./POSCAR output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
No title
1.0
9.74432000 0.00000000 0.00000000
0.00000000 9.74432000 0.00000000
0.00000000 0.00000000 23.42768000
Si O H
31 70 16
Selective dynamics
Direct
0.12179140 0.13152380 0.38629400 F F F # 1 Si1
0.36746055 0.12542235 0.30742974 F F F # 2 Si2
0.30353272 0.08993803 0.60947562 T T T # 3 Si3
0.09417061 0.39896727 0.14995449 F F F # 4 Si4
0.08716645 0.38342137 0.46284539 F F F # 5 Si5
0.34520987 0.37230927 0.22890768 F F F # 6 Si6
0.34063694 0.35102486 0.53717961 T T T # 7 Si7
0.12259671 0.63264826 0.38225213 F F F # 8 Si8
0.37335339 0.62571825 0.30694025 F F F # 9 Si9
0.31558690 0.59881575 0.61362648 T T T # 10 Si10
0.10725727 0.89748195 0.14686150 F F F # 11 Si11
0.08202856 0.87745348 0.46384213 F F F # 12 Si12
0.35336130 0.87321300 0.22877302 F F F # 13 Si13
0.33875183 0.84227733 0.53850231 T T T # 14 Si14
0.61853669 0.17465921 0.38700793 F F F # 15 Si15
0.86320753 0.10037213 0.30847937 F F F # 16 Si16
0.81130690 0.12339835 0.61724733 T T T # 17 Si17
0.59040719 0.37046958 0.14881655 F F F # 18 Si18
0.59376025 0.42614900 0.46126375 F F F # 19 Si19
0.84064290 0.34901756 0.22976538 F F F # 20 Si20
0.83159132 0.35426749 0.53626604 T T T # 21 Si21
0.62591539 0.68028504 0.38542393 F F F # 22 Si22
0.86960498 0.60608891 0.30535343 F F F # 23 Si23
0.81469505 0.65899317 0.65371134 T T T # 24 Si24
0.59771378 0.87099519 0.14787894 F F F # 25 Si25
0.58378044 0.92634121 0.46350422 F F F # 26 Si26
0.85074049 0.85176918 0.22671377 F F F # 27 Si27
0.83409429 0.85697338 0.54539525 T T T # 28 Si28
0.96417611 0.38987631 0.65055991 T T T # 29 Si29
0.54296281 0.21931294 0.65363509 T T T # 30 Si30
0.62579236 0.48399001 0.72245765 T T T # 31 Si31
0.06521323 0.01868061 0.10363163 F F F # 32 O1
0.07512780 0.03219933 0.43876793 F F F # 33 O2
0.29509942 0.24422057 0.26869397 F F F # 34 O3
0.30610703 0.18908983 0.55282988 T T T # 35 O4
0.14804312 0.27213985 0.10788082 F F F # 36 O5
0.14981286 0.28003346 0.41526897 F F F # 37 O6
0.41179944 0.49303998 0.26817139 F F F # 38 O7
0.35250975 0.44270401 0.59531852 T T T # 39 O8
0.45881119 0.31238669 0.18437130 F F F # 40 O9
0.44207041 0.37839730 0.48094059 F F F # 41 O10
0.21634445 0.43897062 0.19468630 F F F # 42 O11
0.19133643 0.40607626 0.51457437 T T T # 43 O12
0.26096899 0.07372106 0.35657972 F F F # 44 O13
0.15020312 0.07517071 0.63683533 T T T # 45 O14
0.00764254 0.14816202 0.33641178 F F F # 46 O15
0.89563240 0.23277008 0.65797943 T T T # 47 O16
0.04441761 0.52379919 0.10999484 F F F # 48 O17
0.06452902 0.53055514 0.43155243 F F F # 49 O18
0.30195230 0.74561976 0.26851751 F F F # 50 O19
0.37073600 0.68810625 0.55913536 T T T # 51 O20
0.15943129 0.76608116 0.10693936 F F F # 52 O21
0.13767428 0.78175345 0.41241050 F F F # 53 O22
0.41538383 0.99571129 0.26858507 F F F # 54 O23
0.37206947 0.94400999 0.59192919 T T T # 55 O24
0.47022891 0.81286657 0.18587890 F F F # 56 O25
