Lattice constant and vectors for all supercells: 4.02000000000000 3.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.9751200000000004 Atomic coordinates in xyz format: 6 Methanol(g) E= -30.23504093 eV C 1.39135 0.88390 16.94730 O 2.31043 1.86424 16.45674 H 0.68406 1.41555 17.59807 H 1.89242 0.10164 17.54531 H 2.97443 1.41386 15.90753 H 0.81989 0.40149 16.13355 9 ethanol(g) E= -46.93695106 eV C 2.13331 -0.19771 17.62844 C 1.41039 0.93306 16.91198 O 2.30130 1.94727 16.42423 H 0.73460 1.45933 17.60328 H 2.93827 1.52423 15.82118 H 1.41304 -0.92097 18.04206 H 2.79401 -0.74612 16.93739 H 2.74639 0.19449 18.45271 H 0.78870 0.53246 16.08761 12 n-propanol(g) E= -63.49738312 eV C 1.52915 1.01912 17.05250 C 2.31754 0.08501 17.96725 C 3.10327 -0.98765 17.21237 O 2.35956 1.86820 16.24654 H 0.91407 1.70868 17.65006 H 0.84122 0.42944 16.41294 H 1.60551 -0.39653 18.66000 H 2.99878 0.69428 18.58419 H 2.88946 1.30442 15.65571 H 3.67010 -1.63083 17.90093 H 2.43081 -1.63528 16.62738 H 3.83618 -0.54645 16.51715 12 isopropanol(g) E= -63.64770795 eV C -0.00516 0.00000 1.09676 C -0.69161 -1.27060 1.59043 C -0.69161 1.27060 1.59043 O 1.39443 0.00000 1.44226 H 1.45879 0.00000 2.41561 H 0.00132 0.00000 -0.00629 H -0.15923 2.16068 1.22716 H -1.73544 1.32140 1.24452 H -0.70300 1.30038 2.69326 H -1.73544 -1.32140 1.24452 H -0.70300 -1.30038 2.69326 H -0.15923 -2.16068 1.22716 15 n-butanol(g) E= -80.05822650 eV C 1.52870 0.92785 17.01369 C 2.41960 0.15963 17.98615 C 3.38600 -0.81413 17.30747 C 4.35845 -1.47213 18.28561 O 2.24243 1.88952 16.22210 H 0.97847 0.22028 16.36085 H 5.01659 -2.19466 17.78080 H 4.99773 -0.71808 18.77091 H 3.81894 -2.00930 19.08144 H 0.78030 1.51627 17.56528 H 1.77257 -0.39989 18.68565 H 2.98431 0.88921 18.59233 H 2.89444 1.41267 15.67880 H 2.80426 -1.58891 16.77745 H 3.97018 -0.28541 16.53199 15 sec-butanol(g) E= -80.21048298 eV C 2.12948 -0.19456 17.64551 C 1.42894 0.95922 16.93620 C 0.53413 1.76515 17.87287 C -0.23061 2.88723 17.17334 O 2.38829 1.88489 16.38319 H 3.00491 1.38307 15.82158 H 1.39817 -0.89813 18.07223 H 2.76668 -0.76116 16.94756 H 2.76465 0.18819 18.45884 H -0.17057 1.06690 18.35461 H 1.16946 2.17985 18.67468 H 0.80117 0.55428 16.11390 H -0.85293 3.44825 17.88595 H 0.46279 3.59181 16.69410 H -0.89571 2.48626 16.39188 15 tert-butanol(g) E= -80.33833201 eV C 2.14311 -0.15805 17.69498 C 1.34212 0.92873 16.97013 C 0.51596 1.74983 17.95729 C 0.44838 0.31678 15.88541 O 2.25367 1.88430 16.36974 H 1.05159 -0.24450 15.15340 H -0.28361 -0.38091 16.32036 H -0.09669 1.10744 15.35037 H 2.82646 1.40027 15.74698 H 1.47767 -0.87145 18.20472 H 2.76007 -0.72847 16.98150 H 2.80913 0.29572 18.44273 H -0.22423 1.11607 18.46611 H 1.16960 2.20539 18.71491 H -0.01472 2.55561 17.43006 162 TiO2-terminated STO E= -1080.65664939 eV Sr 0.000000000000000E+000 0.000000000000000E+000 4.02000000000000 Sr 0.000000000000000E+000 0.000000000000000E+000 8.04000000000000 Sr 0.000000000000000E+000 0.000000000000000E+000 12.1597600000000 Sr 4.02000000000000 0.000000000000000E+000 4.02000000000000 Sr 4.02000000000000 0.000000000000000E+000 8.04000000000000 Sr 4.02000000000000 0.000000000000000E+000 12.1597600000000 Sr 8.04000000000000 0.000000000000000E+000 4.02000000000000 Sr 8.04000000000000 0.000000000000000E+000 8.04000000000000 Sr 8.04000000000000 0.000000000000000E+000 12.1597600000000 Sr 0.000000000000000E+000 4.02000000000000 4.02000000000000 Sr 0.000000000000000E+000 4.02000000000000 8.04000000000000 Sr 0.000000000000000E+000 4.02000000000000 12.1597600000000 Sr 0.000000000000000E+000 8.04000000000000 4.02000000000000 Sr 0.000000000000000E+000 8.04000000000000 8.04000000000000 Sr 0.000000000000000E+000 8.04000000000000 12.1597600000000 Sr 4.02000000000000 4.02000000000000 4.02000000000000 Sr 4.02000000000000 4.02000000000000 8.04000000000000 Sr 4.02000000000000 4.02000000000000 12.1597600000000 Sr 4.02000000000000 8.04000000000000 4.02000000000000 Sr 4.02000000000000 8.04000000000000 8.04000000000000 Sr 4.02000000000000 8.04000000000000 12.1597600000000 Sr 8.04000000000000 4.02000000000000 4.02000000000000 Sr 8.04000000000000 4.02000000000000 8.04000000000000 Sr 8.04000000000000 4.02000000000000 12.1597600000000 Sr 8.04000000000000 8.04000000000000 4.02000000000000 Sr 8.04000000000000 8.04000000000000 8.04000000000000 Sr 8.04000000000000 8.04000000000000 12.1597600000000 Ti 2.01000000000000 2.01000000000000 2.01000000000000 Ti 6.03000000000000 2.01000000000000 2.01000000000000 Ti 10.0500000000000 2.01000000000000 2.01000000000000 Ti 2.01000000000000 6.03000000000000 2.01000000000000 Ti 2.01000000000000 10.0500000000000 2.01000000000000 Ti 6.03000000000000 6.03000000000000 2.01000000000000 Ti 6.03000000000000 10.0500000000000 2.01000000000000 Ti 10.0500000000000 6.03000000000000 2.01000000000000 Ti 10.0500000000000 10.0500000000000 2.01000000000000 Ti 2.01000000000000 2.01000000000000 6.03000000000000 Ti 2.01000000000000 2.01000000000000 10.0500000000000 Ti 2.01000000000000 2.01000000000000 13.9810700000000 Ti 6.03000000000000 2.01000000000000 6.03000000000000 Ti 6.03000000000000 2.01000000000000 10.0500000000000 Ti 6.03000000000000 2.01000000000000 13.9810700000000 Ti 10.0500000000000 2.01000000000000 6.03000000000000 Ti 10.0500000000000 2.01000000000000 10.0500000000000 Ti 10.0500000000000 2.01000000000000 13.9810700000000 Ti 2.01000000000000 6.03000000000000 6.03000000000000 Ti 2.01000000000000 6.03000000000000 10.0500000000000 Ti 2.01000000000000 6.03000000000000 13.9810700000000 Ti 2.01000000000000 10.0500000000000 6.03000000000000 Ti 2.01000000000000 10.0500000000000 10.0500000000000 Ti 2.01000000000000 10.0500000000000 13.9810700000000 Ti 6.03000000000000 6.03000000000000 6.03000000000000 Ti 6.03000000000000 6.03000000000000 10.0500000000000 Ti 6.03000000000000 6.03000000000000 13.9810700000000 Ti 6.03000000000000 10.0500000000000 6.03000000000000 Ti 6.03000000000000 10.0500000000000 10.0500000000000 Ti 6.03000000000000 10.0500000000000 13.9810700000000 Ti 10.0500000000000 6.03000000000000 6.03000000000000 Ti 10.0500000000000 6.03000000000000 10.0500000000000 Ti 10.0500000000000 6.03000000000000 13.9810700000000 Ti 10.0500000000000 10.0500000000000 6.03000000000000 Ti 10.0500000000000 10.0500000000000 10.0500000000000 Ti 10.0500000000000 10.0500000000000 13.9810700000000 O 2.01000000000000 2.01000000000000 4.02000000000000 O 2.01000000000000 2.01000000000000 8.04000000000000 O 2.01000000000000 2.01000000000000 12.0579200000000 O 6.03000000000000 2.01000000000000 4.02000000000000 O 6.03000000000000 2.01000000000000 8.04000000000000 O 6.03000000000000 2.01000000000000 12.0579200000000 O 10.0500000000000 2.01000000000000 4.02000000000000 O 10.0500000000000 2.01000000000000 8.04000000000000 O 10.0500000000000 2.01000000000000 12.0579200000000 O 2.01000000000000 6.03000000000000 4.02000000000000 O 2.01000000000000 6.03000000000000 8.04000000000000 O 2.01000000000000 6.03000000000000 12.0579200000000 O 2.01000000000000 10.0500000000000 4.02000000000000 O 2.01000000000000 10.0500000000000 8.04000000000000 O 2.01000000000000 10.0500000000000 12.0579200000000 O 6.03000000000000 6.03000000000000 4.02000000000000 O 6.03000000000000 6.03000000000000 8.04000000000000 O 6.03000000000000 6.03000000000000 12.0579200000000 O 6.03000000000000 10.0500000000000 4.02000000000000 O 6.03000000000000 10.0500000000000 8.04000000000000 O 6.03000000000000 10.0500000000000 12.0579200000000 O 10.0500000000000 6.03000000000000 4.02000000000000 O 10.0500000000000 6.03000000000000 8.04000000000000 O 10.0500000000000 6.03000000000000 12.0579200000000 O 10.0500000000000 10.0500000000000 4.02000000000000 O 10.0500000000000 10.0500000000000 8.04000000000000 O 10.0500000000000 10.0500000000000 12.0579200000000 O 0.000000000000000E+000 2.01000000000000 2.01000000000000 O 4.02000000000000 2.01000000000000 2.01000000000000 O 8.04000000000000 2.01000000000000 2.01000000000000 O 