iterations/neb0_image02_iter35.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 {} {0.205136517373 0.529124370722 0.309513723129} C1 1 1
14 {} {0.258955408735 0.491695711373 0.26847548802} Si1 2 1
14 {} {0.158294536866 0.537112496756 0.228895095329} Si2 3 1
8 {} {0.271368384333 0.523347273217 0.169690074247} O1 4 1
8 {} {0.29943046615 0.511871587462 0.338496780756} O2 5 1
6 {} {0.25696599538 0.398561062919 0.261703732125} C2 6 1
6 {} {0.126709811951 0.457416260565 0.211293306698} C3 7 1
8 {} {0.182482892633 0.562442779724 0.134217715179} O3 8 1
8 {} {0.123185848331 0.598126317457 0.25714373297} O4 9 1
14 {} {0.350729158409 0.541309995155 0.344588603582} Si3 10 1
7 {} {0.385550489451 0.478523805521 0.386171262636} N1 11 1
14 {} {0.439556517643 0.47580807357 0.343951645665} Si4 12 1
14 {} {0.365326798377 0.424039592302 0.468985207078} Si5 13 1
7 {} {0.335539674133 0.460987229197 0.554204298089} N2 14 1
7 {} {0.461552997971 0.555430222504 0.349921680463} N3 15 1
1 {} {0.193589148536 0.50043397123 0.367893903209} H1 16 1
1 {} {0.213284696751 0.57994177028 0.333236325696} H2 17 1
1 {} {0.246457991409 0.544923706724 0.138905204771} H3 18 1
1 {} {0.251711368777 0.374842376459 0.326958524557} H4 19 1
1 {} {0.288616983284 0.379156573881 0.235126233718} H5 20 1
1 {} {0.230216895005 0.381818018384 0.216760067009} H6 21 1
1 {} {0.100349543501 0.464080172455 0.160931265806} H7 22 1
1 {} {0.110992968733 0.439872005838 0.273424748511} H8 23 1
1 {} {0.149105523514 0.417535398729 0.18771236656} H9 24 1
1 {} {0.163921631647 0.586322853507 0.0916753471822} H10 25 1
1 {} {0.0946843446054 0.585500180739 0.282671574696} H11 26 1
1 {} {0.367114639927 0.561396269163 0.25526774869} H12 27 1
1 {} {0.349448524634 0.599792839968 0.405426376959} H13 28 1
1 {} {0.463532696471 0.423585543579 0.39645116459} H14 29 1
1 {} {0.44165706776 0.458325683286 0.24766931339} H15 30 1
1 {} {0.333984101544 0.374947859419 0.428141918859} H16 31 1
1 {} {0.404769910012 0.389420760511 0.507682677731} H17 32 1
1 {} {0.304076964214 0.477549780725 0.542390000271} H18 33 1
1 {} {0.35119110545 0.492367248831 0.597705841399} H19 34 1
1 {} {0.484905802111 0.570601555918 0.30485311116} H20 35 1
1 {} {0.466862702468 0.578451171389 0.409169498764} H21 36 1
6 {} {0.655269057358 0.637404391636 0.50245797156} C4 37 1
14 {} {0.615721102174 0.573347774295 0.455774869913} Si6 38 1
14 {} {0.652553713559 0.723993036994 0.457805986733} Si7 39 1
8 {} {0.612213602997 0.581977216154 0.346159079566} O5 40 1
8 {} {0.636024737177 0.498924504625 0.479328819557} O6 41 1
6 {} {0.558900503583 0.57939026781 0.50616537186} C5 42 1
6 {} {0.605069671966 0.77464039529 0.502955030422} C6 43 1
8 {} {0.648372836333 0.712943192848 0.347260324444} O7 44 1
8 {} {0.700008493133 0.766084433015 0.47261953286} O8 45 1
14 {} {0.646146979596 0.420910998114 0.451888312622} Si8 46 1
7 {} {0.600966576994 0.3683973674 0.469102055465} N4 47 1
14 {} {0.581524923507 0.319355266127 0.380816042917} Si9 48 1
14 {} {0.575734128932 0.36462863454 0.57439649997} Si10 49 1
7 {} {0.611935459836 0.384204318581 0.661779466739} N5 50 1
7 {} {0.615319961375 0.256324008873 0.341860271617} N6 51 1
1 {} {0.651289669647 0.638707877371 0.575517447299} H22 52 1
1 {} {0.689487631742 0.619431296715 0.489743986473} H23 53 1
1 {} {0.625295625929 0.623614595659 0.32348500599} H24 54 1
1 {} {0.558351468899 0.57028132525 0.578488260736} H25 55 1
1 {} {0.537526001642 0.541715796197 0.474172252303} H26 56 1
1 {} {0.54403610282 0.628859401299 0.493733013634} H27 57 1
1 {} {0.604320437693 0.824934723524 0.473053939744} H28 58 1
1 {} {0.607057547701 0.780318693318 0.575945825656} H29 59 1
1 {} {0.572963396471 0.750581942499 0.487835199946} H30 60 1
1 {} {0.656583667106 0.750256456122 0.309128970255} H31 61 1
1 {} {0.700547609571 0.800419189789 0.517832033238} H32 62 1
1 {} {0.657431959395 0.415755633217 0.354536707128} H33 63 1
1 {} {0.685386112637 0.40057512537 0.506696711575} H34 64 1
1 {} {0.539383370065 0.28835950106 0.413801227779} H35 65 1
1 {} {0.572996540682 0.362622083471 0.301321642518} H36 66 1
1 {} {0.538401854471 0.413518159559 0.583228225098} H37 67 1
1 {} {0.559256078327 0.294771742406 0.587919462121} H38 68 1
1 {} {0.617230488461 0.432536071376 0.677569898022} H39 69 1
1 {} {0.638079999166 0.35518126179 0.67653564711} H40 70 1
1 {} {0.640121465204 0.267515895707 0.298296793415} H41 71 1
1 {} {0.624909001243 0.218157748414 0.383290741047} 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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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
@data
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@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end