2 35.45 7.00 vasp 5.4.4 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex tekla2IFC 2024-08-02T14:05:22.000 10.475205659462205 10.60363051114599 9.686864775 90.0 90.0 91.52 70.906 10.475205659462205 10.60363051114599 9.686864775 90.0 90.0 91.52 70.906 2 2 450 0.1E-04 0.1E-03 2 0.2000 0.0 14.0000 -1.0000 0 0.05 T 3 PE 8 0 false F 0.0000 PAW_PBE|Cl|06Sep2000 Cl 35.453 7.000 PAW_PBE|Cl|06Sep2000 Cl 35.453 7.000 1 1 -23.1375 -18.9923 -11.6292 -9.5852 -9.5845 -6.9850 -6.9839 -4.0333 -0.3230 1.0690 1.1318 1.1553 1.2448 1.2706 1.3708 2.0766 2.2313 2.4672 2.5233 2.6358 2.6686 2.7448 2.7673 2.7955 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2 1 -23.1375 -18.9923 -11.6292 -9.5852 -9.5845 -6.9850 -6.9839 -4.0333 -0.3230 1.0690 1.1318 1.1553 1.2448 1.2706 1.3708 2.0766 2.2313 2.4672 2.5233 2.6358 2.6686 2.7448 2.7673 2.7954 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.196968 -0.000393 -0.342246 0.196968 0.000393 0.342246 -0.064340 -0.000631 -0.109420 0.064340 0.000631 0.109420 0.001963 -0.001181 0.006775 -0.001963 0.001181 -0.006775 0.001964 -0.001199 0.006862 -0.001964 0.001199 -0.006862 -0.065142 0.001954 -0.118285 0.065142 -0.001954 0.118285 0.075498 -0.001376 0.128631 -0.075498 0.001376 -0.128631 0.003968 0.001004 0.003979 -0.003968 -0.001004 -0.003979 0.000668 -0.002825 0.003103 -0.000668 0.002825 -0.003103 -0.115826 -0.001629 -0.205398 0.115826 0.001629 0.205398 0.128915 -0.001193 0.219404 -0.128915 0.001193 -0.219404 0.078554 -0.001442 0.132025 -0.078554 0.001442 -0.132025 -0.068233 0.002538 -0.111865 0.068233 -0.002538 0.111865 0.002074 0.000013 0.006376 -0.002074 -0.000013 -0.006376 0.002701 0.001890 0.006055 -0.002701 -0.001890 -0.006055 0.128807 0.002907 0.222585 -0.128807 -0.002907 -0.222585 -0.113161 0.001275 -0.198507 0.113161 -0.001275 0.198507 1 2 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1 2 3 4 5 6 f f f f/i f/i f/i 537.402196 43.960363 7.311129 1.189796 18.346081 46.340519 0.354801 -0.002092 0.613002 -0.355095 0.000607 -0.610121 0.236522 -0.278969 -0.261068 -0.799277 0.206276 0.341590 -0.028091 -0.496912 -0.328675 -0.052253 -0.736338 -0.315179 0.130339 -0.328524 0.610939 0.131395 -0.328088 0.613947 0.818548 -0.203164 -0.247475 0.434116 0.195980 -0.024404 -0.361076 -0.725291 0.116423 0.163133 0.518851 -0.184944 2.598169 4.299989 4.462823 1.601831 4.300011 2.737177 -3.57494390 -3.57494390 -3.57494390 -6.7360 0.8861991E-04 10.475205659462205 10.60363051114599 9.686864775 90.0 90.0 91.52 70.906