0.000000000000000E+000 6.03000000000000 2.01000000000000 O 0.000000000000000E+000 10.0500000000000 2.01000000000000 O 4.02000000000000 6.03000000000000 2.01000000000000 O 4.02000000000000 10.0500000000000 2.01000000000000 O 8.04000000000000 6.03000000000000 2.01000000000000 O 8.04000000000000 10.0500000000000 2.01000000000000 O 0.000000000000000E+000 2.01000000000000 6.03000000000000 O 0.000000000000000E+000 2.01000000000000 10.0500000000000 O 0.000000000000000E+000 2.01000000000000 14.0449500000000 O 4.02000000000000 2.01000000000000 6.03000000000000 O 4.02000000000000 2.01000000000000 10.0500000000000 O 4.02000000000000 2.01000000000000 14.0449500000000 O 8.04000000000000 2.01000000000000 6.03000000000000 O 8.04000000000000 2.01000000000000 10.0500000000000 O 8.04000000000000 2.01000000000000 14.0449500000000 O 0.000000000000000E+000 6.03000000000000 6.03000000000000 O 0.000000000000000E+000 6.03000000000000 10.0500000000000 O 0.000000000000000E+000 6.03000000000000 14.0449500000000 O 0.000000000000000E+000 10.0500000000000 6.03000000000000 O 0.000000000000000E+000 10.0500000000000 10.0500000000000 O 0.000000000000000E+000 10.0500000000000 14.0449500000000 O 4.02000000000000 6.03000000000000 6.03000000000000 O 4.02000000000000 6.03000000000000 10.0500000000000 O 4.02000000000000 6.03000000000000 14.0449500000000 O 4.02000000000000 10.0500000000000 6.03000000000000 O 4.02000000000000 10.0500000000000 10.0500000000000 O 4.02000000000000 10.0500000000000 14.0449500000000 O 8.04000000000000 6.03000000000000 6.03000000000000 O 8.04000000000000 6.03000000000000 10.0500000000000 O 8.04000000000000 6.03000000000000 14.0449500000000 O 8.04000000000000 10.0500000000000 6.03000000000000 O 8.04000000000000 10.0500000000000 10.0500000000000 O 8.04000000000000 10.0500000000000 14.0449500000000 O 2.01000000000000 0.000000000000000E+000 2.01000000000000 O 6.03000000000000 0.000000000000000E+000 2.01000000000000 O 10.0500000000000 0.000000000000000E+000 2.01000000000000 O 2.01000000000000 4.02000000000000 2.01000000000000 O 2.01000000000000 8.04000000000000 2.01000000000000 O 6.03000000000000 4.02000000000000 2.01000000000000 O 6.03000000000000 8.04000000000000 2.01000000000000 O 10.0500000000000 4.02000000000000 2.01000000000000 O 10.0500000000000 8.04000000000000 2.01000000000000 O 2.01000000000000 0.000000000000000E+000 6.03000000000000 O 2.01000000000000 0.000000000000000E+000 10.0500000000000 O 2.01000000000000 0.000000000000000E+000 14.0449500000000 O 6.03000000000000 0.000000000000000E+000 6.03000000000000 O 6.03000000000000 0.000000000000000E+000 10.0500000000000 O 6.03000000000000 0.000000000000000E+000 14.0449500000000 O 10.0500000000000 0.000000000000000E+000 6.03000000000000 O 10.0500000000000 0.000000000000000E+000 10.0500000000000 O 10.0500000000000 0.000000000000000E+000 14.0449500000000 O 2.01000000000000 4.02000000000000 6.03000000000000 O 2.01000000000000 4.02000000000000 10.0500000000000 O 2.01000000000000 4.02000000000000 14.0449500000000 O 2.01000000000000 8.04000000000000 6.03000000000000 O 2.01000000000000 8.04000000000000 10.0500000000000 O 2.01000000000000 8.04000000000000 14.0449500000000 O 6.03000000000000 4.02000000000000 6.03000000000000 O 6.03000000000000 4.02000000000000 10.0500000000000 O 6.03000000000000 4.02000000000000 14.0449500000000 O 6.03000000000000 8.04000000000000 6.03000000000000 O 6.03000000000000 8.04000000000000 10.0500000000000 O 6.03000000000000 8.04000000000000 14.0449500000000 O 10.0500000000000 4.02000000000000 6.03000000000000 O 10.0500000000000 4.02000000000000 10.0500000000000 O 10.0500000000000 4.02000000000000 14.0449500000000 O 10.0500000000000 8.04000000000000 6.03000000000000 O 10.0500000000000 8.04000000000000 10.0500000000000 O 10.0500000000000 8.04000000000000 14.0449500000000 174 isopropanol on STO, Hclose, molecular E= -1145.55384476 eV C 2.13469 -0.16794 17.58441 C 1.31331 0.92481 16.92816 C 0.50008 1.76988 17.88977 O 2.21705 1.84812 16.20890 H 3.13618 1.50560 16.21277 H 1.47300 -0.89821 18.07168 H 2.74018 -0.70157 16.83355 H 2.80835 0.24573 18.35222 H -0.26482 1.15259 18.38385 H 1.14392 2.21712 18.66220 H -0.00478 2.58028 17.34476 H 0.66014 0.48750 16.15499 Sr 0.00000 0.00000 4.02000 Sr 0.00000 0.00000 8.04000 Sr 0.01897 0.01785 12.16056 Sr 4.02000 0.00000 4.02000 Sr 4.02000 0.00000 8.04000 Sr 3.99766 0.02194 12.16643 Sr -4.02000 0.00000 4.02000 Sr -4.02000 0.00000 8.04000 Sr -4.02049 -0.00246 12.14981 Sr 0.00000 4.02000 4.02000 Sr 0.00000 4.02000 8.04000 Sr 0.01421 4.01241 12.15476 Sr 0.00000 -4.02000 4.02000 Sr 0.00000 -4.02000 8.04000 Sr 0.00223 -4.02095 12.14582 Sr 4.02000 4.02000 4.02000 Sr 4.02000 4.02000 8.04000 Sr 4.00223 4.00752 12.15865 Sr 4.02000 -4.02000 4.02000 Sr 4.02000 -4.02000 8.04000 Sr 4.01760 -4.02059 12.14503 Sr -4.02000 4.02000 4.02000 Sr -4.02000 4.02000 8.04000 Sr -4.02048 4.02663 12.15049 Sr -4.02000 -4.02000 4.02000 Sr -4.02000 -4.02000 8.04000 Sr -4.02088 -4.02023 12.16091 Ti 2.01000 2.01000 2.01000 Ti 6.03000 2.01000 2.01000 Ti -2.01000 2.01000 2.01000 Ti 2.01000 6.03000 2.01000 Ti 2.01000 -2.01000 2.01000 Ti 6.03000 6.03000 2.01000 Ti 6.03000 -2.01000 2.01000 Ti -2.01000 6.03000 2.01000 Ti -2.01000 -2.01000 2.01000 Ti 2.01000 2.01000 6.03000 Ti 2.01000 2.01000 10.05000 Ti 1.99739 2.03058 14.03094 Ti 6.03000 2.01000 6.03000 Ti 6.03000 2.01000 10.05000 Ti 6.03681 2.01257 13.97570 Ti -2.01000 2.01000 6.03000 Ti -2.01000 2.01000 10.05000 Ti -2.01637 2.01289 13.97595 Ti 2.01000 6.03000 6.03000 Ti 2.01000 6.03000 10.05000 Ti 2.00963 6.03820 13.97294 Ti 2.01000 -2.01000 6.03000 Ti 2.01000 -2.01000 10.05000 Ti 2.00845 -2.01468 13.96876 Ti 6.03000 6.03000 6.03000 Ti 6.03000 6.03000 10.05000 Ti 6.02805 6.03138 13.97665 Ti 6.03000 -2.01000 6.03000 Ti 6.03000 -2.01000 10.05000 Ti 6.02853 -2.00823 13.97922 Ti -2.01000 6.03000 6.03000 Ti -2.01000 6.03000 10.05000 Ti -2.00885 6.03147 13.97765 Ti -2.01000 -2.01000 6.03000 Ti -2.01000 -2.01000 10.05000 Ti -2.00908 -2.00808 13.97930 O 2.01000 2.01000 4.02000 O 2.01000 2.01000 8.04000 O 2.02017 2.01404 12.06223 O 6.03000 2.01000 4.02000 O 6.03000 2.01000 8.04000 O 6.03121 2.00601 12.05591 O -2.01000 2.01000 4.02000 O -2.01000 2.01000 8.04000 O -2.01747 2.00625 12.05567 O 2.01000 6.03000 4.02000 O 2.01000 6.03000 8.04000 O 2.00843 6.06220 12.05078 O 2.01000 -2.01000 4.02000 O 2.01000 -2.01000 8.04000 O 2.00962 -2.04585 12.05026 O 6.03000 6.03000 4.02000 O 6.03000 6.03000 8.04000 O 6.03437 6.03388 12.05535 O 6.03000 -2.01000 4.02000 O 6.03000 -2.01000 8.04000 O 6.02621 -2.00735 12.05840 O -2.01000 6.03000 4.02000 O -2.01000 6.03000 8.04000 O -2.01288 6.03044 12.05592 O -2.01000 -2.01000 4.02000 O -2.01000 -2.01000 8.04000 O -2.00669 -2.00414 12.05826 O 0.00000 2.01000 2.01000 O 4.02000 2.01000 2.01000 O -4.02000 2.01000 2.01000 O 0.00000 6.03000 2.01000 O 0.00000 -2.01000 2.01000 O 4.02000 6.03000 2.01000 O 4.02000 -2.01000 2.01000 O -4.02000 6.03000 2.01000 O -4.02000 -2.01000 2.01000 O 0.00000 2.01000 6.03000 O 0.00000 2.01000 10.05000 O -0.01232 2.01103 14.04035 O 4.02000 2.01000 6.03000 O 4.02000 2.01000 10.05000 O 4.03776 2.00162 14.06882 O -4.02000 2.01000 6.03000 O -4.02000 2.01000 10.05000 O -4.01924 2.01136 14.04789 O 0.00000 6.03000 6.03000 O 0.00000 6.03000 10.05000 O -0.00189 6.03240 14.04639 O 0.00000 -2.01000 6.03000 O 0.00000 -2.01000 10.05000 O -0.00105 -2.00609 14.06645 O 4.02000 6.03000 6.03000 O 4.02000 6.03000 10.05000 O 4.02098 6.03164 14.04369 O 4.02000 -2.01000 6.03000 O 4.02000 -2.01000 10.05000 O 4.01884 -2.00347 14.06893 O -4.02000 6.03000 6.03000 O -4.02000 6.03000 10.05000 O -4.01995 6.03236 14.04564 O -4.02000 -2.01000 6.03000 O -4.02000 -2.01000 10.05000 O -4.01949 -2.00869 14.04334 O 2.01000 0.00000 2.01000 O 6.03000 0.00000 2.01000 O -2.01000 0.00000 2.01000 O 2.01000 4.02000 2.01000 O 2.01000 -4.02000 2.01000 O 6.03000 4.02000 2.01000 O 6.03000 -4.02000 2.01000 O -2.01000 4.02000 2.01000 