000000 ] - [ -0.0509145700000000, -0.0057511500000000, -0.0119307400000000 ] - [ -0.0509019400000000, -0.0057107700000000, -0.0119837900000000 ] - [ -0.0509707500000000, 0.0057245700000000, -0.0120770700000000 ] - [ -0.0508965500000000, 0.0057052000000000, -0.0120876300000000 ] - [ -0.0509103100000000, 0.0057144900000000, -0.0120102300000000 ] - [ -0.0509623200000000, 0.0057181400000000, -0.0119985000000000 ] - [ 0.0518140100000000, 0.0056732900000000, 0.0120542900000000 ] - [ 0.0510529700000000, 0.0057368500000000, 0.0120954600000000 ] - [ 0.0497248600000000, 0.0056933900000000, 0.0116788700000000 ] - [ 0.0508043300000000, 0.0057193200000000, 0.0120027800000000 ]- atom: 65 displacement: [ 0.0019801980775065, 0.0000000000000000, -0.0098019801863623 ] forces: - [ 0.0008967800000000, -0.0011014300000000, -0.0093266300000000 ] - [ 0.0016659500000000, -0.0014307600000000, -0.0086738700000000 ] - [ 0.0019396400000000, -0.0014989500000000, -0.0083815900000000 ] - [ 0.0017748600000000, -0.0014308200000000, -0.0085468100000000 ] - [ -0.0014305200000000, -0.0010080400000000, 0.0082664100000000 ] - [ -0.0013163800000000, -0.0017087600000000, 0.0083579500000000 ] - [ -0.0018935100000000, -0.0013720700000000, 0.0094982200000000 ] - [ -0.0018131900000000, -0.0014709600000000, 0.0088681600000000 ] - [ -0.0026344200000000, 0.0016944400000000, 0.0092175400000000 ] - [ -0.0017053100000000, 0.0011541200000000, 0.0085859200000000 ] - [ -0.0005174500000000, 0.0014420700000000, 0.0094448800000000 ] - [ -0.0017101600000000, 0.0016850300000000, 0.0084860200000000 ] - [ 0.0016326400000000, 0.0013266100000000, -0.0085688300000000 ] - [ 0.0016822200000000, 0.0014670200000000, -0.0085994200000000 ] - [ 0.0021083100000000, 0.0014185000000000, -0.0086011900000000 ] - [ 0.0017488100000000, 0.0013674600000000, -0.0085922500000000 ] - [ 0.0074394500000000, -0.0018564200000000, 0.0027262200000000 ] - [ 0.0038831000000000, 0.0001801100000000, 0.0042862600000000 ] - [ 0.0041435900000000, 0.0001331800000000, 0.0055613600000000 ] - [ 0.0039947200000000, 0.0002809400000000, 0.0044809800000000 ] - [ -0.0028939200000000, 0.0007632600000000, -0.0051062600000000 ] - [ -0.0042319400000000, 0.0003424800000000, -0.0042508800000000 ] - [ -0.0039795300000000, 0.0002887900000000, -0.0038562800000000 ] - [ -0.0039803900000000, 0.0001670400000000, -0.0041562000000000 ] - [ -0.0044583800000000, -0.0006503800000000, -0.0036790100000000 ] - [ -0.0041290700000000, -0.0002245500000000, -0.0042484300000000 ] - [ -0.0036665900000000, 0.0002689000000000, -0.0038646600000000 ] - [ -0.0038163500000000, -0.0001865100000000, -0.0043792500000000 ] - [ 0.0034938000000000, -0.0004765500000000, 0.0044606600000000 ] - [ 0.0036231600000000, 0.0005244300000000, 0.0046177900000000 ] - [ 0.0041537100000000, 0.0002343500000000, 0.0040329500000000 ] - [ 0.0047077900000000, -0.0015037700000000, 0.0036646400000000 ] - [ 0.0016747800000000, -0.0014378300000000, -0.0086504900000000 ] - [ 0.0017316300000000, -0.0014163700000000, -0.0086097300000000 ] - [ 0.0017609200000000, -0.0014225400000000, -0.0087049100000000 ] - [ 0.0017430800000000, -0.0014279300000000, -0.0085184300000000 ] - [ -0.0021371000000000, -0.0014375200000000, 0.0086210100000000 ] - [ -0.0018025400000000, -0.0014442700000000, 0.0085748900000000 ] - [ -0.0017100000000000, -0.0014185000000000, 0.0086406000000000 ] - [ -0.0017324100000000, -0.0014147400000000, 0.0086216100000000 ] - [ -0.0018043000000000, 0.0013949300000000, 0.0086159700000000 ] - [ -0.0017481600000000, 0.0014316400000000, 0.0085951500000000 ] - [ -0.0016880600000000, 0.0014386300000000, 0.0085756900000000 ] - [ -0.0017528300000000, 0.0014203000000000, 0.0085898400000000 ] - [ 0.0025425500000000, 0.0010451200000000, -0.0094099200000000 ] - [ 0.0018686400000000, 0.0014801500000000, -0.0085750500000000 ] - [ 0.0011517300000000, 0.0018171400000000, -0.0097201600000000 ] - [ 0.0016450800000000, 0.0013894900000000, -0.0085871400000000 ] - [ 0.0038820500000000, 0.0001765800000000, 0.0043201000000000 ] - [ 0.0039421400000000, 0.0001982400000000, 0.0042351400000000 ] - [ 0.0039293000000000, 0.0002080300000000, 0.0044022300000000 ] - [ 0.0039518800000000, 0.0002043000000000, 0.0043935000000000 ] - [ -0.0041222000000000, 0.0002584800000000, -0.0045301700000000 ] - [ -0.0040286800000000, 0.0002141600000000, -0.0043762900000000 ] - [ -0.0039848100000000, 0.0002095200000000, -0.0040959400000000 ] - [ -0.0039828800000000, 0.0002407900000000, -0.0042168300000000 ] - [ -0.0039246800000000, -0.0002162200000000, -0.0043556700000000 ] - [ -0.0038971200000000, -0.0000791500000000, -0.0044416500000000 ] - [ -0.0040392300000000, -0.0001633400000000, -0.0042784900000000 ] - [ -0.0041407400000000, -0.0004131300000000, -0.0041592400000000 ] - [ 0.0040321100000000, -0.0003789300000000, 0.0042356900000000 ] - [ 0.0040435600000000, -0.0002014700000000, 0.0043128500000000 ] - [ 0.0037531400000000, -0.0000340000000000, 0.0042534100000000 ] - [ 0.0038691800000000, -0.0002535500000000, 0.0042962700000000 ] - [ 0.0452888900000000, 0.0000492200000000, 0.0073316000000000 ] - [ 0.0543786000000000, -0.0009339300000000, -0.0061541100000000 ] - [ 0.0547391300000000, -0.0008260100000000, -0.0068100000000000 ] - [ 0.0545837100000000, -0.0008576100000000, -0.0063434700000000 ] - [ -0.0547872800000000, -0.0008018400000000, 0.0064542400000000 ] - [ -0.0550102900000000, -0.0005136000000000, 0.0064112800000000 ] - [ -0.0546047000000000, -0.0009293600000000, 0.0061064800000000 ] - [ -0.0546399500000000, -0.0008253900000000, 0.0060998800000000 ] - [ -0.0542312900000000, 0.0009258900000000, 0.0058354500000000 ] - [ -0.0545055500000000, 0.0008374900000000, 0.0061737800000000 ] - [ -0.0551360200000000, 0.0008237000000000, 0.0062946300000000 ] - [ -0.0546448800000000, 0.0007379500000000, 0.0062962400000000 ] - [ 0.0551424500000000, 0.0038333900000000, -0.0095071300000000 ] - [ 0.0544253400000000, 0.0007940600000000, -0.0061565300000000 ] - [ 0.0555898400000000, -0.0019895700000000, -0.0093639700000000 ] - [ 0.0546719000000000, 0.0010234000000000, -0.0061104300000000 ] - [ 0.0546216000000000, -0.0008037200000000, -0.0061903600000000 ] - [ 0.0545804100000000, -0.0008754800000000, -0.0061987600000000 ] - [ 0.0545634000000000, -0.0008767200000000, -0.0062771600000000 ] - [ 0.0545626500000000, -0.0008963400000000, -0.0062772200000000 ] - [ -0.0541255300000000, -0.0008453400000000, 0.0066169500000000 ] - [ -0.0546195800000000, -0.0008915000000000, 0.0063346400000000 ] - [ -0.0544535200000000, -0.0008773000000000, 0.0058440000000000 ] - [ -0.0545560500000000, -0.0008685500000000, 0.0061346100000000 ] - [ -0.0545874600000000, 0.0009076500000000, 0.0061940000000000 ] - [ -0.0546424700000000, 0.0007088200000000, 0.0061966100000000 ] - [ -0.0545032000000000, 0.0008010500000000, 0.0062266400000000 ] - [ -0.0544638500000000, 0.0010724600000000, 0.0062303100000000 ] - [ 0.0546244300000000, 0.0008629300000000, -0.0062229500000000 ] - [ 0.0545664400000000, 0.0008705100000000, -0.0062267400000000 ] - [ 0.0546433000000000, 0.0008579100000000, -0.0062199200000000 ] - [ 0.0545758300000000, 0.0008752700000000, -0.0062254900000000 ] - [ 0.0561657900000000, -0.0054118300000000, 0.0120880800000000 ] - [ 0.0510581300000000, -0.0056454200000000, 0.0121403700000000 ] - [ 0.0506045700000000, -0.0059295000000000, 0.0113796800000000 ] - [ 0.0508723800000000, -0.0057095700000000, 0.0119697200000000 ] - [ -0.0512777800000000, -0.0045627000000000, -0.0115923500000000 ] - [ -0.0515008100000000, -0.0079939800000000, -0.0109338300000000 ] - [ -0.0509475700000000, -0.0057359700000000, -0.0126400400000000 ] - [ -0.0508269700000000, -0.0056122300000000, -0.0125189800000000 ] - [ -0.0489640000000000, 0.0043615800000000, -0.0142236700000000 ] - [ -0.0508362400000000, 0.0060231300000000, -0.0119748900000000 ] - [ -0.0530472400000000, 0.0084324000000000, -0.0165429300000000 ] - [ -0.0510713400000000, 0.0055229800000000, -0.0119849200000000 ] - [ 0.0511934100000000, 0.0057552100000000, 0.0118194200000000 ] - [ 0.0509567500000000, 0.0057513500000000, 0.0119465900000000 ] - [ 0.0498631800000000, 0.0048581200000000, 0.0121480500000000 ] - [ 0.0509558300000000, 0.0057083100000000, 0.0123043200000000 ] - [ 0.0509875600000000, -0.0057442000000000, 0.0120987500000000 ] - [ 0.0509447800000000, -0.0056592000000000, 0.0121649400000000 ] - [ 0.0509290700000000, -0.0057322900000000, 0.0120151200000000 ] - [ 0.0509245100000000, -0.0056977800000000, 0.0119526400000000 ] - [ -0.0503521900000000, -0.0057708700000000, -0.0119731000000000 ] - [ -0.0508752700000000, -0.0056935100000000, -0.0119831500000000 ] - [ -0.0509199700000000, -0.0056738300000000, -0.0121624400000000 ] - [ -0.0509317600000000, -0.0057148000000000, -0.0121095200000000 ] - [ -0.0508625000000000, 0.0057012900000000, -0.0120153900000000 ] - [ -0.0509369400000000, 0.0057203500000000, -0.0120054800000000 ] - [ -0.0509239500000000, 0.0057109900000000, -0.0120843700000000 ] - [ -0.0508720400000000, 0.0057072300000000, -0.0120952100000000 ] - [ 0.0500084300000000, 0.0057520900000000, 0.0120399100000000 ] - [ 0.0507787800000000, 0.0056880800000000, 0.0119986800000000 ] - [ 0.0520924000000000, 0.0057327700000000, 0.0124092000000000 ] - [ 0.0510271800000000, 0.0057056200000000, 0.0120894500000000 ]- atom: 97 displacement: [ 0.0099999230375928, 0.0000000000000000, -0.0000392331775533 ] forces: - [ 0.0797355800000000, -0.0038027100000000, 0.0042519000000000 ] - [ 0.0020421900000000, -0.0015468000000000, -0.0085881700000000 ] - [ 0.0020339700000000, -0.0016348000000000, -0.0084365300000000 ] - [ 0.0019150500000000, -0.0013504100000000, -0.0085600600000000 ] - [ -0.0019810500000000, -0.0000515200000000, 0.0088178900000000 ] - [ -0.0015795000000000, -0.0026425000000000, 0.0089144100000000 ] - [ -0.0017407000000000, -0.0012747300000000, 0.0084917100000000 ] - [ -0.0018145000000000, -0.0014891700000000, 0.0085404700000000 ] - [ -0.0031996800000000, 0.0013900800000000, 0.0078219300000000 ] - [ -0.0017331600000000, 0.0015552100000000, 0.0084967200000000 ] - [ -0.0019439300000000, 0.0010168200000000, 0.0097318900000000 ] - [ -0.0018609300000000, 0.0014795200000000, 0.0086938300000000 ] - [ 0.0021494000000000, 0.0012981800000000, -0.0084154700000000 ] - [ 0.0020202300000000, 0.0015483800000000, -0.0086004200000000 ] - [ 0.0026809600000000, 0.0013741800000000, -0.0085305900000000 ] - [ 0.0020002100000000, 0.0015423400000000, -0.0085125500000000 ] - [ 0.0283367600000000, 0.0314673000000000, -0.0072398900000000 ] - [ 0.0046614200000000, 0.0003578300000000, 0.0042546400000000 ] - [ 0.0045883500000000, 0.0001848400000000, 0.0045584000000000 ] - [ 0.0042236800000000, 0.0003539400000000, 0.0043551900000000 ] - [ 0.0205310700000000, -0.0291780000000000, -0.0150057700000000 ] - [ -0.0034526700000000, 0.0001910600000000, -0.0042339200000000 ] - [ -0.0035914300000000, 0.0001447500000000, -0.0042890100000000 ] - [ -0.0036242800000000, 0.0002181600000000, -0.0042954000000000 ] - [ -0.0018974200000000, -0.0005808200000000, -0.0033371200000000 ] - [ -0.0034914300000000, -0.0002200300000000, -0.0043214700000000 ] - [ -0.0031828000000000, -0.0006879800000000, -0.0031272100000000 ] - [ -0.0036743000000000, -0.0001576300000000, -0.0041757100000000 ] - [ 0.0047641100000000, 0.0000840800000000, 0.0042125800000000 ] - [ 0.0056712800000000, -0.0012819900000000, 0.0036351800000000 ] - [ 0.0041713400000000, 0.0002163600000000, 0.0044527700000000 ] - [ 0.0046949600000000, -0.0003756000000000, 0.0046375500000000 ] - [ 0.0011266500000000, -0.0016189400000000, -0.0087080400000000 ] - [ 0.0011354800000000, -0.0012255100000000, -0.0087236800000000 ] - [ 0.0014639300000000, -0.0014443700000000, -0.0086639700000000 ] - [ 0.0014912500000000, -0.0014156900000000, -0.0086693500000000 ] - [ -0.0106013400000000, -0.0017602700000000, 0.0079804000000000 ] - [ -0.0017787600000000, -0.0014509700000000, 0.0086317400000000 ] - [ -0.0017672300000000, -0.0015477900000000, 0.0085301700000000 ] - [ -0.0017566700000000, -0.0014085600000000, 0.0085684400000000 ] - [ -0.0018313200000000, 0.0012496000000000, 0.0087628800000000 ] - [ -0.0017402600000000, 0.0015681700000000, 0.0086706700000000 ] - [ -0.0016727700000000, 0.0012591600000000, 0.0083675900000000 ] - [ -0.0016877600000000, 0.0015552100000000, 0.0084947500000000 ] - [ 0.0010372700000000, 0.0014189100000000, -0.0086906400000000 ] - [ 0.0014451400000000, 0.0014233000000000, -0.0086504300000000 ] - [ 0.0009890800000000, 0.0014518300000000, -0.0088955100000000 ] - [ 0.0014795100000000, 0.0014075500000000, -0.0086388700000000 ] - [ 0.0026232800000000, -0.0007736500000000, 0.0050184100000000 ] - [ 0.0033090100000000, 0.0004093500000000, 0.0044793700000000 ] - [ 0.0036873200000000, 0.0000697800000000, 0.0042038400000000 ] - [ 0.0037227100000000, 0.0003051100000000, 0.0042135600000000 ] - [ -0.0054622600000000, 0.0012106100000000, -0.0042390700000000 ] - [ -0.0046980200000000, 0.0000056200000000, -0.0041793700000000 ] - [ -0.0043470300000000, 0.0002554300000000, -0.0045290700000000 ] - [ -0.0041726100000000, 0.0002342500000000, -0.0043714300000000 ] - [ -0.0043202900000000, -0.0002983000000000, -0.0042558100000000 ] - [ -0.0045832500000000, -0.0000363400000000, -0.0042662200000000 ] - [ -0.0042539200000000, -0.0002936000000000, -0.0044963500000000 ] - [ -0.0043702100000000, 0.0000271000000000, -0.0044048600000000 ] - [ 0.0033194100000000, -0.0003965900000000, 0.0043404400000000 ] - [ 0.0036591700000000, -0.0001508500000000, 0.0043309500000000 ] - [ 0.0033503100000000, -0.0004498700000000, 0.0033613300000000 ] - [ 0.0037124900000000, -0.0001769800000000, 0.0041960200000000 ] - [ 0.0658193200000000, -0.0000116100000000, -0.0092965400000000 ] - [ 0.0547707600000000, -0.0008718000000000, -0.0063343000000000 ] - [ 0.0543976600000000, -0.0009638300000000, -0.0059434000000000 ] - [ 0.0545285100000000, -0.0008581800000000, -0.0061922100000000 ] - [ -0.0562357300000000, 0.0014207600000000, 0.0065052500000000 ] - [ -0.0554756500000000, -0.0016738400000000, 0.0064217300000000 ] - [ -0.0547257400000000, -0.0008730500000000, 0.0061047400000000 ] - [ -0.0547593900000000, -0.0012388000000000, 0.0062229500000000 ] - [ -0.0547923700000000, -0.0000267200000000, 0.0041917800000000 ] - [ -0.0546679200000000, 0.0008728700000000, 0.0061293700000000 ] - [ -0.0564743100000000, -0.0001991700000000, 0.0080281200000000 ] - [ -0.0548145000000000, 0.0008285700000000, 0.0063398100000000 ] - [ 0.0552899700000000, -0.0002072400000000, -0.0050053800000000 ] - [ 0.0547439700000000, 0.0014592000000000, -0.0062343400000000 ] - [ 0.0545917900000000, 0.0005789900000000, -0.0065077200000000 ] - [ 0.0545529100000000, 0.0009539500000000, -0.0062740800000000 ] - [ 0.0550446400000000, 0.0003289400000000, -0.0061620300000000 ] - [ 0.0549420700000000, -0.0018799200000000, -0.0062241600000000 ] - [ 0.0546418500000000, -0.0008093000000000, -0.0062234900000000 ] - [ 0.0546338600000000, -0.0011409400000000, -0.0062303000000000 ] - [ -0.0531507800000000, -0.0009725300000000, 0.0059380300000000 ] - [ -0.0543620500000000, -0.0009073600000000, 0.0062293500000000 ] - [ -0.0543637700000000, -0.0008877400000000, 0.0062740200000000 ] - [ -0.0544558100000000, -0.0008989700000000, 