iterations/neb0_image02_iter53.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_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 {} {0.205192376671 0.528922558346 0.309601315182} C1 1 1
14 {} {0.259130626247 0.491634769464 0.26827776835} Si1 2 1
14 {} {0.158357524448 0.537146085078 0.22893604213} Si2 3 1
8 {} {0.271542976453 0.523823578537 0.169762163398} O1 4 1
8 {} {0.299138249539 0.511938700451 0.33861981857} O2 5 1
6 {} {0.256968028722 0.398435010261 0.261530150193} C2 6 1
6 {} {0.126761345491 0.457482028277 0.211273554456} C3 7 1
8 {} {0.182598864787 0.562729299357 0.134326246738} O3 8 1
8 {} {0.123139109848 0.598202861265 0.256749686488} O4 9 1
14 {} {0.350682680852 0.54111251911 0.344413621516} Si3 10 1
7 {} {0.385423395387 0.478340177288 0.386073263953} N1 11 1
14 {} {0.439636729501 0.476114123936 0.344348718007} Si4 12 1
14 {} {0.36513544328 0.423959040246 0.468703958215} Si5 13 1
7 {} {0.335649164964 0.461258382615 0.554111724713} N2 14 1
7 {} {0.461637096196 0.555709781039 0.350156493286} N3 15 1
1 {} {0.193578132329 0.500452314882 0.368159712679} H1 16 1
1 {} {0.213128986615 0.579789751355 0.33351460051} H2 17 1
1 {} {0.246325176293 0.544818718616 0.139197938321} H3 18 1
1 {} {0.25172616139 0.37511314987 0.327108599491} H4 19 1
1 {} {0.288692264444 0.379292405242 0.234787173333} H5 20 1
1 {} {0.230230112924 0.381648442772 0.216590212312} H6 21 1
1 {} {0.100369130586 0.463919676585 0.161037346957} H7 22 1
1 {} {0.111080458491 0.439810562333 0.273348815632} H8 23 1
1 {} {0.149122513652 0.417590571406 0.187686740758} H9 24 1
1 {} {0.164049204911 0.58626967137 0.0915700225119} H10 25 1
1 {} {0.0946948905402 0.585636010599 0.282440198172} H11 26 1
1 {} {0.367091064558 0.561286269926 0.254866018501} H12 27 1
1 {} {0.349392388522 0.599841283935 0.405498385963} H13 28 1
1 {} {0.463614170473 0.423645627446 0.396758053708} H14 29 1
1 {} {0.441649134352 0.458524147886 0.247705479578} H15 30 1
1 {} {0.33378661602 0.374763754836 0.428137438001} H16 31 1
1 {} {0.404650584648 0.389539632252 0.507816259841} H17 32 1
1 {} {0.304074463823 0.477619199426 0.542482343202} H18 33 1
1 {} {0.351385902961 0.492280070701 0.597862937443} H19 34 1
1 {} {0.484843872917 0.570676304555 0.304715907594} H20 35 1
1 {} {0.466994747824 0.578389343883 0.409820878237} H21 36 1
6 {} {0.655263494259 0.637343428251 0.502610086483} C4 37 1
14 {} {0.615672239061 0.573479908792 0.45552019965} Si6 38 1
14 {} {0.652604205124 0.72401298792 0.457771412853} Si7 39 1
8 {} {0.612531422179 0.581854104476 0.346047149046} O5 40 1
8 {} {0.635772048418 0.498754924313 0.479328059439} O6 41 1
6 {} {0.558792794683 0.579318629137 0.50549240057} C5 42 1
6 {} {0.605067546677 0.774513135293 0.502774848371} C6 43 1
8 {} {0.648336598424 0.713026007602 0.347370855098} O7 44 1
8 {} {0.700155047554 0.765805335527 0.472859162691} O8 45 1
14 {} {0.646099686023 0.420755808414 0.45146066831} Si8 46 1
7 {} {0.600865647085 0.368559871855 0.469409670662} N4 47 1
14 {} {0.581189037749 0.319340935298 0.380442545771} Si9 48 1
14 {} {0.575752659478 0.364575047776 0.574795980484} Si10 49 1
7 {} {0.611993345371 0.384361303958 0.662710342722} N5 50 1
7 {} {0.615416112419 0.256535341761 0.342474303787} N6 51 1
1 {} {0.651227067514 0.638766069413 0.575740381498} H22 52 1
1 {} {0.689391168266 0.619079435703 0.489875152148} H23 53 1
1 {} {0.625328002237 0.623650884859 0.323578961449} H24 54 1
1 {} {0.55856221284 0.570038632241 0.577707961185} H25 55 1
1 {} {0.537108471335 0.541865120187 0.473717203727} H26 56 1
1 {} {0.544041158738 0.629018986838 0.493534312991} H27 57 1
1 {} {0.604342674258 0.824876240593 0.473178810767} H28 58 1
1 {} {0.607137176141 0.780161391026 0.575726321514} H29 59 1
1 {} {0.57294683039 0.750395426396 0.487729675326} H30 60 1
1 {} {0.656539947004 0.750265303438 0.309276098162} H31 61 1
1 {} {0.700583173882 0.800402170964 0.51800045445} H32 62 1
1 {} {0.657481163701 0.415729866256 0.354740146878} H33 63 1
1 {} {0.685300637304 0.400484287402 0.506440081219} H34 64 1
1 {} {0.539290081373 0.287982546803 0.413853357929} H35 65 1
1 {} {0.572992734515 0.362507469457 0.301313009168} H36 66 1
1 {} {0.538529459428 0.413708288189 0.582691451851} H37 67 1
1 {} {0.559143280146 0.295181747199 0.587690862009} H38 68 1
1 {} {0.617303075073 0.432339145521 0.677609231099} H39 69 1
1 {} {0.637965510005 0.355180329797 0.676221600784} H40 70 1
1 {} {0.640354640292 0.267484808153 0.29845348319} H41 71 1
1 {} {0.625123951971 0.218232160946 0.383672369581} 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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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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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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