O -2.01000 -4.02000 2.01000 O 2.01000 0.00000 6.03000 O 2.01000 0.00000 10.05000 O 2.00484 -0.01784 13.97821 O 6.03000 0.00000 6.03000 O 6.03000 0.00000 10.05000 O 6.03332 0.00056 14.06125 O -2.01000 0.00000 6.03000 O -2.01000 0.00000 10.05000 O -2.00752 0.00270 14.06525 O 2.01000 4.02000 6.03000 O 2.01000 4.02000 10.05000 O 2.00858 4.04012 13.98497 O 2.01000 -4.02000 6.03000 O 2.01000 -4.02000 10.05000 O 2.00971 -4.01917 14.05902 O 6.03000 4.02000 6.03000 O 6.03000 4.02000 10.05000 O 6.03257 4.02168 14.04375 O 6.03000 -4.02000 6.03000 O 6.03000 -4.02000 10.05000 O 6.02986 -4.01778 14.04533 O -2.01000 4.02000 6.03000 O -2.01000 4.02000 10.05000 O -2.01140 4.02099 14.04950 O -2.01000 -4.02000 6.03000 O -2.01000 -4.02000 10.05000 O -2.01075 -4.01792 14.04368 174 isopropanol on STO, Hclose, TSdeprot E= -1145.35907058 eV 958.596535i cm-1 C 2.72400000000000 -0.232080000000000 17.2275800000000 C 1.77369000000000 0.916290000000000 16.9228700000000 C 1.24259000000000 1.59394000000000 18.1807300000000 O 2.41558000000000 1.91863000000000 16.0907800000000 H 3.45069000000000 1.78579000000000 15.5248700000000 H 2.19513000000000 -1.02405000000000 17.7803900000000 H 3.13291000000000 -0.653190000000000 16.2957400000000 H 3.56994000000000 0.108810000000000 17.8437400000000 H 0.674590000000000 0.874540000000000 18.7923300000000 H 2.06844000000000 1.98941000000000 18.7912000000000 H 0.572810000000000 2.42756000000000 17.9233200000000 H 0.915840000000000 0.517810000000000 16.3478300000000 Sr 0.000000000000000E+000 0.000000000000000E+000 4.02000000000000 Sr 0.000000000000000E+000 0.000000000000000E+000 8.04000000000000 Sr 1.630000000000000E-003 -5.420000000000000E-003 12.1520000000000 Sr 4.02000000000000 0.000000000000000E+000 4.02000000000000 Sr 4.02000000000000 0.000000000000000E+000 8.04000000000000 Sr 3.97821000000000 1.559000000000000E-002 12.1632700000000 Sr -4.02000000000000 0.000000000000000E+000 4.02000000000000 Sr -4.02000000000000 0.000000000000000E+000 8.04000000000000 Sr -4.03052000000000 -2.387000000000000E-002 12.1506900000000 Sr 0.000000000000000E+000 4.02000000000000 4.02000000000000 Sr 0.000000000000000E+000 4.02000000000000 8.04000000000000 Sr -9.100000000000000E-004 4.03158000000000 12.1453800000000 Sr 0.000000000000000E+000 -4.02000000000000 4.02000000000000 Sr 0.000000000000000E+000 -4.02000000000000 8.04000000000000 Sr -6.999999999999999E-005 -4.02152000000000 12.1480500000000 Sr 4.02000000000000 4.02000000000000 4.02000000000000 Sr 4.02000000000000 4.02000000000000 8.04000000000000 Sr 3.98372000000000 4.01797000000000 12.1352700000000 Sr 4.02000000000000 -4.02000000000000 4.02000000000000 Sr 4.02000000000000 -4.02000000000000 8.04000000000000 Sr 4.00646000000000 -4.01771000000000 12.1480200000000 Sr -4.02000000000000 4.02000000000000 4.02000000000000 Sr -4.02000000000000 4.02000000000000 8.04000000000000 Sr -4.03141000000000 4.03977000000000 12.1518100000000 Sr -4.02000000000000 -4.02000000000000 4.02000000000000 Sr -4.02000000000000 -4.02000000000000 8.04000000000000 Sr -4.03126000000000 -4.02271000000000 12.1615400000000 Ti 2.01000000000000 2.01000000000000 2.01000000000000 Ti 6.03000000000000 2.01000000000000 2.01000000000000 Ti -2.01000000000000 2.01000000000000 2.01000000000000 Ti 2.01000000000000 6.03000000000000 2.01000000000000 Ti 2.01000000000000 -2.01000000000000 2.01000000000000 Ti 6.03000000000000 6.03000000000000 2.01000000000000 Ti 6.03000000000000 -2.01000000000000 2.01000000000000 Ti -2.01000000000000 6.03000000000000 2.01000000000000 Ti -2.01000000000000 -2.01000000000000 2.01000000000000 Ti 2.01000000000000 2.01000000000000 6.03000000000000 Ti 2.01000000000000 2.01000000000000 10.0500000000000 Ti 1.91371000000000 2.02879000000000 14.0567200000000 Ti 6.03000000000000 2.01000000000000 6.03000000000000 Ti 6.03000000000000 2.01000000000000 10.0500000000000 Ti 6.04114000000000 2.00404000000000 14.0053700000000 Ti -2.01000000000000 2.01000000000000 6.03000000000000 Ti -2.01000000000000 2.01000000000000 10.0500000000000 Ti -2.04249000000000 2.01025000000000 13.9668900000000 Ti 2.01000000000000 6.03000000000000 6.03000000000000 Ti 2.01000000000000 6.03000000000000 10.0500000000000 Ti 2.00090000000000 6.03458000000000 13.9720900000000 Ti 2.01000000000000 -2.01000000000000 6.03000000000000 Ti 2.01000000000000 -2.01000000000000 10.0500000000000 Ti 1.99440000000000 -2.01336000000000 13.9676500000000 Ti 6.03000000000000 6.03000000000000 6.03000000000000 Ti 6.03000000000000 6.03000000000000 10.0500000000000 Ti 6.01492000000000 6.02598000000000 13.9760600000000 Ti 6.03000000000000 -2.01000000000000 6.03000000000000 Ti 6.03000000000000 -2.01000000000000 10.0500000000000 Ti 6.01922000000000 -2.01327000000000 13.9765900000000 Ti -2.01000000000000 6.03000000000000 6.03000000000000 Ti -2.01000000000000 6.03000000000000 10.0500000000000 Ti -2.01904000000000 6.02921000000000 13.9791200000000 Ti -2.01000000000000 -2.01000000000000 6.03000000000000 Ti -2.01000000000000 -2.01000000000000 10.0500000000000 Ti 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-2.01000000000000 0.000000000000000E+000 6.03000000000000 O -2.01000000000000 0.000000000000000E+000 10.0500000000000 O -2.01499000000000 1.400000000000000E-003 14.0556600000000 O 2.01000000000000 4.02000000000000 6.03000000000000 O 2.01000000000000 4.02000000000000 10.0500000000000 O 2.01977000000000 4.04013000000000 13.9908800000000 O 2.01000000000000 -4.02000000000000 6.03000000000000 O 2.01000000000000 -4.02000000000000 10.0500000000000 O 2.01676000000000 -4.02147000000000 14.0683600000000 O 6.03000000000000 4.02000000000000 6.03000000000000 O 6.03000000000000 4.02000000000000 10.0500000000000 O 6.02179000000000 3.99571000000000 14.0416800000000 O 6.03000000000000 -4.02000000000000 6.03000000000000 O 6.03000000000000 -4.02000000000000 10.0500000000000 O 6.03175000000000 -4.02053000000000 14.0433800000000 O -2.01000000000000 4.02000000000000 6.03000000000000 O -2.01000000000000 4.02000000000000 10.0500000000000 O -2.01344000000000 4.01666000000000 14.0511100000000 O -2.01000000000000 -4.02000000000000 6.03000000000000 O -2.01000000000000 -4.02000000000000 10.0500000000000 O -2.01269000000000 -4.02393000000000 14.0522600000000 174 isopropanol on STO, Hclose, brokenHbond E= -1145.73751692 eV C 2.83120000000000 0.132680000000000 17.3465100000000 C 1.56107000000000 0.928850000000000 17.0310000000000 C 0.964310000000000 1.55428000000000 18.2913100000000 O 1.84612000000000 1.96101000000000 16.1085600000000 H 4.05489000000000 0.936290000000000 14.7713400000000 H 2.63578000000000 -0.656570000000000 18.0897000000000 H 3.22970000000000 -0.344670000000000 16.4367500000000 H 3.60465000000000 0.805750000000000 17.7490100000000 H 0.701410000000000 0.785290000000000 19.0343600000000 H 1.69188000000000 2.24584000000000 18.7442500000000 H 5.997000000000000E-002 2.12757000000000 18.0416900000000 H 0.814350000000000 0.235140000000000 16.5871000000000 Sr 0.000000000000000E+000 0.000000000000000E+000 4.02000000000000 Sr 0.000000000000000E+000 0.000000000000000E+000 8.04000000000000 Sr 5.233000000000000E-002 1.835000000000000E-002 12.1578600000000 Sr 4.02000000000000 0.000000000000000E+000 4.02000000000000 Sr 4.02000000000000 0.000000000000000E+000 8.04000000000000 Sr 3.95578000000000 2.232000000000000E-002 12.0616200000000 Sr -4.02000000000000 0.000000000000000E+000 4.02000000000000 Sr -4.02000000000000 0.000000000000000E+000 8.04000000000000 Sr -3.99433000000000 -3.708000000000000E-002 12.1126000000000 Sr 0.000000000000000E+000 4.02000000000000 4.02000000000000 Sr 0.000000000000000E+000 4.02000000000000 8.04000000000000 Sr 5.010000000000000E-002 4.00623000000000 12.1469600000000 Sr 0.000000000000000E+000 -4.02000000000000 4.02000000000000 Sr 0.000000000000000E+000 -4.02000000000000 8.04000000000000 Sr 9.760000000000000E-003 -4.02050000000000 12.1595400000000 Sr 4.02000000000000 4.02000000000000 