iterations/neb0_image02_iter1.sci output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image02
@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 {} {0.35110619549 0.555084573277 0.421889491767} C1 1 1
14 {} {0.332069710345 0.522082021843 0.532945498666} Si1 2 1
14 {} {0.406347874351 0.597201544629 0.417704396825} Si2 3 1
8 {} {0.335308907606 0.582354216336 0.6082112889} O1 4 1
8 {} {0.279148679446 0.500093393157 0.525010220866} O2 5 1
6 {} {0.363703621969 0.446116616303 0.568339856032} C2 6 1
6 {} {0.455418765584 0.539601505445 0.41142867774} C3 7 1
8 {} {0.407945407494 0.641623500256 0.51280047288} O3 8 1
8 {} {0.406668378998 0.648089999188 0.329917737298} O4 9 1
14 {} {0.226819454904 0.505707926989 0.555618306449} Si3 10 1
7 {} {0.207168895494 0.426986719953 0.587051413571} N1 11 1
14 {} {0.171132601046 0.422631257546 0.678896031369} Si4 12 1
14 {} {0.222774003027 0.356974984343 0.523116522718} Si5 13 1
7 {} {0.223992225522 0.369341149171 0.409499295866} N2 14 1
7 {} {0.123626174328 0.470966533701 0.671714528977} N3 15 1
1 {} {0.350658003854 0.514651942599 0.371855914015} H1 16 1
1 {} {0.326173886857 0.592257174539 0.399890692354} H2 17 1
1 {} {0.359096053857 0.61448685771 0.595154887525} H3 18 1
1 {} {0.360383016933 0.405118598217 0.51984175225} H4 19 1
1 {} {0.351029122468 0.428059801943 0.632843743856} H5 20 1
1 {} {0.39941582286 0.457093913946 0.576633270804} H6 21 1
1 {} {0.487199102873 0.567250297288 0.410653918329} H7 22 1
1 {} {0.453992692309 0.509011460384 0.350457062936} H8 23 1
1 {} {0.456383252161 0.505439947708 0.468859608344} H9 24 1
1 {} {0.43320322769 0.67092805178 0.523087381965} H10 25 1
1 {} {0.435010512492 0.656899575053 0.301146730861} H11 26 1
1 {} {0.221030250411 0.551351663045 0.633633288114} H12 27 1
1 {} {0.201293924544 0.532250338638 0.477922064779} H13 28 1
1 {} {0.158240883443 0.350935970887 0.687028870003} H14 29 1
1 {} {0.194168289193 0.446970224609 0.760796679875} H15 30 1
1 {} {0.268699360048 0.335286306597 0.548025448526} H16 31 1
1 {} {0.189639529635 0.303557146631 0.543390233178} H17 32 1
1 {} {0.250425373684 0.393342841192 0.381559895859} H18 33 1
1 {} {0.195517013131 0.380006751796 0.3754925594} H19 34 1
1 {} {0.123428061557 0.518552544767 0.695496491307} H20 35 1
1 {} {0.100952549349 0.465031700411 0.621950963582} H21 36 1
6 {} {0.590855193583 0.327573739187 0.309975639853} C4 37 1
14 {} {0.586078907477 0.361143265113 0.426956893526} Si6 38 1
14 {} {0.574904279206 0.238487345825 0.29206628573} Si7 39 1
8 {} {0.614704997165 0.312070161391 0.494983139182} O5 40 1
8 {} {0.608726753001 0.43617904312 0.43198251993} O6 41 1
6 {} {0.526822689989 0.369842635247 0.463590399028} C5 42 1
6 {} {0.514002017349 0.227883141635 0.26842682842} C6 43 1
8 {} {0.590186071508 0.199856299204 0.386338535781} O7 44 1
8 {} {0.604622242757 0.201491375369 0.212177910797} O8 45 1
14 {} {0.65245597228 0.481027792461 0.460633068695} Si8 46 1
7 {} {0.636962762404 0.562108776894 0.48771276704} N4 47 1
14 {} {0.64320846646 0.589654663346 0.598009238079} Si9 48 1
14 {} {0.613076476851 0.615762843466 0.408223545959} Si10 49 1
7 {} {0.624065602169 0.596720963195 0.298649433064} N5 50 1
7 {} {0.696233746069 0.60947051105 0.634168936046} N6 51 1
1 {} {0.571439786563 0.359342274649 0.264033282338} H22 52 1
1 {} {0.626182621784 0.332719927463 0.290386074524} H23 53 1
1 {} {0.613153939033 0.264930066114 0.477499981165} H24 54 1
1 {} {0.507707491041 0.40281867975 0.419034106535} H25 55 1
1 {} {0.525608385574 0.391322802998 0.531107900351} H26 56 1
1 {} {0.510036025918 0.320933941404 0.46597318832} H27 57 1
1 {} {0.504665259471 0.174780263389 0.26377004993} H28 58 1
1 {} {0.504771730181 0.252066225495 0.20505038253} H29 59 1
1 {} {0.493579602526 0.25081251854 0.321153732097} H30 60 1
1 {} {0.592842454307 0.151509746844 0.384091694886} H31 61 1
1 {} {0.591413110195 0.197480006601 0.153457828581} H32 62 1
1 {} {0.674462367872 0.452212934875 0.541278165892} H33 63 1
1 {} {0.684189189434 0.480598609474 0.383989484479} H34 64 1
1 {} {0.615937731905 0.651915664906 0.604816818494} H35 65 1
1 {} {0.627083054199 0.536743237578 0.660044352769} H36 66 1
1 {} {0.563340473098 0.61484818607 0.416407248325} H37 67 1
1 {} {0.630005309281 0.684538581405 0.426931279158} H38 68 1
1 {} {0.607811546212 0.557973068401 0.269132318938} H39 69 1
1 {} {0.655747975434 0.600029273224 0.27483781087} H40 70 1
1 {} {0.717599238295 0.572314941655 0.652225120767} H41 71 1
1 {} {0.713177672208 0.648623770286 0.607105149822} H42 72 1
@end
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Constraints string {a b c A B G}
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RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
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@Columns Bond
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Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Table string {{}}
Type string atom
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@data
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