0.0062674200000000 ] - [ -0.0543580400000000, 0.0008705600000000, 0.0062169700000000 ] - [ -0.0544116400000000, 0.0009414900000000, 0.0062822800000000 ] - [ -0.0543135200000000, 0.0009208500000000, 0.0062884600000000 ] - [ -0.0543528300000000, 0.0009140400000000, 0.0062272400000000 ] - [ 0.0556108700000000, 0.0005502400000000, -0.0072287500000000 ] - [ 0.0546343300000000, 0.0009265500000000, -0.0063298500000000 ] - [ 0.0550320500000000, 0.0005147000000000, -0.0052109500000000 ] - [ 0.0545596100000000, 0.0009346100000000, -0.0060915200000000 ] - [ -0.0740565500000000, -0.0058992400000000, 0.0136780300000000 ] - [ 0.0500609800000000, -0.0056620900000000, 0.0120891300000000 ] - [ 0.0502866500000000, -0.0054824400000000, 0.0117639400000000 ] - [ 0.0506301800000000, -0.0057785000000000, 0.0119629100000000 ] - [ -0.0560617100000000, -0.0019640000000000, -0.0127653500000000 ] - [ -0.0560439900000000, -0.0090293400000000, -0.0093917700000000 ] - [ -0.0511302600000000, -0.0058469000000000, -0.0120613900000000 ] - [ -0.0511302000000000, -0.0055562100000000, -0.0117953800000000 ] - [ -0.0492588600000000, 0.0096130300000000, -0.0048918400000000 ] - [ -0.0511657300000000, 0.0054165100000000, -0.0120579500000000 ] - [ -0.0514466000000000, 0.0061416500000000, -0.0126340200000000 ] - [ -0.0510033100000000, 0.0055924600000000, -0.0121496600000000 ] - [ 0.0501390900000000, 0.0061388600000000, 0.0121388000000000 ] - [ 0.0504844600000000, 0.0054402200000000, 0.0120539600000000 ] - [ 0.0501398400000000, 0.0047815900000000, 0.0103243400000000 ] - [ 0.0504848500000000, 0.0055375500000000, 0.0118022000000000 ] - [ 0.0516983100000000, -0.0059328600000000, 0.0119939400000000 ] - [ 0.0516990100000000, -0.0056401800000000, 0.0121191100000000 ] - [ 0.0512666500000000, -0.0057363600000000, 0.0121694400000000 ] - [ 0.0512666400000000, -0.0057920200000000, 0.0121836000000000 ] - [ -0.0461366700000000, -0.0052616800000000, -0.0115489500000000 ] - [ -0.0506784600000000, -0.0057798700000000, -0.0120785900000000 ] - [ -0.0506083600000000, -0.0055393200000000, -0.0119340300000000 ] - [ -0.0507751600000000, -0.0057587900000000, -0.0119915300000000 ] - [ -0.0506633600000000, 0.0059228900000000, -0.0122300400000000 ] - [ -0.0507399300000000, 0.0055251100000000, -0.0120773600000000 ] - [ -0.0508594700000000, 0.0059166500000000, -0.0118487300000000 ] - [ -0.0507598200000000, 0.0055727600000000, -0.0119463800000000 ] - [ 0.0518691000000000, 0.0058609800000000, 0.0121320300000000 ] - [ 0.0512905700000000, 0.0057092500000000, 0.0121109600000000 ] - [ 0.0518697300000000, 0.0055866700000000, 0.0125443100000000 ] - [ 0.0512911900000000, 0.0057572700000000, 0.0121920900000000 ]- atom: 97 displacement: [ -0.0099999230375928, 0.0000000000000000, 0.0000392331775533 ] forces: - [ -0.0721458700000000, 0.0006868200000000, -0.0206441600000000 ] - [ 0.0014642000000000, -0.0012977400000000, -0.0086048300000000 ] - [ 0.0014720500000000, -0.0012107400000000, -0.0087560400000000 ] - [ 0.0015906500000000, -0.0014934200000000, -0.0086345000000000 ] - [ -0.0015156000000000, -0.0027954400000000, 0.0083780500000000 ] - [ -0.0019209000000000, -0.0001977100000000, 0.0082809400000000 ] - [ -0.0017659800000000, -0.0015693500000000, 0.0087019200000000 ] - [ -0.0016918200000000, -0.0013559000000000, 0.0086529400000000 ] - [ -0.0003171400000000, 0.0014586900000000, 0.0093751800000000 ] - [ -0.0017739100000000, 0.0012890400000000, 0.0086971300000000 ] - [ -0.0015625200000000, 0.0018287900000000, 0.0074566700000000 ] - [ -0.0016449900000000, 0.0013649300000000, 0.0085001700000000 ] - [ 0.0013634900000000, 0.0015450500000000, -0.0087800900000000 ] - [ 0.0014859400000000, 0.0012964200000000, -0.0085958600000000 ] - [ 0.0008297500000000, 0.0014711300000000, -0.0086598200000000 ] - [ 0.0015045800000000, 0.0013010300000000, -0.0086798300000000 ] - [ -0.0207017400000000, -0.0318045100000000, 0.0160412900000000 ] - [ 0.0032660000000000, 0.0000709800000000, 0.0043688000000000 ] - [ 0.0033562400000000, 0.0002462200000000, 0.0040543300000000 ] - [ 0.0037185400000000, 0.0000788000000000, 0.0042563600000000 ] - [ -0.0287647800000000, 0.0302844300000000, 0.0067530600000000 ] - [ -0.0045022600000000, 0.0002407700000000, -0.0043746000000000 ] - [ -0.0043502300000000, 0.0002865900000000, -0.0043299800000000 ] - [ -0.0043177000000000, 0.0002132300000000, -0.0043183700000000 ] - [ -0.0060360500000000, 0.0001429800000000, -0.0052666500000000 ] - [ -0.0044504500000000, -0.0002108800000000, -0.0042918600000000 ] - [ -0.0047635400000000, 0.0002530900000000, -0.0054824500000000 ] - [ -0.0042685000000000, -0.0002732900000000, -0.0044375800000000 ] - [ 0.0031748700000000, -0.0005088600000000, 0.0043986600000000 ] - [ 0.0022759000000000, 0.0008416000000000, 0.0049678800000000 ] - [ 0.0037667400000000, -0.0006444500000000, 0.0041547400000000 ] - [ 0.0032459100000000, -0.0000573400000000, 0.0039738500000000 ] - [ 0.0023773300000000, -0.0012258500000000, -0.0084855100000000 ] - [ 0.0023690600000000, -0.0016191800000000, -0.0084699900000000 ] - [ 0.0020397400000000, -0.0014003300000000, -0.0085306300000000 ] - [ 0.0020120300000000, -0.0014288300000000, -0.0085256000000000 ] - [ 0.0070878500000000, -0.0011027900000000, 0.0092326800000000 ] - [ -0.0017247200000000, -0.0013938600000000, 0.0085633900000000 ] - [ -0.0017373200000000, -0.0012976300000000, 0.0086634200000000 ] - [ -0.0017479200000000, -0.0014359100000000, 0.0086259400000000 ] - [ -0.0016723200000000, 0.0015935700000000, 0.0084341500000000 ] - [ -0.0017633700000000, 0.0012770900000000, 0.0085246600000000 ] - [ -0.0018313000000000, 0.0015828300000000, 0.0088236800000000 ] - [ -0.0018160600000000, 0.0012902800000000, 0.0086989300000000 ] - [ 0.0024634000000000, 0.0014253600000000, -0.0085038300000000 ] - [ 0.0020585400000000, 0.0014214000000000, -0.0085435400000000 ] - [ 0.0025131600000000, 0.0013921400000000, -0.0082980700000000 ] - [ 0.0020246600000000, 0.0014367800000000, -0.0085555400000000 ] - [ 0.0053117600000000, 0.0011848600000000, 0.0036071300000000 ] - [ 0.0046308100000000, 0.0000226600000000, 0.0041351000000000 ] - [ 0.0042542100000000, 0.0003613400000000, 0.0044081400000000 ] - [ 0.0042190600000000, 0.0001270900000000, 0.0043989800000000 ] - [ -0.0024898400000000, -0.0007582900000000, -0.0043718900000000 ] - [ -0.0032462100000000, 0.0004250400000000, -0.0044334500000000 ] - [ -0.0035963700000000, 0.0001762000000000, -0.0040859900000000 ] - [ -0.0037699200000000, 0.0001972000000000, -0.0042418000000000 ] - [ -0.0036226500000000, -0.0001336600000000, -0.0043560300000000 ] - [ -0.0033615300000000, -0.0003939200000000, -0.0043462700000000 ] - [ -0.0036885400000000, -0.0001390500000000, -0.0041176100000000 ] - [ -0.0035720500000000, -0.0004558100000000, -0.0042091800000000 ] - [ 0.0046201400000000, -0.0000356800000000, 0.0042729900000000 ] - [ 0.0042826900000000, -0.0002804200000000, 0.0042827100000000 ] - [ 0.0045886000000000, 0.0000160500000000, 0.0052397600000000 ] - [ 0.0042294700000000, -0.0002541200000000, 0.0044162100000000 ] - [ 0.0432010600000000, -0.0017292500000000, -0.0031334000000000 ] - [ 0.0543638800000000, -0.0008654000000000, -0.0061258200000000 ] - [ 0.0547393000000000, -0.0007749200000000, -0.0065115000000000 ] - [ 0.0546081400000000, -0.0008812700000000, -0.0062664200000000 ] - [ -0.0529461100000000, -0.0031532800000000, 0.0059633300000000 ] - [ -0.0536919100000000, -0.0000625600000000, 0.0060418300000000 ] - [ -0.0544119100000000, -0.0008661100000000, 0.0063551500000000 ] - [ -0.0543767400000000, -0.0005017200000000, 0.0062361700000000 ] - [ -0.0543519000000000, 