1 3 14.00 1.00 5.00 1.00 vasp 5.4.4 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex tekla2IFC 2024-08-02T13:08:06.000 10.475205659462205 10.60363051114599 9.686864775 90.0 90.0 91.52 14.0067 10.475205659462205 10.60363051114599 9.686864775 90.0 90.0 91.52 14.0067 2 2 450 0.1E-04 0.1E-03 2 0.2000 0.0 8.0000 -1.0000 0 0.05 T 3 PE 8 0 false F 0.0000 PAW_PBE N 08Apr2002|PAW_PBE H 15Jun2001 N H 14.001 1.000 5.000 1.000 PAW_PBE N 08Apr2002|PAW_PBE H 15Jun2001 N H 14.001 1.000 5.000 1.000 1 1 2 3 4 5 -21.0405 -11.1548 -11.1039 -6.0739 -0.8256 0.6513 0.7424 0.7734 1.0805 1.1587 1.3875 1.9239 2.1291 2.2376 2.3734 2.4239 2.4464 2.5195 2.6202 2.7109 2.7295 2.7569 2.8357 3.6008 -21.0405 -11.1548 -11.1039 -6.0739 -0.7586 0.1915 0.8163 0.9564 1.2624 1.4080 1.4616 1.5901 1.8642 1.9572 2.0096 2.4274 2.5723 2.7222 2.8176 2.9085 3.1409 3.2211 3.2536 3.3143 -21.0405 -11.1548 -11.1039 -6.0739 -0.7624 0.1828 0.8439 0.9593 1.2590 1.4357 1.4926 1.5544 1.8523 1.9174 2.0124 2.4383 2.6256 2.6723 2.8432 2.9949 3.0550 3.2262 3.2675 3.3181 -21.0405 -11.1548 -11.1040 -6.0739 -0.6998 0.2602 0.3479 0.8999 1.3240 1.4581 1.7713 1.8523 1.9503 1.9989 2.1275 2.1653 2.3717 2.5660 2.6840 2.6989 2.9914 3.3661 3.5300 3.6286 -21.0405 -11.1548 -11.1040 -6.0740 -0.7017 0.2669 0.3652 0.8639 1.3172 1.4497 1.7734 1.8468 1.9690 2.0199 2.1234 2.1498 2.3790 2.5274 2.7196 2.7565 3.0128 3.3705 3.5340 3.6001 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 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 2 1 2 3 4 5 -21.0405 -11.1548 -11.1039 -6.0739 -0.8255 0.6512 0.7425 0.7734 1.0805 1.1587 1.3875 1.9239 2.1290 2.2376 2.3734 2.4239 2.4464 2.5194 2.6202 2.7108 2.7296 2.7571 2.8357 3.6008 -21.0405 -11.1548 -11.1039 -6.0739 -0.7586 0.1915 0.8164 0.9564 1.2624 1.4079 1.4616 1.5901 1.8643 1.9572 2.0096 2.4274 2.5723 2.7223 2.8176 2.9085 3.1410 3.2210 3.2536 3.3143 -21.0405 -11.1548 -11.1039 -6.0739 -0.7623 0.1828 0.8439 0.9593 1.2590 1.4357 1.4926 1.5544 1.8523 1.9174 2.0124 2.4384 2.6257 2.6723 2.8431 2.9949 3.0550 3.2262 3.2675 3.3181 -21.0405 -11.1548 -11.1040 -6.0739 -0.6998 0.2603 0.3479 0.8998 1.3241 1.4581 1.7714 1.8523 1.9503 1.9989 2.1275 2.1653 2.3718 2.5660 2.6839 2.6989 2.9915 3.3662 3.5300 3.6286 -21.0405 -11.1548 -11.1040 -6.0740 -0.7017 0.2669 0.3653 0.8639 1.3173 1.4497 1.7734 1.8468 1.9690 2.0199 2.1234 2.1498 2.3790 2.5274 2.7195 2.7566 3.0128 3.3706 3.5340 3.6001 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 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.008364 -0.002744 -0.015676 -0.000561 0.004170 0.004339 -0.001819 0.001228 0.007799 -0.005984 -0.002654 0.003537 0.008366 -0.002748 -0.015493 -0.000563 0.004176 0.004279 -0.001810 0.001226 0.007737 -0.005993 -0.002654 0.003477 -0.876266 0.020289 0.001004 0.079190 0.001032 0.005598 0.412848 -0.195330 -0.209977 0.384227 0.174009 0.203375 0.894171 0.026089 0.004457 -0.080661 -0.000731 0.004760 -0.391894 0.175895 0.206353 -0.421616 -0.201252 -0.215570 0.005028 -0.910899 0.005490 0.000486 0.537094 -0.250937 -0.182953 0.188754 0.124753 0.177439 0.185051 0.120693 0.009201 0.853473 0.002355 -0.000752 -0.482490 0.232582 0.188123 -0.183477 -0.115223 -0.196572 -0.187506 -0.119715 0.006999 -0.001623 -0.315253 -0.000238 -0.157214 0.104218 -0.140638 0.081262 0.107617 0.133877 0.077574 0.103417 0.009489 -0.004036 0.266864 -0.000802 0.169971 -0.089857 0.140840 -0.080928 -0.086351 -0.149527 -0.085007 -0.090655 0.087713 0.000784 -0.016415 -0.080321 0.001158 0.005758 -0.001612 -0.045130 0.026207 -0.005780 0.043188 -0.015550 -0.070965 0.000612 -0.016356 0.079194 0.001316 0.005608 -0.002029 0.047080 -0.011246 -0.006201 -0.049009 0.021994 0.008417 0.485327 -0.167383 -0.000545 -0.532591 