iterations/neb0_image04_iter28.sci output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
#MD System 2.0
@Title neb0_image04
@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 {} {0.21036965357 0.527756857242 0.318280777845} C1 1 1
14 {} {0.264247067756 0.49068691646 0.276437907723} Si1 2 1
14 {} {0.163663781459 0.536219260327 0.237328735055} Si2 3 1
8 {} {0.276790060253 0.523561872348 0.178464591386} O1 4 1
8 {} {0.304175358537 0.511117439394 0.347397784148} O2 5 1
6 {} {0.262282858288 0.397510290873 0.269564129931} C2 6 1
6 {} {0.132102315621 0.456528195207 0.219618321857} C3 7 1
8 {} {0.188120249249 0.562100996849 0.143022070708} O3 8 1
8 {} {0.12831473381 0.597284623163 0.264446609359} O4 9 1
14 {} {0.355655431638 0.540033528622 0.352607951826} Si3 10 1
7 {} {0.390329598377 0.476991558957 0.394264296468} N1 11 1
14 {} {0.444590321402 0.475324470362 0.352693781963} Si4 12 1
14 {} {0.370044600361 0.42278880086 0.477106837572} Si5 13 1
7 {} {0.340904122895 0.4606252552 0.562476183478} N2 14 1
7 {} {0.465856825106 0.555559437584 0.35776553015} N3 15 1
1 {} {0.198724759195 0.499159962621 0.37674227156} H1 16 1
1 {} {0.218217221753 0.578604670222 0.342406874693} H2 17 1
1 {} {0.251318115555 0.543975861346 0.147864453353} H3 18 1
1 {} {0.257108094327 0.374488978299 0.335383348503} H4 19 1
1 {} {0.294005847385 0.378489170614 0.242785922793} H5 20 1
1 {} {0.235508418067 0.380503215299 0.224804640332} H6 21 1
1 {} {0.105593081497 0.462775932552 0.169558985418} H7 22 1
1 {} {0.116547639176 0.438838067876 0.281804567128} H8 23 1
1 {} {0.154474856438 0.416679749488 0.196003859735} H9 24 1
1 {} {0.169604961268 0.585219706119 0.0998500282922} H10 25 1
1 {} {0.099913461963 0.584877644857 0.290420509904} H11 26 1
1 {} {0.372121288404 0.559998693126 0.262764250131} H12 27 1
1 {} {0.354585123397 0.598882832264 0.413749590775} H13 28 1
1 {} {0.468911257857 0.423334467344 0.405710513277} H14 29 1
1 {} {0.446877341642 0.457592885006 0.255992280608} H15 30 1
1 {} {0.338620366464 0.373667006595 0.436705869559} H16 31 1
1 {} {0.409584134352 0.388590643212 0.516200058435} H17 32 1
1 {} {0.309298512474 0.477100901313 0.55140410648} H18 33 1
1 {} {0.356912615447 0.49108169032 0.606411482857} H19 34 1
1 {} {0.489618739283 0.56972288134 0.313057254875} H20 35 1
1 {} {0.471394527243 0.577505350401 0.417986465146} H21 36 1
6 {} {0.650112925496 0.638239721246 0.494314304387} C4 37 1
14 {} {0.610723426362 0.574384768612 0.446875159031} Si6 38 1
14 {} {0.647535940724 0.724826665345 0.449398331381} Si7 39 1
8 {} {0.607753672549 0.582661399865 0.337182706924} O5 40 1
8 {} {0.630290629675 0.499553495357 0.470768630213} O6 41 1
6 {} {0.55392657179 0.58051672965 0.496932930324} C5 42 1
6 {} {0.599916988991 0.77523029411 0.494145721139} C6 43 1
8 {} {0.64337015006 0.713890772864 0.338929982126} O7 44 1
8 {} {0.695106042739 0.766242929208 0.465102233066} O8 45 1
14 {} {0.640734613403 0.421613643229 0.442945266875} Si8 46 1
7 {} {0.595347459576 0.369492038288 0.460915116246} N4 47 1
14 {} {0.575794810549 0.320291838491 0.372413465738} Si9 48 1
14 {} {0.570682334562 0.366088152496 0.567536768732} Si10 49 1
7 {} {0.605882774837 0.384867273128 0.654373730217} N5 50 1
7 {} {0.610792106941 0.257538241257 0.335034073517} N6 51 1
1 {} {0.645795713959 0.639610925223 0.567361921771} H22 52 1
1 {} {0.684171736824 0.619516808554 0.481879655477} H23 53 1
1 {} {0.620313131018 0.624761315381 0.314995162163} H24 54 1
1 {} {0.553868519286 0.570868161653 0.569081115702} H25 55 1
1 {} {0.53252418489 0.542840357272 0.465021259696} H26 56 1
1 {} {0.539119763409 0.630186418925 0.48514515537} H27 57 1
1 {} {0.599169053188 0.825649871251 0.464772708819} H28 58 1
1 {} {0.601983158515 0.780753597924 0.567089510455} H29 59 1
1 {} {0.567829745017 0.751102690124 0.479023617937} H30 60 1
1 {} {0.651251059586 0.751356468122 0.300982266281} H31 61 1
1 {} {0.69546809461 0.801195363919 0.509807670444} H32 62 1
1 {} {0.652229725546 0.416616514673 0.346175896163} H33 63 1
1 {} {0.679912687062 0.401256517443 0.497725281052} H34 64 1
1 {} {0.534026100513 0.288271683127 0.405238775298} H35 65 1
1 {} {0.56761170624 0.36309226552 0.292819453507} H36 66 1
1 {} {0.533436928286 0.415422615192 0.573827596522} H37 67 1
1 {} {0.553532546529 0.296609976118 0.579124204458} H38 68 1
1 {} {0.612460513084 0.433474087708 0.669264443169} H39 69 1
1 {} {0.63292165295 0.355833840327 0.667558638602} H40 70 1
1 {} {0.635397025446 0.268579393196 0.290755017905} H41 71 1
1 {} {0.620297002462 0.219686286896 0.376207524969} H42 72 1
@end
@Columns Cell
Constraints string {a b c A B G}
Origin int {{0 0 0}}
Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}}
PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
SpaceGroup string P1
SpaceGroupNumber int 1
ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
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@data
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Criteria string {{}}
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Table string {{}}
Type string atom
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@data
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