./POSCAR output for 41: 3.3A-->1.3A (Job 121) O-H...N hydrogen bond by TSA-OH, TSA-NH2 (TSS)
Status:
finished
No title
1.0
15.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
N Si O H
3 6 1 19
Direct
0.07532293 0.98187804 0.64178263 # 1 N1
0.96253645 0.65454091 0.78014604 # 2 N3
0.48314392 0.40514700 0.43515285 # 3 N4
0.07952706 0.31827154 0.77638747 # 4 Si1
0.25113185 0.06191580 0.49147227 # 5 Si2
0.43301974 0.12162040 0.83693770 # 6 Si3
0.19607800 0.00727230 0.81585562 # 7 Si4
0.79784157 0.11602944 0.58533449 # 8 Si5
0.02980596 0.75926775 0.33025134 # 9 Si6
0.13028091 0.46281895 0.38813485 # 10 O
0.08639584 0.62670301 0.30959693 # 11 H1
0.50466165 0.65741806 0.17384029 # 12 H2
0.34098289 0.13572012 0.39831136 # 13 H3
0.84073761 0.89680564 0.81314040 # 14 H4
0.11240355 0.80606179 0.05828648 # 15 H5
0.27280287 0.74493458 0.33857430 # 16 H6
0.29714296 0.55175806 0.73764938 # 17 H7
0.67184885 0.75864748 0.83353048 # 18 H8
0.99001834 0.32139123 0.53478779 # 19 H10
0.83145552 0.19603950 0.63542329 # 20 H11
0.67409922 0.31355308 0.46330569 # 21 H12
0.78422748 0.18277834 0.36961735 # 22 H13
0.03200739 0.90571371 0.75206526 # 23 H14
0.82063893 0.35136269 0.77907704 # 24 H15
0.88837367 0.77941576 0.68863624 # 25 H16
0.49752678 0.81294100 0.73952134 # 26 H17
0.45875164 0.65872584 0.73673213 # 27 H18
0.85731661 0.00476162 0.34857542 # 28 H19
0.56521204 0.19724784 0.31428557 # 29 H20