./final.sci output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
running
#MD System 2.0
@Title Untitled
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
WyckoffPosition int -1
@end
@data
6 {} {0.356215080463 0.541933749908 0.414455307153} C1 1 1
14 {} {0.332928714747 0.515282169489 0.525145864441} Si1 2 1
14 {} {0.417862368236 0.552746870246 0.410038596796} Si2 3 1
8 {} {0.346074968831 0.572028645655 0.601153234939} O1 4 1
8 {} {0.277930721356 0.513397802895 0.518206060394} O2 5 1
6 {} {0.3518680401 0.430068776367 0.559824456645} C2 6 1
6 {} {0.449108755003 0.472560804886 0.395363288594} C3 7 1
8 {} {0.430806398159 0.587755553059 0.508897744911} O3 8 1
8 {} {0.430898935087 0.604105921033 0.326926819366} O4 9 1
14 {} {0.227546853328 0.518014207252 0.55942475283} Si3 10 1
7 {} {0.207834510043 0.439919262605 0.593572375731} N1 11 1
14 {} {0.185381329295 0.431635163583 0.701026380003} Si4 12 1
14 {} {0.20839883029 0.372221127301 0.518540127934} Si5 13 1
7 {} {0.202339517141 0.393646575144 0.408196113354} N2 14 1
7 {} {0.134954880603 0.470683935895 0.721095828919} N3 15 1
1 {} {0.346200161106 0.5061854174 0.362133910999} H1 16 1
1 {} {0.3405833936 0.590287850424 0.397440837538} H2 17 1
1 {} {0.375943952764 0.590461740171 0.591529842512} H3 18 1
1 {} {0.343150302466 0.391498288915 0.510501790517} H4 19 1
1 {} {0.336162951772 0.416279347872 0.623544984719} H5 20 1
1 {} {0.388209097822 0.428863692452 0.569807553211} H6 21 1
1 {} {0.48519722294 0.482153824543 0.392200341503} H7 22 1
1 {} {0.43951999204 0.448271231048 0.332355632691} H8 23 1
1 {} {0.442987894528 0.436978834653 0.449851889947} H9 24 1
1 {} {0.461554207215 0.602365306885 0.515128502113} H10 25 1
1 {} {0.462871415256 0.606962149172 0.315574507495} H11 26 1
1 {} {0.225798074646 0.562228614989 0.63968236598} H12 27 1
1 {} {0.19866588078 0.546164604082 0.48776992211} H13 28 1
1 {} {0.178665608681 0.358555829269 0.715304437073} H14 29 1
1 {} {0.216921652342 0.460836607183 0.76705211782} H15 30 1
1 {} {0.251709722617 0.335733580122 0.524353222433} H16 31 1
1 {} {0.170825572075 0.327537480895 0.545104779017} H17 32 1
1 {} {0.229332073358 0.408076555703 0.372018421526} H18 33 1
1 {} {0.174300274697 0.416809910693 0.385880731214} H19 34 1
1 {} {0.134174753388 0.520270753847 0.73619648444} H20 35 1
1 {} {0.106905990969 0.456942844306 0.687611323297} H21 36 1
6 {} {0.60063958424 0.564862017258 0.35562211089} C4 37 1
14 {} {0.557553710683 0.502342784648 0.393017810829} Si6 38 1
14 {} {0.594996758258 0.65333638421 0.392094950997} Si7 39 1
8 {} {0.507273271702 0.5379801836 0.387605504905} O5 40 1
8 {} {0.558322101367 0.437856878996 0.325921303917} O6 41 1
6 {} {0.568602312506 0.470385978125 0.507911549552} C5 42 1
6 {} {0.613145785116 0.670399833551 0.509318169902} C6 43 1
8 {} {0.540143681032 0.668175253586 0.380554690811} O7 44 1
8 {} {0.622853888363 0.702644929954 0.322287371341} O8 45 1
14 {} {0.551921124772 0.377455131313 0.253013869503} Si8 46 1
7 {} {0.5644158487 0.29939490062 0.29600111886} N4 47 1
14 {} {0.520801425539 0.243055970355 0.319425857177} Si9 48 1
14 {} {0.618961036869 0.274045012042 0.321229656565} Si10 49 1
7 {} {0.660066606176 0.320141396279 0.270142765938} N5 50 1
7 {} {0.496779590363 0.199882661211 0.232616915087} N6 51 1
1 {} {0.634056300165 0.546518520711 0.374402110276} H22 52 1
1 {} {0.599905273091 0.565650992741 0.281946101182} H23 53 1
1 {} {0.509514341439 0.587031221943 0.382660572806} H24 54 1
1 {} {0.60072184151 0.443815530273 0.51058693038} H25 55 1
1 {} {0.542513271727 0.434834460675 0.528238117944} H26 56 1
1 {} {0.56952539198 0.51089797216 0.557514939713} H27 57 1
1 {} {0.607886998945 0.723172636235 0.52749544134} H28 58 1
1 {} {0.64873918713 0.659003729335 0.518696297538} H29 59 1
1 {} {0.594169443877 0.639845639038 0.557077318305} H30 60 1
1 {} {0.529715798027 0.714039069268 0.377706933652} H31 61 1
1 {} {0.640679710319 0.738412111973 0.347388988248} H32 62 1
1 {} {0.504266801518 0.375571344598 0.22427730172} H33 63 1
1 {} {0.581127200313 0.393542124774 0.175493439944} H34 64 1
1 {} {0.540760730822 0.192389232705 0.380695463936} H35 65 1
1 {} {0.484057871688 0.281060670063 0.362747248732} H36 66 1
1 {} {0.628258419353 0.280096694445 0.418739906201} H37 67 1
1 {} {0.622746215866 0.202616860084 0.293174720347} H38 68 1
1 {} {0.673241599663 0.361035285443 0.300423171875} H39 69 1
1 {} {0.663011639206 0.323210036454 0.202769621009} H40 70 1
1 {} {0.474724816143 0.223302563961 0.191618588818} H41 71 1
1 {} {0.51431917931 0.164543783972 0.198707469568} H42 72 1
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