0.0017575000000000, 0.0082412200000000 ] - [ -0.0544697200000000, 0.0008638800000000, 0.0063308700000000 ] - [ -0.0526862000000000, 0.0019304300000000, 0.0044382400000000 ] - [ -0.0543217100000000, 0.0009102600000000, 0.0061198900000000 ] - [ 0.0538449200000000, 0.0019505900000000, -0.0074535800000000 ] - [ 0.0543934800000000, 0.0002824100000000, -0.0062251800000000 ] - [ 0.0545454700000000, 0.0011597500000000, -0.0059510300000000 ] - [ 0.0545839000000000, 0.0007853900000000, -0.0061848800000000 ] - [ 0.0540881100000000, -0.0020604000000000, -0.0062984000000000 ] - [ 0.0541923000000000, 0.0001331400000000, -0.0062363600000000 ] - [ 0.0544943700000000, -0.0009296000000000, -0.0062352000000000 ] - [ 0.0545022600000000, -0.0005995800000000, -0.0062288600000000 ] - [ -0.0559673100000000, -0.0007670300000000, 0.0065227500000000 ] - [ -0.0547741700000000, -0.0008320400000000, 0.0062299000000000 ] - [ -0.0547723900000000, -0.0008514900000000, 0.0061865800000000 ] - [ -0.0546807700000000, -0.0008401800000000, 0.0061923200000000 ] - [ -0.0547774600000000, 0.0008682900000000, 0.0062423000000000 ] - [ -0.0547248600000000, 0.0007981500000000, 0.0061771000000000 ] - [ -0.0548217800000000, 0.0008195900000000, 0.0061725300000000 ] - [ -0.0547835300000000, 0.0008239900000000, 0.0062327200000000 ] - [ 0.0535285300000000, 0.0011867100000000, -0.0052368400000000 ] - [ 0.0545017600000000, 0.0008130000000000, -0.0061301800000000 ] - [ 0.0541040100000000, 0.0012215500000000, -0.0072404000000000 ] - [ 0.0545763300000000, 0.0008053000000000, -0.0063672800000000 ] - [ 0.1724951700000000, -0.0051322000000000, 0.0089337900000000 ] - [ 0.0517601200000000, -0.0057630600000000, 0.0120047900000000 ] - [ 0.0515429200000000, -0.0059405600000000, 0.0123292400000000 ] - [ 0.0512020300000000, -0.0056472100000000, 0.0121312500000000 ] - [ -0.0457609500000000, -0.0093350200000000, -0.0113115600000000 ] - [ -0.0457697300000000, -0.0024969700000000, -0.0146759100000000 ] - [ -0.0507005500000000, -0.0055799200000000, -0.0120295200000000 ] - [ -0.0507025800000000, -0.0058685000000000, -0.0122956300000000 ] - [ -0.0525259900000000, 0.0018052700000000, -0.0192085400000000 ] - [ -0.0506648000000000, 0.0060072100000000, -0.0120354100000000 ] - [ -0.0503840000000000, 0.0052846000000000, -0.0114578300000000 ] - [ -0.0508292000000000, 0.0058340700000000, -0.0119420200000000 ] - [ 0.0516837500000000, 0.0052695000000000, 0.0119746800000000 ] - [ 0.0513467700000000, 0.0059843400000000, 0.0120413900000000 ] - [ 0.0516986500000000, 0.0066392700000000, 0.0137584200000000 ] - [ 0.0513491500000000, 0.0058869000000000, 0.0122918900000000 ] - [ 0.0501312800000000, -0.0054949100000000, 0.0120981500000000 ] - [ 0.0501310600000000, -0.0057829000000000, 0.0119751500000000 ] - [ 0.0505673600000000, -0.0056887700000000, 0.0119249900000000 ] - [ 0.0505673400000000, -0.0056342200000000, 0.0119109300000000 ] - [ -0.0555785900000000, -0.0061516200000000, -0.0125392500000000 ] - [ -0.0511541800000000, -0.0056462500000000, -0.0120148200000000 ] - [ -0.0512240700000000, -0.0058852200000000, -0.0121580400000000 ] - [ -0.0510579500000000, -0.0056669300000000, -0.0121016300000000 ] - [ -0.0511716200000000, 0.0055042000000000, -0.0118661900000000 ] - [ -0.0510939100000000, 0.0058996300000000, -0.0120167500000000 ] - [ -0.0509753200000000, 0.0055107000000000, -0.0122427800000000 ] - [ -0.0510737600000000, 0.0058521500000000, -0.0121461200000000 ] - [ 0.0499681600000000, 0.0055653200000000, 0.0119622400000000 ] - [ 0.0505426100000000, 0.0057160900000000, 0.0119825800000000 ] - [ 0.0499656600000000, 0.0058356100000000, 0.0115544800000000 ] - [ 0.0505425400000000, 0.0056687400000000, 0.0119021200000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0022747300000000, 0.0084479200000000, -0.0086839200000000 ] - [ 0.0016530100000000, -0.0035035500000000, -0.0086285400000000 ] - [ 0.0015969000000000, -0.0011218500000000, -0.0085515200000000 ] - [ 0.0017236000000000, -0.0016119400000000, -0.0085478700000000 ] - [ -0.0013740500000000, -0.0017187900000000, 0.0085296300000000 ] - [ -0.0017671200000000, -0.0015823200000000, 0.0088261500000000 ] - [ -0.0016985400000000, -0.0014089700000000, 0.0087407700000000 ] - [ -0.0018647800000000, -0.0014655000000000, 0.0085186700000000 ] - [ -0.0032645700000000, 0.0018723300000000, 0.0086372500000000 ] - [ -0.0015515800000000, 0.0011896500000000, 0.0086609100000000 ] - [ -0.0018967000000000, 0.0014641500000000, 0.0084186500000000 ] - [ -0.0016722100000000, 0.0013566000000000, 0.0085984800000000 ] - [ 0.0009801300000000, 0.0018631600000000, -0.0079776200000000 ] - [ 0.0018778800000000, 0.0010840300000000, -0.0092482400000000 ] - [ 0.0010249300000000, 0.0018381400000000, -0.0092355300000000 ] - [ 0.0016724200000000, 0.0010551400000000, -0.0082106000000000 ] - [ 0.0330224700000000, 0.0566576900000000, -0.0153942100000000 ] - [ 0.0056456800000000, -0.0013014300000000, 0.0038358300000000 ] - [ 0.0038830900000000, 0.0003519100000000, 0.0041945600000000 ] - [ 0.0040021500000000, 0.0000219700000000, 0.0043839500000000 ] - [ -0.0342337800000000, 0.0550375300000000, 0.0146751100000000 ] - [ -0.0054490500000000, -0.0007263300000000, -0.0039487200000000 ] - [ -0.0038627700000000, 0.0005570900000000, -0.0038608400000000 ] - [ -0.0040376000000000, -0.0000806000000000, -0.0044531600000000 ] - [ -0.0035770300000000, 0.0024774400000000, -0.0056030800000000 ] - [ -0.0040444800000000, -0.0009082900000000, -0.0042943700000000 ] - [ -0.0039655700000000, 0.0011250800000000, -0.0047026300000000 ] - [ -0.0039452700000000, -0.0005753500000000, -0.0042393100000000 ] - [ 0.0043366400000000, -0.0008949300000000, 0.0050544700000000 ] - [ 0.0043229300000000, -0.0015434200000000, 0.0031089900000000 ] - [ 0.0044348100000000, -0.0007890000000000, 0.0043077300000000 ] - [ 0.0034152900000000, -0.0005275500000000, 0.0044508700000000 ] - [ 0.0017373600000000, -0.0013701400000000, -0.0086593900000000 ] - [ 0.0019139100000000, -0.0014584600000000, -0.0085727600000000 ] - [ 0.0018560200000000, -0.0014074500000000, -0.0086106500000000 ] - [ 0.0017447700000000, -0.0014345800000000, -0.0085986900000000 ] - [ -0.0008578300000000, -0.0045725600000000, 0.0086392500000000 ] - [ -0.0018366000000000, -0.0011671000000000, 0.0085760900000000 ] - [ -0.0015922300000000, -0.0014111800000000, 0.0085944000000000 ] - [ -0.0017925500000000, -0.0014461000000000, 0.0085826400000000 ] - [ -0.0019979700000000, 0.0014154800000000, 0.0085082100000000 ] - [ -0.0015687400000000, 0.0014202200000000, 0.0087144600000000 ] - [ -0.0019731900000000, 0.0014196000000000, 0.0086012400000000 ] - [ -0.0015934300000000, 0.0014147700000000, 0.0085961400000000 ] - [ 0.0015450800000000, 0.0014192300000000, -0.0086671800000000 ] - [ 0.0018188900000000, 0.0014012100000000, -0.0085885600000000 ] - [ 0.0018351500000000, 0.0014253300000000, -0.0085149200000000 ] - [ 0.0017681500000000, 0.0014053000000000, -0.0086019900000000 ] - [ 0.0040126500000000, 0.0005078300000000, 0.0042493800000000 ] - [ 0.0040788200000000, 0.0000264200000000, 0.0043275500000000 ] - [ 0.0039889000000000, 0.0003538300000000, 0.0042675100000000 ] - [ 0.0040104700000000, 0.0001147000000000, 0.0043324800000000 ] - [ -0.0039074200000000, 0.0002275800000000, -0.0043381600000000 ] - [ -0.0039969100000000, 0.0000625500000000, -0.0043123700000000 ] - [ -0.0039279500000000, 0.0002351000000000, -0.0043406800000000 ] - [ -0.0039612700000000, 0.0001599800000000, -0.0043014700000000 ] - [ -0.0039644100000000, -0.0002656900000000, -0.0042624000000000 ] - [ -0.0039328700000000, -0.0002542700000000, -0.0043274600000000 ] - [ -0.0039905400000000, -0.0002593400000000, -0.0043515600000000 ] - [ -0.0038931400000000, -0.0002368000000000, -0.0042734400000000 ] - [ 0.0039788700000000, 0.0000479400000000, 0.0043424000000000 ] - [ 0.0039911500000000, -0.0003915200000000, 0.0042860200000000 ] - [ 0.0040104800000000, -0.0000267200000000, 0.0043859900000000 ] - [ 0.0040009100000000, -0.0003474000000000, 0.0042886300000000 ] - [ 0.0549260800000000, -0.0057511600000000, -0.0064606800000000 ] - [ 0.0545603700000000, -0.0008628500000000, -0.0062995700000000 ] - [ 0.0545410900000000, -0.0011480000000000, -0.0060103600000000 ] - [ 0.0545576200000000, -0.0007634400000000, -0.0062351300000000 ] - [ -0.0479244600000000, 0.0086526300000000, 0.0052154000000000 ] - [ -0.0588231400000000, 0.0058579600000000, 0.0065512600000000 ] - [ -0.0545397600000000, -0.0008439300000000, 0.0063408300000000 ] - [ -0.0544710100000000, -0.0007083400000000, 0.0062248200000000 ] - [ -0.0553289100000000, 0.0007030000000000, 0.0074479000000000 ] - [ -0.0545433400000000, 0.0013069800000000, 0.0059184300000000 ] - [ -0.0551351500000000, 0.0005042600000000, 0.0033141500000000 ] - [ -0.0546317400000000, 0.0011821400000000, 0.0064111800000000 ] - [ 0.0538374000000000, 0.0010645100000000, -0.0072583500000000 ] - [ 0.0547148100000000, 0.0012614000000000, -0.0062052000000000 ] - [ 0.0543423400000000, 0.0007884200000000, -0.0062310400000000 ] - [ 0.0545869000000000, 0.0009312600000000, -0.0061860300000000 ] - [ 0.0546120700000000, -0.0012146400000000, -0.0062757600000000 ] - [ 0.0544823200000000, -0.0009729000000000, -0.0062144700000000 ] - [ 0.0545980600000000, -0.0008866200000000, -0.0062388100000000 ] - [ 0.0545244800000000, -0.0008475200000000, -0.0062180800000000 ] - [ -0.0546464600000000, -0.0009433200000000, 0.0061548600000000 ] - [ -0.0546031700000000, -0.0008232700000000, 0.0062422100000000 ] - [ -0.0545823100000000, -0.0009337900000000, 0.0062662500000000 ] - [ -0.0545878700000000, -0.0008107100000000, 0.0062236900000000 ] - [ -0.0546176800000000, 0.0007780200000000, 0.0062316500000000 ] - [ -0.0545746400000000, 0.0009423500000000, 0.0062208000000000 ] - [ -0.0545521700000000, 0.0008273600000000, 0.0062348100000000 ] - [ -0.0545954700000000, 0.0008906200000000, 0.0062302100000000 ] - [ 0.0545360900000000, 0.0007817000000000, -0.0062128700000000 ] - [ 0.0545527800000000, 0.0009716300000000, -0.0062393600000000 ] - [ 0.0545309400000000, 0.0008236700000000, -0.0061997200000000 ] - [ 0.0545509300000000, 0.0009558900000000, -0.0062580500000000 ] - [ 0.0521279000000000, -0.1167243400000000, 0.0021289100000000 ] - [ 0.0509666400000000, -0.0036536300000000, 0.0122047600000000 ] - [ 0.0511456500000000, -0.0060989700000000, 0.0121325300000000 ] - [ 0.0508507800000000, -0.0054537200000000, 0.0120147600000000 ] - [ -0.0476808600000000, -0.0157024300000000, -0.0110539700000000 ] - [ -0.0546126000000000, -0.0156770600000000, -0.0070076600000000 ] - [ -0.0510738600000000, -0.0056331000000000, -0.0122967500000000 ] - [ -0.0507817900000000, -0.0056317800000000, -0.0117767100000000 ] - [ -0.0469911000000000, 0.0057945900000000, -0.0042285300000000 ] - [ -0.0512133300000000, 0.0062451300000000, -0.0121653600000000 ] - [ -0.0504881200000000, 0.0057178900000000, -0.0120345100000000 ] - [ -0.0510388400000000, 0.0057984800000000, -0.0120597800000000 ] - [ 0.0518395000000000, 0.0064333800000000, 0.0104087900000000 ] - [ 0.0510919500000000, 0.0060977700000000, 0.0123871900000000 ] - [ 0.0504953600000000, 0.0064378700000000, 0.0155429000000000 ] - [ 0.0511887800000000, 0.0060976900000000, 0.0119412200000000 ] - [ 0.0509866300000000, -0.0056027100000000, 0.0120607300000000 ] - [ 0.0506965400000000, -0.0056031800000000, 0.0120441000000000 ] - [ 0.0508374200000000, -0.0057001300000000, 0.0120496500000000 ] - [ 0.0508919400000000, -0.0056997300000000, 0.0120396000000000 ] - [ -0.0513639500000000, -0.0054800000000000, -0.0120522600000000 ] - [ -0.0508485000000000, -0.0055927400000000, -0.0120453000000000 ] - [ -0.0510896200000000, -0.0058129800000000, -0.0120549600000000 ] - [ -0.0508701800000000, -0.0056390400000000, -0.0120398400000000 ] - [ -0.0507067600000000, 0.0056073900000000, -0.0120188500000000 ] - [ -0.0511032500000000, 0.0058676500000000, -0.0120601600000000 ] - [ -0.0507126200000000, 0.0056137100000000, -0.0120070200000000 ] - [ -0.0510558200000000, 0.0058253900000000, -0.0120752100000000 ] - [ 0.0510398400000000, 0.0056535400000000, 0.0121253300000000 ] - [ 0.0508715000000000, 0.0057500100000000, 0.0120178500000000 ] - [ 0.0507677900000000, 0.0056539400000000, 0.0119887700000000 ] - [ 0.0509193500000000, 0.0057500300000000, 0.0120722400000000 ]- atom: 97 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0054561400000000, -0.0113424700000000, -0.0085090600000000 ] - [ 0.0018480600000000, 0.0006571700000000, -0.0085685600000000 ] - [ 0.0019077500000000, -0.0017220000000000, -0.0086438800000000 ] - [ 0.0017805800000000, -0.0012329200000000, -0.0086464300000000 ] - [ -0.0021109000000000, -0.0011160900000000, 0.0086699000000000 ] - [ -0.0017174500000000, -0.0012699400000000, 0.0083732600000000 ] - [ -0.0018067600000000, -0.0014350900000000, 0.0084545700000000 ] - [ -0.0016404700000000, -0.0013796800000000, 0.0086755300000000 ] - [ -0.0002390600000000, 0.0009725500000000, 0.0085509800000000 ] - [ -0.0019520700000000, 0.0016551000000000, 0.0085340000000000 ] - [ -0.0016080500000000, 0.0013794200000000, 0.0087779000000000 ] - [ -0.0018310100000000, 0.0014882000000000, 0.0085954900000000 ] - [ 0.0025240400000000, 0.0009836700000000, -0.0092133100000000 ] - [ 0.0016258000000000, 0.0017594300000000, -0.0079395300000000 ] - [ 0.0024741900000000, 0.0010072200000000, -0.0079599100000000 ] - [ 0.0018312100000000, 0.0017884600000000, -0.0089873000000000 ] - [ -0.0266443700000000, -0.0586725800000000, 0.0247082600000000 ] - [ 0.0022954500000000, 0.0017132600000000, 0.0047828200000000 ] - [ 0.0040592500000000, 0.0000792700000000, 0.0044176400000000 ] - [ 0.0039404000000000, 0.0004105400000000, 0.0042283100000000 ] - [ 0.0248548200000000, -0.0525793000000000, -0.0222854200000000 ] - [ -0.0024930500000000, 0.0011788000000000, -0.0046678900000000 ] - [ -0.0040780500000000, -0.0001237700000000, -0.0047545000000000 ] - [ -0.0039046200000000, 0.0005107200000000, -0.0041595200000000 ] - [ -0.0043800400000000, -0.0029442300000000, -0.0029719700000000 ] - [ -0.0038972300000000, 0.0004765800000000, -0.0043159200000000 ] - [ -0.0039724000000000, -0.0015501100000000, -0.0039095000000000 ] - [ -0.0039962800000000, 0.0001435600000000, -0.0043749700000000 ] - [ 0.0036054700000000, 0.0004653100000000, 0.0035631100000000 ] - [ 0.0036197300000000, 0.0011098300000000, 0.0055046700000000 ] - [ 0.0035083800000000, 0.0003568400000000, 0.0042993900000000 ] - [ 0.0045267400000000, 0.0000921400000000, 0.0041517700000000 ] - [ 0.0017707700000000, -0.0014746300000000, -0.0085345300000000 ] - [ 0.0015941900000000, -0.0013850200000000, -0.0086209900000000 ] - [ 0.0016494400000000, -0.0014366200000000, -0.0085834900000000 ] - [ 0.0017603200000000, -0.0014101200000000, -0.0085955200000000 ] - [ -0.0025860800000000, 0.0017483600000000, 0.0085526200000000 ] - [ -0.0016720800000000, -0.0016772900000000, 0.0086178000000000 ] - [ -0.0019140900000000, -0.0014323900000000, 0.0085999300000000 ] - [ -0.0017134700000000, -0.0013983300000000, 0.0086115900000000 ] - [ -0.0015084700000000, 0.0014301500000000, 0.0086849800000000 ] - [ -0.0019384600000000, 0.0014234600000000, 0.0084783700000000 ] - [ -0.0015345500000000, 0.0014260000000000, 0.0085931000000000 ] - [ -0.0019139200000000, 0.0014291000000000, 