0.43347012 0.87370500 0.48392330 F F F # 57 O26
0.22715011 0.93844633 0.19245696 F F F # 58 O27
0.18001433 0.86985689 0.52001250 T T T # 59 O28
0.27071282 0.58083380 0.35870720 F F F # 60 O29
0.02235917 0.64577159 0.32727112 F F F # 61 O30
0.93308343 0.54640464 0.67733299 T T T # 62 O31
0.55160238 0.99127929 0.10480032 F F F # 63 O32
0.56917970 0.08372651 0.44178686 F F F # 64 O33
0.81106775 0.19838246 0.25677586 F F F # 65 O34
0.78024323 0.20123047 0.55628627 T T T # 66 O35
0.64412935 0.24029222 0.10856344 F F F # 67 O36
0.65244655 0.32815929 0.41049812 F F F # 68 O37
0.87271457 0.44835644 0.28384514 F F F # 69 O38
0.91422174 0.43096333 0.58633983 T T T # 70 O39
0.96875368 0.33279007 0.18618192 F F F # 71 O40
0.94009310 0.32996350 0.48741229 F F F # 72 O41
0.70990264 0.40877974 0.19483602 F F F # 73 O42
0.69966188 0.43757954 0.51473296 T T T # 74 O43
0.75243957 0.10097192 0.36011575 F F F # 75 O44
0.66675907 0.09978788 0.65242566 T T T # 76 O45
0.50189555 0.18942720 0.33820949 F F F # 77 O46
0.39317341 0.14937515 0.66340346 T T T # 78 O47
0.54783479 0.49247234 0.10600761 F F F # 79 O48
0.58150361 0.58249695 0.43835676 F F F # 80 O49
0.81979246 0.69916110 0.25171691 F F F # 81 O50
0.82201924 0.71984724 0.58725348 T T T # 82 O51
0.64824524 0.73933990 0.10779959 F F F # 83 O52
0.64207827 0.83419488 0.41121930 F F F # 84 O53
0.88320295 0.94808418 0.28186157 F F F # 85 O54
0.88295177 0.97916256 0.59404814 T T T # 86 O55
0.97874143 0.83809220 0.18315454 F F F # 87 O56
0.93028909 0.83207163 0.48629607 F F F # 88 O57
0.72040954 0.91300903 0.19192170 F F F # 89 O58
0.68690152 0.90899158 0.51949829 T T T # 90 O59
0.76985528 0.62549702 0.36006540 F F F # 91 O60
0.67252891 0.57371655 0.66569067 T T T # 92 O61
0.51382088 0.68491763 0.33450485 F F F # 93 O62
0.39933003 0.61877706 0.67259548 T T T # 94 O63
0.56246404 0.33740579 0.70097153 T T T # 95 O64
0.54291858 0.27855910 0.58760600 T T T # 96 O65
0.83420996 0.78457124 0.69975626 T T T # 97 O66
0.12106836 0.36665030 0.67164837 T T T # 98 O67
0.15662416 0.65037384 0.62105069 T T T # 99 O68
0.75964536 0.43515329 0.76105788 T T T # 100 O69
0.52428837 0.56866739 0.76617230 T T T # 101 O70
0.09679150 0.11553726 0.10774011 F F F # 102 H1
0.19336454 0.30129274 0.07301952 F F F # 103 H2
0.08957970 0.61557642 0.11003507 F F F # 104 H3
0.20367849 0.79160289 0.07133817 F F F # 105 H4
0.58599623 0.08740804 0.10851742 F F F # 106 H5
0.68273969 0.26754105 0.07206039 F F F # 107 H6
0.58626654 0.58711034 0.10878943 F F F # 108 H7
0.68822840 0.76527511 0.07138370 F F F # 109 H8
0.61269815 0.23369451 0.56366101 T T T # 110 H9
0.08061663 0.01817495 0.61832644 T T T # 111 H10
0.77170583 0.86192933 0.69643277 T T T # 112 H11
0.14622605 0.26928645 0.67273182 T T T # 113 H12
0.10497182 0.61890918 0.65439368 T T T # 114 H13
0.83087449 0.50342920 0.76682457 T T T # 115 H14
0.55236873 0.55792253 0.80554344 T T T # 116 H15
0.37103501 0.68018594 0.70307038 T T T # 117 H16