./neb0_image08_initial.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 neb0_image08
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
WyckoffPosition int -1
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@data
6 {} {0.371309814659 0.580105619348 0.411313538539} C1 1 1
14 {} {0.348023448943 0.553454038929 0.522004095827} Si1 2 1
14 {} {0.432957102432 0.590918739686 0.406896828182} Si2 3 1
8 {} {0.361169703027 0.610200515095 0.598011466325} O1 4 1
8 {} {0.293025455552 0.551569672335 0.51506429178} O2 5 1
6 {} {0.366962774296 0.468240645807 0.556682688031} C2 6 1
6 {} {0.464203489199 0.510732674326 0.39222151998} C3 7 1
8 {} {0.445901132355 0.625927422499 0.505755976297} O3 8 1
8 {} {0.445993669283 0.642277790473 0.323785050752} O4 9 1
14 {} {0.242641587524 0.556186076692 0.556282984216} Si3 10 1
7 {} {0.222929244239 0.478091132045 0.590430607117} N1 11 1
14 {} {0.200476063491 0.469807033023 0.697884611389} Si4 12 1
14 {} {0.223493564486 0.410392996741 0.51539835932} Si5 13 1
7 {} {0.217434251337 0.431818444584 0.40505434474} N2 14 1
7 {} {0.150049614799 0.508855805335 0.717954060305} N3 15 1
1 {} {0.361294895302 0.54435728684 0.358992142385} H1 16 1
1 {} {0.355678127796 0.628459719864 0.394299068924} H2 17 1
1 {} {0.39103868696 0.628633609611 0.588388073898} H3 18 1
1 {} {0.358245036662 0.429670158355 0.507360021903} H4 19 1
1 {} {0.351257685968 0.454451217312 0.620403216105} H5 20 1
1 {} {0.403303832018 0.467035561892 0.566665784597} H6 21 1
1 {} {0.500291957136 0.520325693983 0.389058572889} H7 22 1
1 {} {0.454614726236 0.486443100488 0.329213864077} H8 23 1
1 {} {0.458082628724 0.475150704093 0.446710121333} H9 24 1
1 {} {0.476648941411 0.640537176325 0.511986733499} H10 25 1
1 {} {0.477966149452 0.645134018612 0.312432738881} H11 26 1
1 {} {0.240892808842 0.600400484429 0.636540597366} H12 27 1
1 {} {0.213760614976 0.584336473522 0.484628153496} H13 28 1
1 {} {0.193760342877 0.396727698709 0.712162668459} H14 29 1
1 {} {0.232016386538 0.499008476623 0.763910349206} H15 30 1
1 {} {0.266804456813 0.373905449562 0.521211453819} H16 31 1
1 {} {0.185920306271 0.365709350335 0.541963010403} H17 32 1
1 {} {0.244426807554 0.446248425143 0.368876652912} H18 33 1
1 {} {0.189395008893 0.454981780133 0.3827389626} H19 34 1
1 {} {0.149269487584 0.558442623287 0.733054715826} H20 35 1
1 {} {0.122000725165 0.495114713746 0.684469554683} H21 36 1
6 {} {0.619508001985 0.612576854059 0.351694900122} C4 37 1
14 {} {0.576422128428 0.550057621449 0.389090600061} Si6 38 1
14 {} {0.613865176003 0.701051221011 0.388167740229} Si7 39 1
8 {} {0.526141689447 0.585695020401 0.383678294137} O5 40 1
8 {} {0.577190519112 0.485571715797 0.321994093149} O6 41 1
6 {} {0.587470730251 0.518100814926 0.503984338784} C5 42 1
6 {} {0.632014202861 0.718114670352 0.505390959134} C6 43 1
8 {} {0.559012098777 0.715890090387 0.376627480043} O7 44 1
8 {} {0.641722306108 0.750359766755 0.318360160573} O8 45 1
14 {} {0.570789542517 0.425169968114 0.249086658735} Si8 46 1
7 {} {0.583284266445 0.347109737421 0.292073908092} N4 47 1
14 {} {0.539669843284 0.290770807156 0.315498646409} Si9 48 1
14 {} {0.637829454614 0.321759848843 0.317302445797} Si10 49 1
7 {} {0.678935023921 0.36785623308 0.26621555517} N5 50 1
7 {} {0.515648008108 0.247597498012 0.228689704319} N6 51 1
1 {} {0.65292471791 0.594233357512 0.370474899508} H22 52 1
1 {} {0.618773690836 0.613365829542 0.278018890414} H23 53 1
1 {} {0.528382759184 0.634746058744 0.378733362038} H24 54 1
1 {} {0.619590259255 0.491530367074 0.506659719612} H25 55 1
1 {} {0.561381689472 0.482549297476 0.524310907176} H26 56 1
1 {} {0.588393809725 0.558612808961 0.553587728945} H27 57 1
1 {} {0.62675541669 0.770887473036 0.523568230572} H28 58 1
1 {} {0.667607604875 0.706718566136 0.51476908677} H29 59 1
1 {} {0.613037861622 0.687560475839 0.553150107537} H30 60 1
1 {} {0.548584215772 0.761753906069 0.373779722884} H31 61 1
1 {} {0.659548128064 0.786126948774 0.34346177748} H32 62 1
1 {} {0.523135219263 0.423286181399 0.220350090952} H33 63 1
1 {} {0.599995618058 0.441256961575 0.171566229176} H34 64 1
1 {} {0.559629148567 0.240104069506 0.376768253168} H35 65 1
1 {} {0.502926289433 0.328775506864 0.358820037964} H36 66 1
1 {} {0.647126837098 0.327811531246 0.414812695433} H37 67 1
1 {} {0.641614633611 0.250331696885 0.289247509579} H38 68 1
1 {} {0.692110017408 0.408750122244 0.296495961107} H39 69 1
1 {} {0.681880056951 0.370924873255 0.198842410241} H40 70 1
1 {} {0.493593233888 0.271017400762 0.18769137805} H41 71 1
1 {} {0.533187597055 0.212258620773 0.1947802588} H42 72 1
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@Columns Bond
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