0.0085984500000000 ] - [ 0.0019598200000000, 0.0014250000000000, -0.0085261100000000 ] - [ 0.0016867800000000, 0.0014433700000000, -0.0086054100000000 ] - [ 0.0016700600000000, 0.0014195000000000, -0.0086789500000000 ] - [ 0.0017378800000000, 0.0014393900000000, -0.0085918800000000 ] - [ 0.0039334600000000, -0.0000698700000000, 0.0043617300000000 ] - [ 0.0038648600000000, 0.0004036300000000, 0.0042854300000000 ] - [ 0.0039534300000000, 0.0000793000000000, 0.0043454500000000 ] - [ 0.0039318300000000, 0.0003162200000000, 0.0042807500000000 ] - [ -0.0040303600000000, 0.0001982600000000, -0.0042739600000000 ] - [ -0.0039431400000000, 0.0003702600000000, -0.0043008300000000 ] - [ -0.0040135100000000, 0.0001957300000000, -0.0042715400000000 ] - [ -0.0039811300000000, 0.0002721300000000, -0.0043112700000000 ] - [ -0.0039774800000000, -0.0001647700000000, -0.0043504800000000 ] - [ -0.0040075000000000, -0.0001792300000000, -0.0042854600000000 ] - [ -0.0039517500000000, -0.0001713300000000, -0.0042609100000000 ] - [ -0.0040483300000000, -0.0001968800000000, -0.0043393900000000 ] - [ 0.0039647800000000, -0.0004778900000000, 0.0042702400000000 ] - [ 0.0039516200000000, -0.0000402500000000, 0.0043269600000000 ] - [ 0.0039332500000000, -0.0004028200000000, 0.0042306300000000 ] - [ 0.0039412100000000, -0.0000844100000000, 0.0043247300000000 ] - [ 0.0542095100000000, 0.0040189200000000, -0.0059996600000000 ] - [ 0.0545732600000000, -0.0008752100000000, -0.0061602300000000 ] - [ 0.0545958900000000, -0.0005907300000000, -0.0064469400000000 ] - [ 0.0545786100000000, -0.0009757900000000, -0.0062242400000000 ] - [ -0.0611272700000000, -0.0102899700000000, 0.0072345700000000 ] - [ -0.0502456500000000, -0.0076805500000000, 0.0059015400000000 ] - [ -0.0545970200000000, -0.0008954900000000, 0.0061204800000000 ] - [ -0.0546653500000000, -0.0010284300000000, 0.0062354600000000 ] - [ -0.0538092600000000, 0.0010458000000000, 0.0050196800000000 ] - [ -0.0545934300000000, 0.0004315800000000, 0.0065403100000000 ] - [ -0.0539917900000000, 0.0012459100000000, 0.0091469900000000 ] - [ -0.0545047500000000, 0.0005577800000000, 0.0060493300000000 ] - [ 0.0552906200000000, 0.0006755500000000, -0.0052104300000000 ] - [ 0.0544218700000000, 0.0004790700000000, -0.0062559900000000 ] - [ 0.0547917700000000, 0.0009485400000000, -0.0062286300000000 ] - [ 0.0545483600000000, 0.0008087500000000, -0.0062718400000000 ] - [ 0.0545201700000000, -0.0005296900000000, -0.0061845900000000 ] - [ 0.0546511500000000, -0.0007587100000000, -0.0062447600000000 ] - [ 0.0545384800000000, -0.0008529100000000, -0.0062200700000000 ] - [ 0.0546123700000000, -0.0008896500000000, -0.0062410100000000 ] - [ -0.0544900000000000, -0.0007948900000000, 0.0063057400000000 ] - [ -0.0545336900000000, -0.0009154600000000, 0.0062174100000000 ] - [ -0.0545547900000000, -0.0008055500000000, 0.0061932000000000 ] - [ -0.0545493300000000, -0.0009280900000000, 0.0062356600000000 ] - [ -0.0545188800000000, 0.0009608600000000, 0.0062277400000000 ] - [ -0.0545624000000000, 0.0007971500000000, 0.0062384400000000 ] - [ -0.0545848200000000, 0.0009113100000000, 0.0062245000000000 ] - [ -0.0545417900000000, 0.0008491200000000, 0.0062294700000000 ] - [ 0.0545949900000000, 0.0009597400000000, -0.0062414900000000 ] - [ 0.0545841200000000, 0.0007672900000000, -0.0062196700000000 ] - [ 0.0546022100000000, 0.0009176900000000, -0.0062658900000000 ] - [ 0.0545862100000000, 0.0007832800000000, -0.0062015800000000 ] - [ 0.0529727100000000, 0.1056208800000000, 0.0202117200000000 ] - [ 0.0508644500000000, -0.0077737500000000, 0.0118892000000000 ] - [ 0.0506868800000000, -0.0053273800000000, 0.0119624800000000 ] - [ 0.0509823700000000, -0.0059707700000000, 0.0120795400000000 ] - [ -0.0542204900000000, 0.0042728400000000, -0.0129870200000000 ] - [ -0.0472819500000000, 0.0042984900000000, -0.0171089200000000 ] - [ -0.0507597100000000, -0.0057931700000000, -0.0117964100000000 ] - [ -0.0510510300000000, -0.0057919900000000, -0.0123155400000000 ] - [ -0.0548605200000000, 0.0056706100000000, -0.0199275100000000 ] - [ -0.0506218500000000, 0.0051808500000000, -0.0119315000000000 ] - [ -0.0513456000000000, 0.0057107500000000, -0.0120603400000000 ] - [ -0.0507972300000000, 0.0056290000000000, -0.0120315000000000 ] - [ 0.0499949500000000, 0.0049884600000000, 0.0136899700000000 ] - [ 0.0507402000000000, 0.0053292400000000, 0.0117053900000000 ] - [ 0.0513376100000000, 0.0049928800000000, 0.0085925100000000 ] - [ 0.0506457000000000, 0.0053291900000000, 0.0121545200000000 ] - [ 0.0508438800000000, -0.0058221000000000, 0.0120325500000000 ] - [ 0.0511345100000000, -0.0058225100000000, 0.0120487600000000 ] - [ 0.0509951500000000, -0.0057254000000000, 0.0120437700000000 ] - [ 0.0509397200000000, -0.0057248600000000, 0.0120534800000000 ] - [ -0.0504740400000000, -0.0059490600000000, -0.0120384500000000 ] - [ -0.0509822100000000, -0.0058315700000000, -0.0120478800000000 ] - [ -0.0507436500000000, -0.0056134000000000, -0.0120382200000000 ] - [ -0.0509622100000000, -0.0057858300000000, -0.0120533200000000 ] - [ -0.0511256700000000, 0.0058165800000000, -0.0120735300000000 ] - [ -0.0507288400000000, 0.0055591000000000, -0.0120324100000000 ] - [ -0.0511190000000000, 0.0058104500000000, -0.0120864100000000 ] - [ -0.0507764200000000, 0.0056009900000000, -0.0120180000000000 ] - [ 0.0507905700000000, 0.0057724900000000, 0.0119682200000000 ] - [ 0.0509602500000000, 0.0056754600000000, 0.0120755700000000 ] - [ 0.0510641300000000, 0.0057729200000000, 0.0121032000000000 ] - [ 0.0509123800000000, 0.0056754800000000, 0.0120205700000000 ]- atom: 97 displacement: [ -0.0019801980775065, 0.0000000000000000, 0.0098019801863623 ] forces: - [ -0.0003471600000000, -0.0005973100000000, -0.0027872800000000 ] - [ 0.0017258800000000, -0.0014990000000000, -0.0085900900000000 ] - [ 0.0019851700000000, -0.0014110300000000, -0.0095114700000000 ] - [ 0.0017574700000000, -0.0014140900000000, -0.0086597600000000 ] - [ -0.0018728700000000, -0.0020501800000000, 0.0087032600000000 ] - [ -0.0015989900000000, -0.0010012400000000, 0.0087211500000000 ] - [ -0.0019194100000000, -0.0014119100000000, 0.0084147800000000 ] - [ -0.0018675500000000, -0.0014954300000000, 0.0084324300000000 ] - [ -0.0036624800000000, 0.0020969200000000, 0.0088196200000000 ] - [ -0.0017809300000000, 0.0014139500000000, 0.0086494600000000 ] - [ -0.0014534700000000, 0.0014808500000000, 0.0080932100000000 ] - [ -0.0016883000000000, 0.0013921000000000, 0.0085320700000000 ] - [ 0.0030386500000000, 0.0018850500000000, -0.0082590300000000 ] - [ 0.0019175200000000, 0.0011530900000000, -0.0085585200000000 ] - [ 0.0006548700000000, 0.0010039000000000, -0.0088222800000000 ] - [ 0.0016272200000000, 0.0017516000000000, -0.0086388400000000 ] - [ -0.0075130300000000, -0.0174170800000000, 0.0164571900000000 ] - [ 0.0041899700000000, 0.0002253700000000, 0.0044241400000000 ] - [ 0.0040348000000000, 0.0001099400000000, 0.0034835300000000 ] - [ 0.0041058800000000, 0.0003693600000000, 0.0040132200000000 ] - [ -0.0230359900000000, 0.0293595100000000, 0.0090436900000000 ] - [ -0.0042514000000000, 0.0003792500000000, -0.0040626900000000 ] - [ -0.0039123300000000, 0.0003132100000000, -0.0055647400000000 ] - [ -0.0038336100000000, 0.0001189400000000, -0.0045155600000000 ] - [ -0.0054257500000000, -0.0027779300000000, 0.0015209600000000 ] - [ -0.0039126700000000, -0.0003263000000000, -0.0041364400000000 ] - [ -0.0030271400000000, 0.0000602300000000, -0.0055498100000000 ] - [ -0.0039156800000000, -0.0001703600000000, -0.0045135300000000 ] - [ 0.0034680800000000, 0.0010526200000000, 