4.02000000000000 Sr 4.02000000000000 4.02000000000000 8.04000000000000 Sr 3.95837000000000 4.01507000000000 12.0960700000000 Sr 4.02000000000000 -4.02000000000000 4.02000000000000 Sr 4.02000000000000 -4.02000000000000 8.04000000000000 Sr 4.01419000000000 -4.01563000000000 12.1592900000000 Sr -4.02000000000000 4.02000000000000 4.02000000000000 Sr -4.02000000000000 4.02000000000000 8.04000000000000 Sr -3.99235000000000 4.05589000000000 12.1055200000000 Sr -4.02000000000000 -4.02000000000000 4.02000000000000 Sr -4.02000000000000 -4.02000000000000 8.04000000000000 Sr -4.01624000000000 -4.02130000000000 12.1712500000000 Ti 2.01000000000000 2.01000000000000 2.01000000000000 Ti 6.03000000000000 2.01000000000000 2.01000000000000 Ti -2.01000000000000 2.01000000000000 2.01000000000000 Ti 2.01000000000000 6.03000000000000 2.01000000000000 Ti 2.01000000000000 -2.01000000000000 2.01000000000000 Ti 6.03000000000000 6.03000000000000 2.01000000000000 Ti 6.03000000000000 -2.01000000000000 2.01000000000000 Ti -2.01000000000000 6.03000000000000 2.01000000000000 Ti -2.01000000000000 -2.01000000000000 2.01000000000000 Ti 2.01000000000000 2.01000000000000 6.03000000000000 Ti 2.01000000000000 2.01000000000000 10.0500000000000 Ti 1.88828000000000 2.03199000000000 14.1951100000000 Ti 6.03000000000000 2.01000000000000 6.03000000000000 Ti 6.03000000000000 2.01000000000000 10.0500000000000 Ti 6.14161000000000 2.01465000000000 13.9800900000000 Ti -2.01000000000000 2.01000000000000 6.03000000000000 Ti -2.01000000000000 2.01000000000000 10.0500000000000 Ti -2.01018000000000 2.01104000000000 13.9491300000000 Ti 2.01000000000000 6.03000000000000 6.03000000000000 Ti 2.01000000000000 6.03000000000000 10.0500000000000 Ti 2.01858000000000 6.03071000000000 13.9774900000000 Ti 2.01000000000000 -2.01000000000000 6.03000000000000 Ti 2.01000000000000 -2.01000000000000 10.0500000000000 Ti 2.01570000000000 -2.00499000000000 13.9771300000000 Ti 6.03000000000000 6.03000000000000 6.03000000000000 Ti 6.03000000000000 6.03000000000000 10.0500000000000 Ti 6.02279000000000 6.02523000000000 13.9690400000000 Ti 6.03000000000000 -2.01000000000000 6.03000000000000 Ti 6.03000000000000 -2.01000000000000 10.0500000000000 Ti 6.03277000000000 -2.00348000000000 13.9771000000000 Ti -2.01000000000000 6.03000000000000 6.03000000000000 Ti -2.01000000000000 6.03000000000000 10.0500000000000 Ti -2.00488000000000 6.02177000000000 13.9774900000000 Ti -2.01000000000000 -2.01000000000000 6.03000000000000 Ti -2.01000000000000 -2.01000000000000 10.0500000000000 Ti -2.00412000000000 -2.00805000000000 13.9766000000000 O 2.01000000000000 2.01000000000000 4.02000000000000 O 2.01000000000000 2.01000000000000 8.04000000000000 O 2.11760000000000 2.01148000000000 12.0864600000000 O 6.03000000000000 2.01000000000000 4.02000000000000 O 6.03000000000000 2.01000000000000 8.04000000000000 O 5.96755000000000 1.99089000000000 12.0726000000000 O -2.01000000000000 2.01000000000000 4.02000000000000 O -2.01000000000000 2.01000000000000 8.04000000000000 O -2.09911000000000 2.00889000000000 12.0360000000000 O 2.01000000000000 6.03000000000000 4.02000000000000 O 2.01000000000000 6.03000000000000 8.04000000000000 O 2.01834000000000 6.05343000000000 12.0479800000000 O 2.01000000000000 -2.01000000000000 4.02000000000000 O 2.01000000000000 -2.01000000000000 8.04000000000000 O 2.02511000000000 -2.03397000000000 12.0483600000000 O 6.03000000000000 6.03000000000000 4.02000000000000 O 6.03000000000000 6.03000000000000 8.04000000000000 O 6.04029000000000 6.02139000000000 12.0502700000000 O 6.03000000000000 -2.01000000000000 4.02000000000000 O 6.03000000000000 -2.01000000000000 8.04000000000000 O 6.03216000000000 -1.99055000000000 12.0550500000000 O -2.01000000000000 6.03000000000000 4.02000000000000 O -2.01000000000000 6.03000000000000 8.04000000000000 O -2.02740000000000 6.02676000000000 12.0543600000000 O -2.01000000000000 -2.01000000000000 4.02000000000000 O -2.01000000000000 -2.01000000000000 8.04000000000000 O -2.01964000000000 -2.00943000000000 12.0539500000000 O 0.000000000000000E+000 2.01000000000000 2.01000000000000 O 4.02000000000000 2.01000000000000 2.01000000000000 O -4.02000000000000 2.01000000000000 2.01000000000000 O 0.000000000000000E+000 6.03000000000000 2.01000000000000 O 0.000000000000000E+000 -2.01000000000000 2.01000000000000 O 4.02000000000000 6.03000000000000 2.01000000000000 O 4.02000000000000 -2.01000000000000 2.01000000000000 O -4.02000000000000 6.03000000000000 2.01000000000000 O -4.02000000000000 -2.01000000000000 2.01000000000000 O 0.000000000000000E+000 2.01000000000000 6.03000000000000 O 0.000000000000000E+000 2.01000000000000 10.0500000000000 O -5.492000000000000E-002 2.01243000000000 13.8734900000000 O 4.02000000000000 2.01000000000000 6.03000000000000 O 4.02000000000000 2.01000000000000 10.0500000000000 O 4.08859000000000 1.81941000000000 14.3407900000000 O -4.02000000000000 2.01000000000000 6.03000000000000 O -4.02000000000000 2.01000000000000 10.0500000000000 O -3.99989000000000 2.02309000000000 14.0590100000000 O 0.000000000000000E+000 6.03000000000000 6.03000000000000 O 0.000000000000000E+000 6.03000000000000 10.0500000000000 O 4.850000000000000E-003 6.02171000000000 14.0289700000000 O 0.000000000000000E+000 -2.01000000000000 6.03000000000000 O 0.000000000000000E+000 -2.01000000000000 10.0500000000000 O 6.500000000000000E-004 -2.01042000000000 14.0354200000000 O 4.02000000000000 6.03000000000000 6.03000000000000 O 4.02000000000000 6.03000000000000 10.0500000000000 O 4.02829000000000 6.04448000000000 14.0338400000000 O 4.02000000000000 -2.01000000000000 6.03000000000000 O 4.02000000000000 -2.01000000000000 10.0500000000000 O 4.03000000000000 -1.99204000000000 14.0652200000000 O -4.02000000000000 6.03000000000000 6.03000000000000 O -4.02000000000000 6.03000000000000 10.0500000000000 O -4.02959000000000 6.00552000000000 14.0448600000000 O -4.02000000000000 -2.01000000000000 6.03000000000000 O -4.02000000000000 -2.01000000000000 10.0500000000000 O -4.01591000000000 -2.01302000000000 14.0349400000000 O 2.01000000000000 0.000000000000000E+000 2.01000000000000 O 6.03000000000000 0.000000000000000E+000 2.01000000000000 O -2.01000000000000 0.000000000000000E+000 2.01000000000000 O 2.01000000000000 4.02000000000000 2.01000000000000 O 2.01000000000000 -4.02000000000000 2.01000000000000 O 6.03000000000000 4.02000000000000 2.01000000000000 O 6.03000000000000 -4.02000000000000 2.01000000000000 O -2.01000000000000 4.02000000000000 2.01000000000000 O -2.01000000000000 -4.02000000000000 2.01000000000000 O 2.01000000000000 0.000000000000000E+000 6.03000000000000 O 2.01000000000000 0.000000000000000E+000 10.0500000000000 O 2.01843000000000 -1.989000000000000E-002 13.9809000000000 O 6.03000000000000 0.000000000000000E+000 6.03000000000000 O 6.03000000000000 0.000000000000000E+000 10.0500000000000 O 6.05359000000000 8.090000000000000E-003 14.0940900000000 O -2.01000000000000 0.000000000000000E+000 6.03000000000000 O -2.01000000000000 0.000000000000000E+000 10.0500000000000 O -2.01328000000000 3.470000000000000E-003 14.0424000000000 O 2.01000000000000 4.02000000000000 6.03000000000000 O 2.01000000000000 4.02000000000000 10.0500000000000 O 2.05460000000000 4.03663000000000 13.9739800000000 O 2.01000000000000 -4.02000000000000 6.03000000000000 O 2.01000000000000 -4.02000000000000 10.0500000000000 O 2.01530000000000 -4.01792000000000 14.0459600000000 O 6.03000000000000 4.02000000000000 6.03000000000000 O 6.03000000000000 4.02000000000000 10.0500000000000 O 5.97738000000000 3.98668000000000 14.0280000000000 O 6.03000000000000 -4.02000000000000 6.03000000000000 O 6.03000000000000 -4.02000000000000 10.0500000000000 O 6.03557000000000 -4.02053000000000 14.0225000000000 O -2.01000000000000 4.02000000000000 6.03000000000000 O -2.01000000000000 4.02000000000000 10.0500000000000 O -2.00995000000000 4.01683000000000 