0.186319 0.002217 0.025574 -0.007335 -0.010089 0.021691 -0.011601 0.008255 -0.535477 0.160221 -0.000440 0.586516 -0.201791 -0.005585 -0.023586 0.022912 -0.002230 -0.027454 0.018658 0.008348 -0.245673 0.078801 -0.000563 0.199315 -0.091056 -0.005425 0.025112 0.008253 -0.002360 0.021247 0.004002 0.008374 0.236210 -0.114920 -0.000529 -0.187582 0.104321 0.001908 -0.022366 0.007434 -0.009753 -0.026262 0.003164 0.397924 -0.178660 -0.148168 -0.000034 0.007981 0.000480 -0.428084 0.198149 0.166583 0.030194 -0.027470 -0.018894 -0.405913 0.194060 0.134591 -0.000780 0.000117 0.007910 0.450477 -0.216722 -0.168548 -0.043783 0.022545 0.026047 -0.181694 0.183005 0.068309 -0.047219 0.029285 0.028000 0.209612 -0.197608 -0.090859 0.019301 -0.014682 -0.005450 0.190405 -0.190455 -0.094581 0.044978 -0.019894 -0.019500 -0.204616 0.201051 0.102103 -0.030767 0.009298 0.011977 -0.201707 0.118501 0.078801 0.018278 -0.010946 0.004851 0.166943 -0.096069 -0.087698 0.016486 -0.011485 0.004046 0.215007 -0.122003 -0.114831 -0.019091 0.019248 0.004021 -0.167657 0.096805 0.107590 -0.028258 0.005951 0.003220 0.422915 0.194482 0.134951 -0.000635 0.000099 0.007878 0.035709 0.026395 0.030272 -0.457989 -0.220976 -0.173100 -0.381638 -0.179192 -0.148512 -0.000976 0.007869 0.000481 -0.037871 -0.023709 -0.014635 0.420485 0.195031 0.162666 0.198948 0.183128 0.068487 0.046144 0.029234 0.027982 -0.027062 -0.010840 -0.001226 -0.218030 -0.201523 -0.095243 -0.174133 -0.190682 -0.094808 -0.046156 -0.019944 -0.019549 0.022908 0.013123 0.016211 0.197380 0.197503 0.098147 0.218782 0.118676 0.078824 -0.019481 -0.010996 0.004840 -0.024353 -0.007645 0.008286 -0.174948 -0.100035 -0.091949 -0.198663 -0.122287 -0.114897 0.017999 0.019193 0.004002 0.020480 0.009763 0.007470 0.160184 0.093331 0.103424 1 2 3 4 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 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 7 8 9 10 11 12 f f f f f f f f f f/i f/i f/i 3529.577351 3527.570554 3404.123158 1620.011705 1618.396182 1003.187622 38.497202 20.806826 8.189131 15.960123 91.374702 93.702914 -0.119296 -0.255584 0.000466 -0.010232 0.661820 -0.261255 -0.066440 0.009864 0.024793 0.522029 0.285037 0.234935 0.255698 -0.118709 0.001432 0.022482 0.312202 -0.122936 -0.623186 0.361784 0.284738 -0.356089 -0.229166 -0.166721 0.001881 -0.001690 -0.137029 0.000191 -0.540992 0.169161 -0.478708 0.275868 0.173503 0.470997 0.271646 0.170090 -0.224409 -0.093981 -0.000252 0.682755 -0.052213 -0.094914 0.223318 0.551226 -0.149623 -0.069252 -0.148468 0.244894 0.093473 -0.223270 0.000646 -0.286383 -0.124514 -0.228250 0.317257 0.335954 0.196675 -0.381338 0.627100 0.030399 0.001610 -0.001131 0.397796 0.000728 -0.188094 -0.493313 -0.163459 0.093817 -0.497320 0.163324 0.094080 -0.494614 -0.454320 -0.305209 -0.027251 0.420544 -0.090441 -0.028873 -0.235241 -0.469177 0.225204 -0.235920 0.289573 -0.219397 0.659789 -0.473163 -0.249132 0.251628 -0.194210 -0.232626 0.141071 -0.257974 0.020124 0.140141 -0.129852 0.014891 -0.273149 0.021457 -0.845249 -0.181450 0.007741 -0.221280 -0.000960 0.112216 -0.203363 -0.000274 -0.096272 -0.255572 -0.340547 -0.674802 0.194619 -0.401668 -0.164233 0.091352 0.044089 0.092726 0.004866 0.044510 -0.421849 0.060294 0.087630 -0.145337 -0.005931 0.129534 0.169938 0.509179 0.258403 0.243679 0.151281 0.259183 0.094510 -0.664151 -0.145926 0.260619 0.088383 -0.002426 -0.128199 -0.460469 0.238466 0.012172 0.681486 0.239799 -0.267256 -0.155347 3.499880 4.700082 2.290184 3.500065 5.645932 1.903228 4.319191 4.226989 1.903301 2.680864 4.226997 1.903286 -19.52900055 -19.52900055 -19.52900055 -5.8001 -0.1058139E-03 10.475205659462205 10.60363051114599 9.686864775 90.0 90.0 91.52 14.0067