0.0045308600000000 ] - [ 0.0045322800000000, -0.0019540500000000, 0.0036619600000000 ] - [ 0.0045832300000000, -0.0010877900000000, 0.0045279400000000 ] - [ 0.0045229200000000, 0.0004394300000000, 0.0039548600000000 ] - [ 0.0018526000000000, -0.0013511200000000, -0.0085719100000000 ] - [ 0.0019987200000000, -0.0014710900000000, -0.0085247900000000 ] - [ 0.0016888500000000, -0.0014157900000000, -0.0086415300000000 ] - [ 0.0016877800000000, -0.0014266200000000, -0.0086416600000000 ] - [ -0.0007133300000000, -0.0014651000000000, 0.0060976100000000 ] - [ -0.0017742900000000, -0.0014153000000000, 0.0086240000000000 ] - [ -0.0018265400000000, -0.0014266900000000, 0.0086847400000000 ] - [ -0.0017626800000000, -0.0014262000000000, 0.0085598700000000 ] - [ -0.0015223200000000, 0.0014200300000000, 0.0085904600000000 ] - [ -0.0016380100000000, 0.0014278300000000, 0.0085975300000000 ] - [ -0.0019825000000000, 0.0014590100000000, 0.0085675200000000 ] - [ -0.0018716300000000, 0.0013822800000000, 0.0085780900000000 ] - [ 0.0014444800000000, 0.0013253000000000, -0.0086401100000000 ] - [ 0.0016496800000000, 0.0014405300000000, -0.0085798200000000 ] - [ 0.0018941700000000, 0.0013984000000000, -0.0085482600000000 ] - [ 0.0017900900000000, 0.0014188200000000, -0.0086104400000000 ] - [ 0.0041251100000000, 0.0002000600000000, 0.0044036500000000 ] - [ 0.0040581000000000, 0.0002282500000000, 0.0043759500000000 ] - [ 0.0039514400000000, 0.0002501300000000, 0.0041874900000000 ] - [ 0.0039537600000000, 0.0002067700000000, 0.0042341700000000 ] - [ -0.0037798400000000, 0.0002234400000000, -0.0042424700000000 ] - [ -0.0039404200000000, 0.0001917300000000, -0.0042707900000000 ] - [ -0.0039893200000000, 0.0001912500000000, -0.0044167300000000 ] - [ -0.0039803300000000, 0.0002202100000000, -0.0043683100000000 ] - [ -0.0039539400000000, -0.0001566100000000, -0.0042240100000000 ] - [ -0.0039693400000000, -0.0003187200000000, -0.0042113100000000 ] - [ -0.0039931800000000, -0.0002567700000000, -0.0043644500000000 ] - [ -0.0039651300000000, -0.0001740300000000, -0.0043708400000000 ] - [ 0.0039532200000000, -0.0001612000000000, 0.0043061400000000 ] - [ 0.0039539200000000, -0.0002195500000000, 0.0043138600000000 ] - [ 0.0039884900000000, -0.0001997900000000, 0.0043349000000000 ] - [ 0.0039801500000000, -0.0002109800000000, 0.0043032100000000 ] - [ 0.0495331600000000, -0.0017664200000000, -0.0062186800000000 ] - [ 0.0544922800000000, -0.0010122500000000, -0.0063076700000000 ] - [ 0.0547119900000000, -0.0007541500000000, -0.0055955200000000 ] - [ 0.0546043600000000, -0.0009013500000000, -0.0061549900000000 ] - [ -0.0530185900000000, -0.0001548300000000, 0.0053173200000000 ] - [ -0.0544215000000000, -0.0003137500000000, 0.0057396200000000 ] - [ -0.0546781700000000, -0.0008805300000000, 0.0066982400000000 ] - [ -0.0547256700000000, -0.0008915500000000, 0.0067847300000000 ] - [ -0.0559660600000000, 0.0017855300000000, 0.0084869700000000 ] - [ -0.0547613300000000, 0.0007550900000000, 0.0061391300000000 ] - [ -0.0539652900000000, -0.0006259700000000, 0.0104642500000000 ] - [ -0.0544545700000000, 0.0009190200000000, 0.0061564700000000 ] - [ 0.0548289300000000, 0.0006198200000000, -0.0064983400000000 ] - [ 0.0549563400000000, 0.0016165100000000, -0.0064026700000000 ] - [ 0.0543299200000000, 0.0009373500000000, -0.0059941700000000 ] - [ 0.0545522900000000, 0.0008155400000000, -0.0061232200000000 ] - [ 0.0546159100000000, -0.0009709600000000, -0.0063325200000000 ] - [ 0.0545887100000000, -0.0007999100000000, -0.0062620800000000 ] - [ 0.0545479700000000, -0.0008727700000000, -0.0061382600000000 ] - [ 0.0545807600000000, -0.0008600400000000, -0.0061931900000000 ] - [ -0.0546569800000000, -0.0008265400000000, 0.0062531400000000 ] - [ -0.0545912200000000, -0.0008806100000000, 0.0061700900000000 ] - [ -0.0545636200000000, -0.0008853200000000, 0.0063452100000000 ] - [ -0.0545551300000000, -0.0008767000000000, 0.0062925100000000 ] - [ -0.0545208600000000, 0.0008353100000000, 0.0062191900000000 ] - [ -0.0545388700000000, 0.0009236100000000, 0.0061905500000000 ] - [ -0.0545662400000000, 0.0008774700000000, 0.0062654200000000 ] - [ -0.0546008100000000, 0.0008333600000000, 0.0062806500000000 ] - [ 0.0545787400000000, 0.0008565900000000, -0.0063515200000000 ] - [ 0.0545271400000000, 0.0008591800000000, -0.0062586800000000 ] - [ 0.0544895700000000, 0.0009159500000000, -0.0064216100000000 ] - [ 0.0545955300000000, 0.0008736200000000, -0.0062043700000000 ] - [ 0.0779233600000000, -0.0147547000000000, -0.0315645600000000 ] - [ 0.0511241500000000, -0.0055680300000000, 0.0118630900000000 ] - [ 0.0507673000000000, -0.0056748600000000, 0.0128690600000000 ] - [ 0.0508913700000000, -0.0057318600000000, 0.0121764700000000 ] - [ -0.0473201200000000, -0.0113685300000000, -0.0141459400000000 ] - [ -0.0506444500000000, -0.0060620100000000, -0.0147827400000000 ] - [ -0.0506289900000000, -0.0059491900000000, -0.0115926700000000 ] - [ -0.0508885700000000, -0.0054989700000000, -0.0116439900000000 ] - [ -0.0442625200000000, 0.0125717000000000, -0.0089555700000000 ] - [ -0.0508782700000000, 0.0056569800000000, -0.0121997400000000 ] - [ -0.0513863800000000, 0.0056416900000000, -0.0114572200000000 ] - [ -0.0510008800000000, 0.0057228200000000, -0.0119573900000000 ] - [ 0.0494128800000000, 0.0022540900000000, 0.0154142000000000 ] - [ 0.0507632900000000, 0.0058705400000000, 0.0121239200000000 ] - [ 0.0511665500000000, 0.0075050600000000, 0.0158052200000000 ] - [ 0.0510093000000000, 0.0054124600000000, 0.0121729900000000 ] - [ 0.0508303100000000, -0.0056715000000000, 0.0119565900000000 ] - [ 0.0507080300000000, -0.0057125200000000, 0.0119319000000000 ] - [ 0.0509806900000000, -0.0057146900000000, 0.0121356800000000 ] - [ 0.0509668200000000, -0.0056942500000000, 0.0121328300000000 ] - [ -0.0513623800000000, -0.0057940800000000, -0.0119680500000000 ] - [ -0.0509950600000000, -0.0057005400000000, -0.0120787300000000 ] - [ -0.0508670700000000, -0.0057389200000000, -0.0119965700000000 ] - [ -0.0508904800000000, -0.0057102000000000, -0.0120003200000000 ] - [ -0.0511449200000000, 0.0056977500000000, -0.0121496500000000 ] - [ -0.0509818200000000, 0.0057366000000000, -0.0121262800000000 ] - [ -0.0507342500000000, 0.0057113800000000, -0.0119407800000000 ] - [ -0.0508494700000000, 0.0057125700000000, -0.0119942700000000 ] - [ 0.0512108100000000, 0.0057393000000000, 0.0121283000000000 ] - [ 0.0509837500000000, 0.0056884200000000, 0.0120613400000000 ] - [ 0.0508107900000000, 0.0056608400000000, 0.0120460800000000 ] - [ 0.0509045400000000, 0.0057322700000000, 0.0120447600000000 ]- atom: 97 displacement: [ 0.0019801980775065, 0.0000000000000000, -0.0098019801863623 ] forces: - [ 0.0034835800000000, -0.0022215200000000, -0.0145339800000000 ] - [ 0.0017786900000000, -0.0013459600000000, -0.0086032700000000 ] - [ 0.0015179500000000, -0.0014361800000000, -0.0076821700000000 ] - [ 0.0017464800000000, -0.0014300200000000, -0.0085350000000000 ] - [ -0.0016270700000000, -0.0007897800000000, 0.0084898700000000 ] - [ -0.0018971800000000, -0.0018475100000000, 0.0084751500000000 ] - [ -0.0015841000000000, -0.0014323200000000, 0.0087800500000000 ] - [ -0.0016370600000000, -0.0013489900000000, 0.0087619400000000 ] - [ 0.0001657600000000, 0.0007399200000000, 0.0083757200000000 ] - [ -0.0017242400000000, 0.0014307400000000, 0.0085446000000000 ] - [ -0.0020514900000000, 0.0013632000000000, 0.0091034100000000 ] - [ -0.0018164200000000, 0.0014525300000000, 0.0086621000000000 ] - [ 0.0004536300000000, 0.0009553200000000, -0.0089412000000000 ] - [ 0.0015860100000000, 