14.0378700000000 O -2.01000000000000 -4.02000000000000 6.03000000000000 O -2.01000000000000 -4.02000000000000 10.0500000000000 O -2.01164000000000 -4.02657000000000 14.0389200000000 174 isopropanol on STO, CH3away, molecular E= -1145.55491091 eV C 0.443870000000000 0.224900000000000 16.9651900000000 C 1.00729000000000 1.62690000000000 17.1201500000000 C 1.42552000000000 1.97196000000000 18.5396400000000 O 2.16305000000000 1.82618000000000 16.2311300000000 H 2.80257000000000 1.09398000000000 16.3477200000000 H 0.287020000000000 2.36601000000000 16.7377300000000 H 1.85469000000000 2.98199000000000 18.5877800000000 H 0.555410000000000 1.92838000000000 19.2113000000000 H 2.17354000000000 1.25385000000000 18.9131200000000 H -0.451550000000000 0.109840000000000 17.5947600000000 H 1.17979000000000 -0.527340000000000 17.2985700000000 H 0.171800000000000 1.998000000000000E-002 15.9205100000000 Sr 0.000000000000000E+000 0.000000000000000E+000 4.02000000000000 Sr 0.000000000000000E+000 0.000000000000000E+000 8.04000000000000 Sr 2.206000000000000E-002 1.967000000000000E-002 12.1582000000000 Sr 4.02000000000000 0.000000000000000E+000 4.02000000000000 Sr 4.02000000000000 0.000000000000000E+000 8.04000000000000 Sr 3.99892000000000 2.024000000000000E-002 12.1638200000000 Sr -4.02000000000000 0.000000000000000E+000 4.02000000000000 Sr -4.02000000000000 0.000000000000000E+000 8.04000000000000 Sr -4.02151000000000 -2.150000000000000E-003 12.1473900000000 Sr 0.000000000000000E+000 4.02000000000000 4.02000000000000 Sr 0.000000000000000E+000 4.02000000000000 8.04000000000000 Sr 1.892000000000000E-002 4.00448000000000 12.1586500000000 Sr 0.000000000000000E+000 -4.02000000000000 4.02000000000000 Sr 0.000000000000000E+000 -4.02000000000000 8.04000000000000 Sr 1.710000000000000E-003 -4.02244000000000 12.1463100000000 Sr 4.02000000000000 4.02000000000000 4.02000000000000 Sr 4.02000000000000 4.02000000000000 8.04000000000000 Sr 4.00152000000000 4.00404000000000 12.1605500000000 Sr 4.02000000000000 -4.02000000000000 4.02000000000000 Sr 4.02000000000000 -4.02000000000000 8.04000000000000 Sr 4.01971000000000 -4.02304000000000 12.1457200000000 Sr -4.02000000000000 4.02000000000000 4.02000000000000 Sr -4.02000000000000 4.02000000000000 8.04000000000000 Sr -4.02189000000000 4.02282000000000 12.1482500000000 Sr -4.02000000000000 -4.02000000000000 4.02000000000000 Sr -4.02000000000000 -4.02000000000000 8.04000000000000 Sr -4.02084000000000 -4.02210000000000 12.1602100000000 Ti 2.01000000000000 2.01000000000000 2.01000000000000 Ti 6.03000000000000 2.01000000000000 2.01000000000000 Ti -2.01000000000000 2.01000000000000 2.01000000000000 Ti 2.01000000000000 6.03000000000000 2.01000000000000 Ti 2.01000000000000 -2.01000000000000 2.01000000000000 Ti 6.03000000000000 6.03000000000000 2.01000000000000 Ti 6.03000000000000 -2.01000000000000 2.01000000000000 Ti -2.01000000000000 6.03000000000000 2.01000000000000 Ti -2.01000000000000 -2.01000000000000 2.01000000000000 Ti 2.01000000000000 2.01000000000000 6.03000000000000 Ti 2.01000000000000 2.01000000000000 10.0500000000000 Ti 2.00934000000000 2.02402000000000 14.0380200000000 Ti 6.03000000000000 2.01000000000000 6.03000000000000 Ti 6.03000000000000 2.01000000000000 10.0500000000000 Ti 6.03438000000000 2.00948000000000 13.9733700000000 Ti -2.01000000000000 2.01000000000000 6.03000000000000 Ti -2.01000000000000 2.01000000000000 10.0500000000000 Ti -2.01669000000000 2.01088000000000 13.9735400000000 Ti 2.01000000000000 6.03000000000000 6.03000000000000 Ti 2.01000000000000 6.03000000000000 10.0500000000000 Ti 2.00974000000000 6.03453000000000 13.9749400000000 Ti 2.01000000000000 -2.01000000000000 6.03000000000000 Ti 2.01000000000000 -2.01000000000000 10.0500000000000 Ti 2.01210000000000 -2.01868000000000 13.9680400000000 Ti 6.03000000000000 6.03000000000000 6.03000000000000 Ti 6.03000000000000 6.03000000000000 10.0500000000000 Ti 6.02866000000000 6.02820000000000 13.9764000000000 Ti 6.03000000000000 -2.01000000000000 6.03000000000000 Ti 6.03000000000000 -2.01000000000000 10.0500000000000 Ti 6.02995000000000 -2.01068000000000 13.9776300000000 Ti -2.01000000000000 6.03000000000000 6.03000000000000 Ti -2.01000000000000 6.03000000000000 10.0500000000000 Ti -2.00890000000000 6.02874000000000 13.9768100000000 Ti -2.01000000000000 -2.01000000000000 6.03000000000000 Ti -2.01000000000000 -2.01000000000000 10.0500000000000 Ti -2.00911000000000 -2.01052000000000 13.9766500000000 O 2.01000000000000 2.01000000000000 4.02000000000000 O 2.01000000000000 2.01000000000000 8.04000000000000 O 2.00453000000000 2.01389000000000 12.0644000000000 O 6.03000000000000 2.01000000000000 4.02000000000000 O 6.03000000000000 2.01000000000000 8.04000000000000 O 6.04694000000000 2.00447000000000 12.0531100000000 O -2.01000000000000 2.01000000000000 4.02000000000000 O -2.01000000000000 2.01000000000000 8.04000000000000 O -2.01845000000000 2.00583000000000 12.0546900000000 O 2.01000000000000 6.03000000000000 4.02000000000000 O 2.01000000000000 6.03000000000000 8.04000000000000 O 2.00803000000000 6.05027000000000 12.0529000000000 O 2.01000000000000 -2.01000000000000 4.02000000000000 O 2.01000000000000 -2.01000000000000 8.04000000000000 O 2.00990000000000 -2.04344000000000 12.0499500000000 O 6.03000000000000 6.03000000000000 4.02000000000000 O 6.03000000000000 6.03000000000000 8.04000000000000 O 6.03406000000000 6.03245000000000 12.0552700000000 O 6.03000000000000 -2.01000000000000 4.02000000000000 O 6.03000000000000 -2.01000000000000 8.04000000000000 O 6.02961000000000 -2.00895000000000 12.0571800000000 O -2.01000000000000 6.03000000000000 4.02000000000000 O -2.01000000000000 6.03000000000000 8.04000000000000 O -2.01232000000000 6.02951000000000 12.0559500000000 O -2.01000000000000 -2.01000000000000 4.02000000000000 O -2.01000000000000 -2.01000000000000 8.04000000000000 O -2.00806000000000 -2.00620000000000 12.0568500000000 O 0.000000000000000E+000 2.01000000000000 2.01000000000000 O 4.02000000000000 2.01000000000000 2.01000000000000 O -4.02000000000000 2.01000000000000 2.01000000000000 O 0.000000000000000E+000 6.03000000000000 2.01000000000000 O 0.000000000000000E+000 -2.01000000000000 2.01000000000000 O 4.02000000000000 6.03000000000000 2.01000000000000 O 4.02000000000000 -2.01000000000000 2.01000000000000 O -4.02000000000000 6.03000000000000 2.01000000000000 O -4.02000000000000 -2.01000000000000 2.01000000000000 O 0.000000000000000E+000 2.01000000000000 6.03000000000000 O 0.000000000000000E+000 2.01000000000000 10.0500000000000 O -1.200000000000000E-002 2.00926000000000 14.0415200000000 O 4.02000000000000 2.01000000000000 6.03000000000000 O 4.02000000000000 2.01000000000000 10.0500000000000 O 4.03516000000000 1.99881000000000 14.0225400000000 O -4.02000000000000 2.01000000000000 6.03000000000000 O -4.02000000000000 2.01000000000000 10.0500000000000 O -4.01891000000000 2.00830000000000 14.0510800000000 O 0.000000000000000E+000 6.03000000000000 6.03000000000000 O 0.000000000000000E+000 6.03000000000000 10.0500000000000 O -1.720000000000000E-003 6.03033000000000 14.0496400000000 O 0.000000000000000E+000 -2.01000000000000 6.03000000000000 O 0.000000000000000E+000 -2.01000000000000 10.0500000000000 O 6.400000000000001E-004 -2.00601000000000 14.0594200000000 O 4.02000000000000 6.03000000000000 6.03000000000000 O 4.02000000000000 6.03000000000000 10.0500000000000 O 4.02087000000000 6.02984000000000 14.0438500000000 O 4.02000000000000 -2.01000000000000 6.03000000000000 O 4.02000000000000 -2.01000000000000 10.0500000000000 O 4.02166000000000 -2.01207000000000 14.0608500000000 O -4.02000000000000 6.03000000000000 6.03000000000000 O -4.02000000000000 6.03000000000000 10.0500000000000 O -4.01956000000000 6.02930000000000 14.0457200000000 O -4.02000000000000 -2.01000000000000 6.03000000000000 O -4.02000000000000 -2.01000000000000 10.0500000000000 O -4.01863000000000 -2.01013000000000 14.0432600000000 O 2.01000000000000 0.000000000000000E+000 2.01000000000000 O 6.03000000000000 0.000000000000000E+000 2.01000000000000 O -2.01000000000000 0.000000000000000E+000 2.01000000000000 O 2.01000000000000 4.02000000000000 2.01000000000000 O 2.01000000000000 -4.02000000000000 2.01000000000000 O 6.03000000000000 4.02000000000000 2.01000000000000 O 6.03000000000000 -4.02000000000000 2.01000000000000 O -2.01000000000000 4.02000000000000 2.01000000000000 O -2.01000000000000 -4.02000000000000 2.01000000000000 O 2.01000000000000 0.000000000000000E+000 6.03000000000000 O 2.01000000000000 0.000000000000000E+000 10.0500000000000 O 2.01821000000000 -2.229000000000000E-002 13.9918800000000 O 6.03000000000000 0.000000000000000E+000 6.03000000000000 O 6.03000000000000 0.000000000000000E+000 10.0500000000000 O 6.03157000000000 -1.910000000000000E-003 14.0610100000000 O -2.01000000000000 0.000000000000000E+000 6.03000000000000 O -2.01000000000000 0.000000000000000E+000 10.0500000000000 O -2.00487000000000 1.900000000000000E-004 14.0644800000000 O 2.01000000000000 4.02000000000000 6.03000000000000 O 2.01000000000000 4.02000000000000 10.0500000000000 O 2.00582000000000 4.03525000000000 14.0089100000000 O 2.01000000000000 -4.02000000000000 6.03000000000000 O 2.01000000000000 -4.02000000000000 10.0500000000000 O 2.00911000000000 -4.02249000000000 14.0573500000000 O 6.03000000000000 4.02000000000000 6.03000000000000 O 6.03000000000000 4.02000000000000 10.0500000000000 O 6.03100000000000 4.01868000000000 14.0432900000000 O 6.03000000000000 -4.02000000000000 6.03000000000000 O 6.03000000000000 -4.02000000000000 10.0500000000000 O 6.03211000000000 -4.02081000000000 14.0448000000000 O -2.01000000000000 4.02000000000000 6.03000000000000 O -2.01000000000000 4.02000000000000 10.0500000000000 O -2.01001000000000 4.01891000000000 14.0527000000000 O -2.01000000000000 -4.02000000000000 6.03000000000000 O -2.01000000000000 -4.02000000000000 10.0500000000000 O -2.00951000000000 -4.01978000000000 14.0430500000000 174 isopropanol on STO, CH3away, TSdeprot E= -1145.27111246 eV 874.816328i cm-1 C 2.58407000000000 1.87199000000000 18.4817100000000 C 1.82719000000000 1.39978000000000 17.2484900000000 C 1.71606000000000 -0.120660000000000 17.1613900000000 O 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O -2.01000000000000 -2.01000000000000 8.04000000000000 O -2.01817000000000 -2.00376000000000 12.0539700000000 O 0.000000000000000E+000 2.01000000000000 2.01000000000000 O 4.02000000000000 2.01000000000000 2.01000000000000 O -4.02000000000000 2.01000000000000 2.01000000000000 O 0.000000000000000E+000 6.03000000000000 2.01000000000000 O 0.000000000000000E+000 -2.01000000000000 2.01000000000000 O 4.02000000000000 6.03000000000000 2.01000000000000 O 4.02000000000000 -2.01000000000000 2.01000000000000 O -4.02000000000000 6.03000000000000 2.01000000000000 O -4.02000000000000 -2.01000000000000 2.01000000000000 O 0.000000000000000E+000 2.01000000000000 6.03000000000000 O 0.000000000000000E+000 2.01001000000000 10.0500000000000 O -5.858000000000000E-002 2.01083000000000 13.9116300000000 O 4.02000000000000 2.01000000000000 6.03000000000000 O 4.02000000000000 2.00999000000000 10.0500000000000 O 4.08819000000000 1.91657000000000 14.2599800000000 O -4.02000000000000 2.01000000000000 6.03000000000000 O -4.02000000000000 2.00999000000000 10.0500000000000 O -3.99240000000000 2.01639000000000 14.0526100000000 O 0.000000000000000E+000 6.03000000000000 6.03000000000000 O 0.000000000000000E+000 6.03002000000000 10.0500000000000 O -7.800000000000000E-004 6.03144000000000 14.0319500000000 O 0.000000000000000E+000 -2.01000000000000 6.03000000000000 O 0.000000000000000E+000 -2.01001000000000 10.0500000000000 O 6.900000000000000E-004 -2.00692000000000 14.0424600000000 O 4.02000000000000 6.03000000000000 6.03000000000000 O 4.02000000000000 6.02998000000000 10.0500000000000 O 4.02912000000000 6.02498000000000 14.0348700000000 O 4.02000000000000 -2.01000000000000 6.03000000000000 O 4.02000000000000 -2.00999000000000 10.0500000000000 O 4.02826000000000 -1.98936000000000 14.0607700000000 O -4.02000000000000 6.03000000000000 6.03000000000000 O -4.02000000000000 6.03000000000000 10.0500000000000 O -4.02318000000000 6.02214000000000 14.0456500000000 O -4.02000000000000 -2.01000000000000 6.03000000000000 O -4.02000000000000 -2.00999000000000 10.0500000000000 O -4.01701000000000 -2.01160000000000 14.0377200000000 O 2.01000000000000 0.000000000000000E+000 2.01000000000000 O 6.03000000000000 0.000000000000000E+000 2.01000000000000 O -2.01000000000000 0.000000000000000E+000 2.01000000000000 O 2.01000000000000 4.02000000000000 2.01000000000000 O 2.01000000000000 -4.02000000000000 2.01000000000000 O 6.03000000000000 4.02000000000000 2.01000000000000 O 6.03000000000000 -4.02000000000000 2.01000000000000 O -2.01000000000000 4.02000000000000 2.01000000000000 O -2.01000000000000 -4.02000000000000 2.01000000000000 O 2.01000000000000 0.000000000000000E+000 6.03000000000000 O 2.01000000000000 0.000000000000000E+000 10.0500000000000 O 2.00947000000000 -1.607000000000000E-002 13.8870700000000 O 6.03000000000000 0.000000000000000E+000 6.03000000000000 O 6.03001000000000 0.000000000000000E+000 10.0500000000000 O 6.05525000000000 1.623000000000000E-002 14.0916300000000 O -2.01000000000000 0.000000000000000E+000 6.03000000000000 O -2.00999000000000 0.000000000000000E+000 10.0500000000000 O -2.01380000000000 2.760000000000000E-003 14.0455900000000 O 2.01000000000000 4.02000000000000 6.03000000000000 O 2.01001000000000 4.02000000000000 10.0500000000000 O 2.01581000000000 4.04281000000000 13.9663700000000 O 2.01000000000000 -4.02000000000000 6.03000000000000 O 2.01001000000000 -4.02000000000000 10.0500000000000 O 2.01852000000000 -4.01963000000000 14.0584100000000 O 6.03000000000000 4.02000000000000 6.03000000000000 O 6.03000000000000 4.02000000000000 10.0500000000000 O 6.02356000000000 3.99671000000000 14.0301600000000 O 6.03000000000000 -4.02000000000000 6.03000000000000 O 6.02999000000000 -4.02000000000000 10.0500000000000 O 6.03060000000000 -4.01810000000000 14.0284800000000 O -2.01000000000000 4.02000000000000 6.03000000000000 O -2.01001000000000 4.02000000000000 10.0500000000000 O -2.01216000000000 4.01761000000000 14.0374200000000 O -2.01000000000000 -4.02000000000000 6.03000000000000 O -2.01001000000000 -4.02000000000000 10.0500000000000 O -2.01014000000000 -4.02110000000000 14.0366500000000 174 isopropanol on STO, CH3away, brokenHbond E= -1145.78693546 eV C 0.748240000000000 1.67739000000000 17.0067200000000 C 0.487840000000000 0.170040000000000 17.0446600000000 C 1.11914000000000 2.23518000000000 18.3799800000000 O 1.78695000000000 1.98533000000000 16.1033200000000 H 4.04356000000000 0.921910000000000 14.8027800000000 H -0.186030000000000 2.18239000000000 16.6649300000000 H 1.31155000000000 3.31543000000000 18.3133000000000 H 0.314340000000000 2.06328000000000 19.1114000000000 H 2.03552000000000 1.74589000000000 18.7455700000000 H -0.296200000000000 -7.853000000000000E-002 17.7775000000000 H 0.174560000000000 -0.190930000000000 16.0542000000000 H 1.41209000000000 -0.356250000000000 17.3347000000000 Sr 0.000000000000000E+000 0.000000000000000E+000 4.02000000000000 Sr 0.000000000000000E+000 0.000000000000000E+000 8.04000000000000 Sr 5.356000000000000E-002 1.904000000000000E-002 12.1571700000000 Sr 4.02000000000000 0.000000000000000E+000 4.02000000000000 Sr 4.02000000000000 0.000000000000000E+000 8.04000000000000 Sr 3.95578000000000 1.844000000000000E-002 12.0584700000000 Sr -4.02000000000000 0.000000000000000E+000 4.02000000000000 Sr -4.02000000000000 0.000000000000000E+000 8.04000000000000 Sr -3.99461000000000 -3.818000000000000E-002 12.1165800000000 Sr 0.000000000000000E+000 4.02000000000000 4.02000000000000 Sr 0.000000000000000E+000 4.02000000000000 8.04000000000000 Sr 5.167000000000000E-002 