adf:tio2-molecule
73 C 2.71274977 2.05425269 5.15593661 C 1.69795838 1.42346311 5.89739173 H -1.06545116 2.67431321 4.14498868 H 0.78515173 3.78680140 2.83911305 H 3.20212059 3.39666242 3.48505620 H 3.78131123 1.88662663 5.42916159 H 1.95432242 0.75257913 6.74437141 C -0.79705337 1.00746836 6.28726106 C -2.11359833 0.90563539 5.53809146 C -2.11538426 0.39432235 4.20066776 C -3.34114521 0.28735191 3.51699475 C -4.55233636 0.68314153 4.14650209 C -4.54081914 1.19689652 5.47084970 C -3.32718424 1.32190794 6.17347110 H -1.16375590 0.08668561 3.71387643 H -3.36054275 -0.10904673 2.47500208 H -5.51647820 0.59326506 3.59758874 H -5.49642731 1.50406378 5.95754956 H -3.31015899 1.71687775 7.21329789 C -0.60348984 0.61717744 7.60340381 C -1.64365537 -0.07845310 8.36596810 C -1.55790840 -0.03470196 9.81813191 C -2.58905785 -0.57512720 10.57261197 C -3.71850376 -1.18142198 9.92413105 C -3.75584001 -1.32403759 8.49619375 C -2.72787833 -0.80456514 7.72479363 H -0.69155805 0.45286200 10.31635012 H -2.53879089 -0.51963895 11.68363061 H 0.35264904 0.86940966 8.10572755 H -4.59713156 -1.86296713 7.99407646 H -2.74455061 -0.93326608 6.62092408 N -4.77678605 -1.65916652 10.69841351 C -6.77988061 -2.57514303 11.73594206 C -6.04220678 -2.23623957 10.54810007 C -10.01906625 -3.82831050 10.08045012 H -5.49568698 0.50320986 12.01750415 H -3.88009672 0.54826508 12.82865902 C 0.32942155 1.65018006 5.52844507 C -5.95879409 -2.23734584 13.01018238 C -4.69023339 -1.51612711 12.46334565 C -0.00292916 2.50134918 4.42083047 C -6.60641240 -2.49300799 9.25667356 C 2.38946629 2.90129417 4.06097940 C 1.03198846 3.11943688 3.69848260 H -5.71662513 -3.14854112 13.61911058 C -8.05930845 -3.13650017 11.69219492 H -3.71494348 -1.95467698 12.77677333 C -8.64160026 -3.32571559 10.38882583 C -7.88567357 -3.04021852 9.18872899 H -8.34182841 -3.23437645 8.19331797 H -6.05444130 -2.24776621 8.31519568 H -8.57845842 -3.43815456 12.62597167 C -11.11518058 -3.74387959 10.89335104 C -12.49223752 -4.22118061 10.56554014 N -13.40247996 -3.97323823 11.65841719 C -13.05565362 -3.33856194 12.85046536 S -11.04919205 -2.94770237 12.59326807 O -12.87475071 -4.79889778 9.42158966 S -13.81122435 -2.93381605 14.14718570 H -10.18501016 -4.28666194 9.07711243 C -14.94180308 -4.43185374 11.37185567 H -7.15020304 -1.56371607 14.82145525 C -15.34726301 -5.22555673 12.59961530 H -14.91775001 -5.01623738 10.41635663 H -7.53082530 -0.66665448 13.30470670 C -6.69792773 -1.13704851 13.88884448 C -4.85415154 -0.00726832 12.78545598 C -5.57210553 -0.09608996 14.19186511 H -4.87193699 -0.46703178 14.98606364 H -5.97491469 0.89169158 14.53786762 O -16.82404213 -5.50212659 12.42087237 H -15.53756181 -3.49607268 11.23130968 O -14.58985142 -5.61997285 13.58999996 VEC1 100.00000000 0.00000000 0.00000000 VEC2 0.00000000 100.00000000 0.00000000 VEC3 0.00000000 0.00000000 100.00000000
adf/tio2-molecule.txt · 最后更改: 2019/12/10 17:11 由 liu.jun