0.0016934700000000, -0.0086401600000000 ] - [ 0.0028467800000000, 0.0018375400000000, -0.0083711300000000 ] - [ 0.0018760300000000, 0.0010954400000000, -0.0085534100000000 ] - [ 0.0154522100000000, 0.0178593600000000, -0.0080553600000000 ] - [ 0.0037415500000000, 0.0002047000000000, 0.0041908500000000 ] - [ 0.0039088700000000, 0.0003231900000000, 0.0051318000000000 ] - [ 0.0038353000000000, 0.0000604500000000, 0.0046003300000000 ] - [ 0.0147858600000000, -0.0284234100000000, -0.0176754400000000 ] - [ -0.0037032300000000, 0.0000564200000000, -0.0045470100000000 ] - [ -0.0040281500000000, 0.0001178100000000, -0.0030396700000000 ] - [ -0.0041087400000000, 0.0003135000000000, -0.0040976200000000 ] - [ -0.0026048600000000, 0.0024882700000000, -0.0107261300000000 ] - [ -0.0040309800000000, -0.0001047300000000, -0.0044790000000000 ] - [ -0.0049102500000000, -0.0004916200000000, -0.0030606000000000 ] - [ -0.0040269100000000, -0.0002605900000000, -0.0040998600000000 ] - [ 0.0044791200000000, -0.0014964700000000, 0.0040764800000000 ] - [ 0.0034055400000000, 0.0015313300000000, 0.0049529400000000 ] - [ 0.0033596600000000, 0.0006536900000000, 0.0040850600000000 ] - [ 0.0034200300000000, -0.0008710800000000, 0.0046557800000000 ] - [ 0.0016529900000000, -0.0014937300000000, -0.0086224400000000 ] - [ 0.0015078400000000, -0.0013731000000000, -0.0086696100000000 ] - [ 0.0018166900000000, -0.0014286700000000, -0.0085526000000000 ] - [ 0.0018174100000000, -0.0014179000000000, -0.0085528000000000 ] - [ -0.0027520500000000, -0.0013812600000000, 0.0111155000000000 ] - [ -0.0017295500000000, -0.0014290600000000, 0.0085698900000000 ] - [ -0.0016807900000000, -0.0014168900000000, 0.0085087500000000 ] - [ -0.0017428600000000, -0.0014183800000000, 0.0086341600000000 ] - [ -0.0019851200000000, 0.0014248200000000, 0.0086028600000000 ] - [ -0.0018680600000000, 0.0014163000000000, 0.0085965000000000 ] - [ -0.0015243500000000, 0.0013856600000000, 0.0086268600000000 ] - [ -0.0016344200000000, 0.0014616100000000, 0.0086161300000000 ] - [ 0.0020626400000000, 0.0015202400000000, -0.0085552700000000 ] - [ 0.0018559500000000, 0.0014037100000000, -0.0086148700000000 ] - [ 0.0016113400000000, 0.0014462200000000, -0.0086461600000000 ] - [ 0.0017154500000000, 0.0014257700000000, -0.0085837700000000 ] - [ 0.0038191000000000, 0.0002343100000000, 0.0042071000000000 ] - [ 0.0038854900000000, 0.0002021700000000, 0.0042358300000000 ] - [ 0.0039907300000000, 0.0001816000000000, 0.0044257900000000 ] - [ 0.0039885200000000, 0.0002248100000000, 0.0043789500000000 ] - [ -0.0041601900000000, 0.0002061900000000, -0.0043707300000000 ] - [ -0.0039995900000000, 0.0002407300000000, -0.0043429300000000 ] - [ -0.0039525200000000, 0.0002404700000000, -0.0041956400000000 ] - [ -0.0039620500000000, 0.0002111700000000, -0.0042446000000000 ] - [ -0.0039878900000000, -0.0002751900000000, -0.0043903500000000 ] - [ -0.0039715500000000, -0.0001124000000000, -0.0044033100000000 ] - [ -0.0039490400000000, -0.0001746900000000, -0.0042474200000000 ] - [ -0.0039770000000000, -0.0002580800000000, -0.0042411700000000 ] - [ 0.0039900900000000, -0.0002702600000000, 0.0043056100000000 ] - [ 0.0039890400000000, -0.0002126300000000, 0.0042981000000000 ] - [ 0.0039540300000000, -0.0002312800000000, 0.0042805800000000 ] - [ 0.0039620600000000, -0.0002205700000000, 0.0043105200000000 ] - [ 0.0596070700000000, 0.0000193900000000, -0.0062443000000000 ] - [ 0.0546412500000000, -0.0007275300000000, -0.0061514000000000 ] - [ 0.0544257200000000, -0.0009847900000000, -0.0068623300000000 ] - [ 0.0545314900000000, -0.0008374200000000, -0.0063046700000000 ] - [ -0.0561339000000000, -0.0016049500000000, 0.0071512100000000 ] - [ -0.0547362200000000, -0.0013974500000000, 0.0067248700000000 ] - [ -0.0544572000000000, -0.0008575400000000, 0.0057590300000000 ] - [ -0.0544111000000000, -0.0008493200000000, 0.0056734900000000 ] - [ -0.0531414500000000, -0.0000675700000000, 0.0039430600000000 ] - [ -0.0543734100000000, 0.0009855100000000, 0.0063228600000000 ] - [ -0.0551570200000000, 0.0023432200000000, 0.0020234700000000 ] - [ -0.0546811900000000, 0.0008207500000000, 0.0063013500000000 ] - [ 0.0543014800000000, 0.0011226800000000, -0.0059648900000000 ] - [ 0.0541784300000000, 0.0001177800000000, -0.0060567800000000 ] - [ 0.0548055500000000, 0.0008015100000000, -0.0064669600000000 ] - [ 0.0545839400000000, 0.0009238800000000, -0.0063365600000000 ] - [ 0.0545170600000000, -0.0007710100000000, -0.0061275300000000 ] - [ 0.0545449200000000, -0.0009374200000000, -0.0061976500000000 ] - [ 0.0545886500000000, -0.0008660700000000, -0.0063213600000000 ] - [ 0.0545554000000000, -0.0008786900000000, -0.0062663500000000 ] - [ -0.0544798400000000, -0.0009123600000000, 0.0062062400000000 ] - [ -0.0545460300000000, -0.0008588000000000, 0.0062894600000000 ] - [ -0.0545735400000000, -0.0008538100000000, 0.0061131800000000 ] - [ -0.0545823300000000, -0.0008623000000000, 0.0061661400000000 ] - [ -0.0546168200000000, 0.0009041100000000, 0.0062401800000000 ] - [ -0.0545985600000000, 0.0008149600000000, 0.0062686000000000 ] - [ -0.0545709800000000, 0.0008614600000000, 0.0061926900000000 ] - [ -0.0545369300000000, 0.0009057500000000, 0.0061779900000000 ] - [ 0.0545550100000000, 0.0008834200000000, -0.0061041800000000 ] - [ 0.0546093700000000, 0.0008802400000000, -0.0062001300000000 ] - [ 0.0546458700000000, 0.0008236300000000, -0.0060409100000000 ] - [ 0.0545413300000000, 0.0008657800000000, -0.0062562800000000 ] - [ 0.0248027800000000, 0.0028076200000000, 0.0566678800000000 ] - [ 0.0507067000000000, -0.0058573100000000, 0.0122316300000000 ] - [ 0.0510655100000000, -0.0057507100000000, 0.0112220500000000 ] - [ 0.0509422000000000, -0.0056944000000000, 0.0119167900000000 ] - [ -0.0545181800000000, -0.0000153800000000, -0.0099837300000000 ] - [ -0.0512379800000000, -0.0054629200000000, -0.0092865800000000 ] - [ -0.0512076500000000, -0.0054744000000000, -0.0125041500000000 ] - [ -0.0509456900000000, -0.0059271400000000, -0.0124500400000000 ] - [ -0.0576740900000000, -0.0012589500000000, -0.0151479700000000 ] - [ -0.0509542700000000, 0.0057687000000000, -0.0118926200000000 ] - [ -0.0504486200000000, 0.0057859700000000, -0.0126385900000000 ] - [ -0.0508326600000000, 0.0057025900000000, -0.0121371900000000 ] - [ 0.0524439600000000, 0.0092335200000000, 0.0086226000000000 ] - [ 0.0510717300000000, 0.0055538700000000, 0.0119711600000000 ] - [ 0.0506705400000000, 0.0039232600000000, 0.0083018400000000 ] - [ 0.0508252900000000, 0.0060107900000000, 0.0119203900000000 ] - [ 0.0510003800000000, -0.0057539200000000, 0.0121374900000000 ] - [ 0.0511213100000000, -0.0057117200000000, 0.0121621000000000 ] - [ 0.0508512000000000, -0.0057105700000000, 0.0119567500000000 ] - [ 0.0508649500000000, -0.0057312900000000, 0.0119594200000000 ] - [ -0.0504641900000000, -0.0056313300000000, -0.0121260600000000 ] - [ -0.0508383400000000, -0.0057244900000000, -0.0120151300000000 ] - [ -0.0509651400000000, -0.0056868600000000, -0.0120970600000000 ] - [ -0.0509427500000000, -0.0057151300000000, -0.0120935800000000 ] - [ -0.0506866300000000, 0.0057270300000000, -0.0119422400000000 ] - [ -0.0508517700000000, 0.0056894000000000, -0.0119663300000000 ] - [ -0.0510983100000000, 0.0057137900000000, -0.0121537800000000 ] - [ -0.0509834800000000, 0.0057131600000000, -0.0121000600000000 ] - [ 0.0506171000000000, 0.0056856600000000, 0.0119647500000000 ] - [ 0.0508476600000000, 0.0057374200000000, 0.0120319900000000 ] - [ 0.0510207300000000, 0.0057651900000000, 0.0120449800000000 ] - [ 0.0509269900000000, 0.0056930700000000, 0.0120472700000000 ]