4.00571000000000 12.1482400000000 Sr 0.000000000000000E+000 -4.02000000000000 4.02000000000000 Sr 0.000000000000000E+000 -4.02000000000000 8.04000000000000 Sr 1.431000000000000E-002 -4.01918000000000 12.1584000000000 Sr 4.02000000000000 4.02000000000000 4.02000000000000 Sr 4.02000000000000 4.02000000000000 8.04000000000000 Sr 3.96022000000000 4.02050000000000 12.0864300000000 Sr 4.02000000000000 -4.02000000000000 4.02000000000000 Sr 4.02000000000000 -4.02000000000000 8.04000000000000 Sr 4.01238000000000 -4.01489000000000 12.1574600000000 Sr -4.02000000000000 4.02000000000000 4.02000000000000 Sr -4.02000000000000 4.02000000000000 8.04000000000000 Sr -3.99231000000000 4.05632000000000 12.1096400000000 Sr -4.02000000000000 -4.02000000000000 4.02000000000000 Sr -4.02000000000000 -4.02000000000000 8.04000000000000 Sr -4.01562000000000 -4.02169000000000 12.1698800000000 Ti 2.01000000000000 2.01000000000000 2.01000000000000 Ti 6.03000000000000 2.01000000000000 2.01000000000000 Ti -2.01000000000000 2.01000000000000 2.01000000000000 Ti 2.01000000000000 6.03000000000000 2.01000000000000 Ti 2.01000000000000 -2.01000000000000 2.01000000000000 Ti 6.03000000000000 6.03000000000000 2.01000000000000 Ti 6.03000000000000 -2.01000000000000 2.01000000000000 Ti -2.01000000000000 6.03000000000000 2.01000000000000 Ti -2.01000000000000 -2.01000000000000 2.01000000000000 Ti 2.01000000000000 2.01000000000000 6.03000000000000 Ti 2.01000000000000 2.01000000000000 10.0500000000000 Ti 1.89587000000000 2.03173000000000 14.1919400000000 Ti 6.03000000000000 2.01000000000000 6.03000000000000 Ti 6.03000000000000 2.01000000000000 10.0500000000000 Ti 6.13392000000000 2.01385000000000 13.9841700000000 Ti -2.01000000000000 2.01000000000000 6.03000000000000 Ti -2.01000000000000 2.01000000000000 10.0500000000000 Ti -2.01103000000000 2.01126000000000 13.9532800000000 Ti 2.01000000000000 6.03000000000000 6.03000000000000 Ti 2.01000000000000 6.03000000000000 10.0500000000000 Ti 2.02035000000000 6.03164000000000 13.9744800000000 Ti 2.01000000000000 -2.01000000000000 6.03000000000000 Ti 2.01000000000000 -2.01000000000000 10.0500000000000 Ti 2.01960000000000 -2.00401000000000 13.9749100000000 Ti 6.03000000000000 6.03000000000000 6.03000000000000 Ti 6.03000000000000 6.03000000000000 10.0500000000000 Ti 6.02262000000000 6.02497000000000 13.9691900000000 Ti 6.03000000000000 -2.01000000000000 6.03000000000000 Ti 6.03000000000000 -2.01000000000000 10.0500000000000 Ti 6.03351000000000 -2.00554000000000 13.9754700000000 Ti -2.01000000000000 6.03000000000000 6.03000000000000 Ti -2.01000000000000 6.03000000000000 10.0500000000000 Ti -2.00384000000000 6.02176000000000 13.9780700000000 Ti -2.01000000000000 -2.01000000000000 6.03000000000000 Ti -2.01000000000000 -2.01000000000000 10.0500000000000 Ti -2.00317000000000 -2.00886000000000 13.9761800000000 O 2.01000000000000 2.01000000000000 4.02000000000000 O 2.01000000000000 2.01000000000000 8.04000000000000 O 2.11751000000000 2.01269000000000 12.0847300000000 O 6.03000000000000 2.01000000000000 4.02000000000000 O 6.03000000000000 2.01000000000000 8.04000000000000 O 5.94813000000000 1.99238000000000 12.0765500000000 O -2.01000000000000 2.01000000000000 4.02000000000000 O -2.01000000000000 2.01000000000000 8.04000000000000 O -2.08870000000000 2.01001000000000 12.0388200000000 O 2.01000000000000 6.03000000000000 4.02000000000000 O 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2.01000000000000 2.01000000000000 O -4.02000000000000 2.01000000000000 2.01000000000000 O 0.000000000000000E+000 6.03000000000000 2.01000000000000 O 0.000000000000000E+000 -2.01000000000000 2.01000000000000 O 4.02000000000000 6.03000000000000 2.01000000000000 O 4.02000000000000 -2.01000000000000 2.01000000000000 O -4.02000000000000 6.03000000000000 2.01000000000000 O -4.02000000000000 -2.01000000000000 2.01000000000000 O 0.000000000000000E+000 2.01000000000000 6.03000000000000 O 0.000000000000000E+000 2.01000000000000 10.0500000000000 O -4.834000000000000E-002 2.01598000000000 13.8927100000000 O 4.02000000000000 2.01000000000000 6.03000000000000 O 4.02000000000000 2.01000000000000 10.0500000000000 O 4.07932000000000 1.81709000000000 14.3969500000000 O -4.02000000000000 2.01000000000000 6.03000000000000 O -4.02000000000000 2.01000000000000 10.0500000000000 O -4.00423000000000 2.02179000000000 14.0494000000000 O 0.000000000000000E+000 6.03000000000000 6.03000000000000 O 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2.01000000000000 O 6.03000000000000 0.000000000000000E+000 2.01000000000000 O -2.01000000000000 0.000000000000000E+000 2.01000000000000 O 2.01000000000000 4.02000000000000 2.01000000000000 O 2.01000000000000 -4.02000000000000 2.01000000000000 O 6.03000000000000 4.02000000000000 2.01000000000000 O 6.03000000000000 -4.02000000000000 2.01000000000000 O -2.01000000000000 4.02000000000000 2.01000000000000 O -2.01000000000000 -4.02000000000000 2.01000000000000 O 2.01000000000000 0.000000000000000E+000 6.03000000000000 O 2.01000000000000 0.000000000000000E+000 10.0500000000000 O 2.03040000000000 -2.475000000000000E-002 13.9555900000000 O 6.03000000000000 0.000000000000000E+000 6.03000000000000 O 6.02999000000000 0.000000000000000E+000 10.0500000000000 O 6.04989000000000 8.290000000000000E-003 14.0879700000000 O -2.01000000000000 0.000000000000000E+000 6.03000000000000 O -2.01000000000000 0.000000000000000E+000 10.0500000000000 O -2.01090000000000 5.030000000000000E-003 14.0440000000000 O 2.01000000000000 4.02000000000000 6.03000000000000 O 2.01000000000000 4.02000000000000 10.0500000000000 O 2.06240000000000 4.04027000000000 13.9494800000000 O 2.01000000000000 -4.02000000000000 6.03000000000000 O 2.00999000000000 -4.02000000000000 10.0500000000000 O 2.01298000000000 -4.01802000000000 14.0504400000000 O 6.03000000000000 4.02000000000000 6.03000000000000 O 6.03001000000000 4.02000000000000 10.0500000000000 O 5.97326000000000 3.98524000000000 14.0305500000000 O 6.03000000000000 -4.02000000000000 6.03000000000000 O 6.03000000000000 -4.02000000000000 10.0500000000000 O 6.04071000000000 -4.02182000000000 14.0212600000000 O -2.01000000000000 4.02000000000000 6.03000000000000 O -2.01000000000000 4.02000000000000 10.0500000000000 O -2.01053000000000 4.01503000000000 14.0434600000000 O -2.01000000000000 -4.02000000000000 6.03000000000000 O -2.01000000000000 -4.02000000000000 10.0500000000000 O -2.01052000000000 -4.02678000000000 14.0386200000000 174 isopropanol on STO, Haway, molecular E= -1145.52528756 eV C 1.67254000000000 1.30999000000000 17.3705100000000 C 0.349820000000000 2.03913000000000 17.5113400000000 C 1.50742000000000 -0.192910000000000 17.1936000000000 O 2.36454000000000 1.91688000000000 16.2286100000000 H 3.29291000000000 1.60464000000000 16.1479200000000 H 2.30904000000000 1.51908000000000 18.2484400000000 H 2.47980000000000 -0.680200000000000 17.0191800000000 H 1.07045000000000 -0.625350000000000 18.1065500000000 H 0.842020000000000 -0.407260000000000 16.3435800000000 H -0.199630000000000 1.65509000000000 18.3823100000000 H -0.253730000000000 1.87730000000000 16.6061700000000 H 0.504120000000000 3.11942000000000 17.6346700000000 Sr 0.000000000000000E+000 0.000000000000000E+000 4.02000000000000 Sr 0.000000000000000E+000 0.000000000000000E+000 8.04000000000000 Sr 1.791000000000000E-002 1.372000000000000E-002 12.1595500000000 Sr 4.02000000000000 0.000000000000000E+000 4.02000000000000 Sr 4.02000000000000 0.000000000000000E+000 8.04000000000000 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6.03000000000000 2.01000000000000 10.0500000000000 Ti 6.03636000000000 2.00944000000000 13.9750100000000 Ti -2.01000000000000 2.01000000000000 6.03000000000000 Ti -2.01000000000000 2.01000000000000 10.0500000000000 Ti -2.02188000000000 2.00998000000000 13.9727000000000 Ti 2.01000000000000 6.03000000000000 6.03000000000000 Ti 2.01000000000000 6.03000000000000 