./POSCAR output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
running
No title
1.0
30.00000000 0.00000000 0.00000000
0.00000000 20.00000000 0.00000000
0.00000000 0.00000000 15.00000000
C Si O N H
6 10 8 6 42
Direct
0.37066034 0.58214346 0.41147322 # 1 C1
0.36739269 0.47010620 0.55670753 # 2 C2
0.45761489 0.50435908 0.39250365 # 3 C3
0.62264729 0.61232589 0.35154083 # 4 C4
0.58778034 0.51695802 0.50427942 # 5 C5
0.63204454 0.71671551 0.50594921 # 6 C6
0.34822018 0.55536612 0.52209767 # 7 Si1
0.43204055 0.58933950 0.40717518 # 8 Si2
0.24288768 0.55818935 0.55634644 # 9 Si3
0.20127501 0.47170742 0.69778272 # 10 Si4
0.22421247 0.41228973 0.51510423 # 11 Si5
0.57985077 0.55054546 0.38976191 # 12 Si6
0.61599751 0.70094843 0.38748143 # 13 Si7
0.57012454 0.42492666 0.25041926 # 14 Si8
0.53896931 0.28976364 0.31576645 # 15 Si9
0.63701645 0.32054701 0.31759985 # 16 Si10
0.36160856 0.61201892 0.59822981 # 17 O1
0.29329037 0.55303928 0.51536392 # 18 O2
0.44614569 0.62321347 0.50593992 # 19 O3
0.44402724 0.64109974 0.32378440 # 20 O4
0.53358568 0.59505978 0.38543749 # 21 O5
0.57616845 0.48702126 0.32110137 # 22 O6
0.56133163 0.71753154 0.37641098 # 23 O7
0.64253343 0.75121030 0.31727318 # 24 O8
0.22348818 0.47988565 0.59027561 # 25 N1
0.21813621 0.43321193 0.40455106 # 26 N2
0.15085380 0.51069393 0.71815167 # 27 N3
0.58249546 0.34677929 0.29355749 # 28 N4
0.67810877 0.36648285 0.26624036 # 29 N5
0.51522141 0.24635563 0.22871542 # 30 N6
0.36072445 0.54650932 0.35914243 # 31 H1
0.35562199 0.63063665 0.39433901 # 32 H2
0.39154256 0.62993996 0.58788996 # 33 H3
0.35884097 0.43146942 0.50727068 # 34 H4
0.35163439 0.45613849 0.62031364 # 35 H5
0.40371272 0.46897373 0.56701230 # 36 H6
0.49395483 0.50769802 0.39044299 # 37 H7
0.44659054 0.48081431 0.33010281 # 38 H8
0.44838576 0.46993632 0.44645012 # 39 H9
0.47689845 0.63774099 0.51125826 # 40 H10
0.47510022 0.64009240 0.30530473 # 41 H11
0.24151877 0.60246210 0.63646627 # 42 H12
0.21424903 0.58630121 0.48439320 # 43 H13
0.19464170 0.39863253 0.71206612 # 44 H14
0.23288046 0.50092496 0.76366290 # 45 H15
0.26745771 0.37569505 0.52103422 # 46 H16
0.18656907 0.36779685 0.54179334 # 47 H17
0.24518953 0.44821138 0.36888361 # 48 H18
0.19022510 0.45699647 0.38270193 # 49 H19
0.15012412 0.56037144 0.73277958 # 50 H20
0.12288607 0.49692008 0.68439684 # 51 H21
0.65675468 0.59633637 0.36665582 # 52 H22
0.62116015 0.61212140 0.27812919 # 53 H23
0.53902699 0.64394242 0.37998135 # 54 H24
0.61920787 0.48913569 0.50922506 # 55 H25
0.56066046 0.48217644 0.52125839 # 56 H26
0.58826677 0.55681980 0.55477264 # 57 H27
0.62619890 0.76932111 0.52432005 # 58 H28
0.66745790 0.70507643 0.51681319 # 59 H29
0.61240276 0.68577899 0.55243393 # 60 H30
0.54929936 0.76232470 0.37307971 # 61 H31
0.66000582 0.78716040 0.34290538 # 62 H32
0.52266350 0.42246455 0.22187451 # 63 H33
0.59925566 0.43999046 0.17273670 # 64 H34
0.55882396 0.23871222 0.37670366 # 65 H35
0.50198892 0.32722762 0.35896682 # 66 H36
0.64648066 0.32623171 0.41507525 # 67 H37
0.64078805 0.24908906 0.28924404 # 68 H38
0.69168751 0.40704151 0.29661100 # 69 H39
0.68110862 0.36929656 0.19886847 # 70 H40
0.49271118 0.26902018 0.18804221 # 71 H41
0.53249475 0.21057187 0.19512755 # 72 H42