10.0500000000000 Ti 2.00799000000000 6.03243000000000 13.9747000000000 Ti 2.01000000000000 -2.01000000000000 6.03000000000000 Ti 2.01000000000000 -2.01000000000000 10.0500000000000 Ti 2.00998000000000 -2.01761000000000 13.9684400000000 Ti 6.03000000000000 6.03000000000000 6.03000000000000 Ti 6.03000000000000 6.03000000000000 10.0500000000000 Ti 6.02684000000000 6.02874000000000 13.9762100000000 Ti 6.03000000000000 -2.01000000000000 6.03000000000000 Ti 6.03000000000000 -2.01000000000000 10.0500000000000 Ti 6.02858000000000 -2.01085000000000 13.9784000000000 Ti -2.01000000000000 6.03000000000000 6.03000000000000 Ti -2.01000000000000 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O 2.01000000000000 -4.02000000000000 10.0500000000000 O 2.00932000000000 -4.02234000000000 14.0601900000000 O 6.03000000000000 4.02000000000000 6.03000000000000 O 6.03000000000000 4.02000000000000 10.0500000000000 O 6.03106000000000 4.01874000000000 14.0438600000000 O 6.03000000000000 -4.02000000000000 6.03000000000000 O 6.03000000000000 -4.02000000000000 10.0500000000000 O 6.02814000000000 -4.02021000000000 14.0460300000000 O -2.01000000000000 4.02000000000000 6.03000000000000 O -2.01000000000000 4.02000000000000 10.0500000000000 O -2.01161000000000 4.01741000000000 14.0486600000000 O -2.01000000000000 -4.02000000000000 6.03000000000000 O -2.01000000000000 -4.02000000000000 10.0500000000000 O -2.01059000000000 -4.01992000000000 14.0434400000000 174 isopropanol on STO, Haway, TSdeprot E= -1145.27996588 eV 1008.855193i cm-1 C 1.69269000000000 1.26344000000000 17.2508700000000 C 0.252840000000000 1.77401000000000 17.3936300000000 C 1.70496000000000 -0.261330000000000 17.1527100000000 O 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10.0500000000000 Ti -2.03129000000000 2.01110000000000 13.9629500000000 Ti 2.01000000000000 6.03000000000000 6.03000000000000 Ti 2.01000000000000 6.03000000000000 10.0500000000000 Ti 2.01065000000000 6.03161000000000 13.9765800000000 Ti 2.01000000000000 -2.01000000000000 6.03000000000000 Ti 2.01000000000000 -2.01000000000000 10.0500000000000 Ti 2.01181000000000 -2.01430000000000 13.9695300000000 Ti 6.03000000000000 6.03000000000000 6.03000000000000 Ti 6.03000000000000 6.03000000000000 10.0500000000000 Ti 6.02803000000000 6.02591000000000 13.9748600000000 Ti 6.03000000000000 -2.01000000000000 6.03000000000000 Ti 6.03000000000000 -2.01000000000000 10.0500000000000 Ti 6.03091000000000 -2.00681000000000 13.9772600000000 Ti -2.01000000000000 6.03000000000000 6.03000000000000 Ti -2.01000000000000 6.03000000000000 10.0500000000000 Ti -2.00793000000000 6.02915000000000 13.9778500000000 Ti -2.01000000000000 -2.01000000000000 6.03000000000000 Ti -2.01000000000000 -2.01000000000000 10.0500000000000 Ti -2.00741000000000 -2.01008000000000 13.9802800000000 O 2.01000000000000 2.01000000000000 4.02000000000000 O 2.01000000000000 2.01000000000000 8.04000000000000 O 2.08702000000000 2.02935000000000 12.0805200000000 O 6.03000000000000 2.01000000000000 4.02000000000000 O 6.03000000000000 2.01000000000000 8.04000000000000 O 5.96018000000000 2.00388000000000 12.0807200000000 O -2.01000000000000 2.01000000000000 4.02000000000000 O -2.01000000000000 2.01000000000000 8.04000000000000 O -2.04335000000000 2.00566000000000 12.0474300000000 O 2.01000000000000 6.03000000000000 4.02000000000000 O 2.01000000000000 6.03000000000000 8.04000000000000 O 2.01020000000000 6.06072000000000 12.0504100000000 O 2.01000000000000 -2.01000000000000 4.02000000000000 O 2.01000000000000 -2.01000000000000 8.04000000000000 O 2.01035000000000 -2.06953000000000 12.0466100000000 O 6.03000000000000 6.03000000000000 4.02000000000000 O 6.03000000000000 6.03000000000000 8.04000000000000 O 6.03996000000000 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2.01000000000000 2.01000000000000 Ti 2.01000000000000 6.03000000000000 2.01000000000000 Ti 2.01000000000000 -2.01000000000000 2.01000000000000 Ti 6.03000000000000 6.03000000000000 2.01000000000000 Ti 6.03000000000000 -2.01000000000000 2.01000000000000 Ti -2.01000000000000 6.03000000000000 2.01000000000000 Ti -2.01000000000000 -2.01000000000000 2.01000000000000 Ti 2.01000000000000 2.01000000000000 6.03000000000000 Ti 2.01000000000000 2.01000000000000 10.0500000000000 Ti 1.87859000000000 2.00819000000000 14.1298900000000 Ti 6.03000000000000 2.01000000000000 6.03000000000000 Ti 6.03000000000000 2.01000000000000 10.0500000000000 Ti 6.14445000000000 2.01001000000000 13.9716200000000 Ti -2.01000000000000 2.01000000000000 6.03000000000000 Ti -2.01000000000000 2.01000000000000 10.0500000000000 Ti -2.01539000000000 2.01135000000000 13.9524900000000 Ti 2.01000000000000 6.03000000000000 6.03000000000000 Ti 2.01000000000000 6.03000000000000 10.0500000000000 Ti 2.01268000000000 6.02761000000000 13.9785600000000 Ti 2.01000000000000 -2.01000000000000 6.03000000000000 Ti 2.01000000000000 -2.01000000000000 10.0500000000000 Ti 2.01352000000000 -2.01045000000000 13.9714000000000 Ti 6.03000000000000 6.03000000000000 6.03000000000000 Ti 6.03000000000000 6.03000000000000 10.0500000000000 Ti 6.02929000000000 6.02570000000000 13.9721200000000 Ti 6.03000000000000 -2.01000000000000 6.03000000000000 Ti 6.03000000000000 -2.01000000000000 10.0500000000000 Ti 6.03271000000000 -2.00571000000000 13.9750500000000 Ti -2.01000000000000 6.03000000000000 6.03000000000000 Ti -2.01000000000000 6.03000000000000 10.0500000000000 Ti -2.00459000000000 6.02842000000000 13.9781100000000 Ti -2.01000000000000 -2.01000000000000 6.03000000000000 Ti -2.01000000000000 -2.01000000000000 10.0500000000000 Ti -2.00390000000000 -2.00952000000000 13.9809100000000 O 2.01000000000000 2.01000000000000 4.02000000000000 O 2.01000000000000 2.01000000000000 8.04000000000000 O 2.11969000000000 2.03391000000000 12.0841000000000 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2.01000000000000 2.01000000000000 Ti 6.03000000000000 2.01000000000000 2.01000000000000 Ti -2.01000000000000 2.01000000000000 2.01000000000000 Ti 2.01000000000000 6.03000000000000 2.01000000000000 Ti 2.01000000000000 -2.01000000000000 2.01000000000000 Ti 6.03000000000000 6.03000000000000 2.01000000000000 Ti 6.03000000000000 -2.01000000000000 2.01000000000000 Ti -2.01000000000000 6.03000000000000 2.01000000000000 Ti -2.01000000000000 -2.01000000000000 2.01000000000000 Ti 2.01000000000000 2.01000000000000 6.03000000000000 Ti 2.01000000000000 2.01000000000000 10.0500000000000 Ti 1.87812000000000 2.00571000000000 14.1278300000000 Ti 6.03000000000000 2.01000000000000 6.03000000000000 Ti 6.03000000000000 2.01000000000000 10.0500000000000 Ti 6.15476000000000 2.01461000000000 13.9642000000000 Ti -2.01000000000000 2.01000000000000 6.03000000000000 Ti -2.01000000000000 2.01000000000000 10.0500000000000 Ti -2.01274000000000 2.00885000000000 13.9523200000000 Ti 2.01000000000000 6.03000000000000 6.03000000000000 Ti 2.01000000000000 6.03000000000000 10.0500000000000 Ti 2.01262000000000 6.02521000000000 13.9768200000000 Ti 2.01000000000000 -2.01000000000000 6.03000000000000 Ti 2.01000000000000 -2.01000000000000 10.0500000000000 Ti 2.01267000000000 -2.01484000000000 13.9724600000000 Ti 6.03000000000000 6.03000000000000 6.03000000000000 Ti 6.03000000000000 6.03000000000000 10.0500000000000 Ti 6.03572000000000 6.02739000000000 13.9751300000000 Ti 6.03000000000000 -2.01000000000000 6.03000000000000 Ti 6.03000000000000 -2.01000000000000 10.0500000000000 Ti 6.03306000000000 -2.00639000000000 13.9712200000000 Ti -2.01000000000000 6.03000000000000 6.03000000000000 Ti -2.01000000000000 6.03000000000000 10.0500000000000 Ti -2.00332000000000 6.02967000000000 13.9784100000000 Ti -2.01000000000000 -2.01000000000000 6.03000000000000 Ti -2.01000000000000 -2.01000000000000 10.0500000000000 Ti -2.00412000000000 -2.00868000000000 13.9803600000000 O 2.01000000000000 2.01000000000000 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