iterations/neb0_image03_iter3.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_image03
@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 {} {0.207670384502 0.528223947259 0.314033595754} C1 1 1
14 {} {0.261601088158 0.49125296211 0.272189578911} Si1 2 1
14 {} {0.16097153881 0.536740553045 0.233035766465} Si2 3 1
8 {} {0.274222915025 0.524444662066 0.17443097361} O1 4 1
8 {} {0.301576860672 0.511523078977 0.343186271115} O2 5 1
6 {} {0.259631351915 0.398069806602 0.265165980013} C2 6 1
6 {} {0.129436918102 0.457022067796 0.215274166823} C3 7 1
8 {} {0.185476897377 0.562540127055 0.138752250373} O3 8 1
8 {} {0.125625361175 0.597905511236 0.259908372827} O4 9 1
14 {} {0.353062850059 0.540459693971 0.34826808749} Si3 10 1
7 {} {0.387814613183 0.477532816015 0.389877864389} N1 11 1
14 {} {0.442232813399 0.475999680466 0.348996008081} Si4 12 1
14 {} {0.367419424552 0.423335854242 0.47267926756} Si5 13 1
7 {} {0.338308430642 0.461170754454 0.558094178713} N2 14 1
7 {} {0.464180956519 0.555684219617 0.355171209718} N3 15 1
1 {} {0.196059174445 0.49962950099 0.372518116803} H1 16 1
1 {} {0.215494311338 0.579059837312 0.33821865023} H2 17 1
1 {} {0.248662236458 0.544457813856 0.143687727196} H3 18 1
1 {} {0.254483612112 0.375116444563 0.331042352861} H4 19 1
1 {} {0.29136403222 0.379073027926 0.238380599258} H5 20 1
1 {} {0.232866448963 0.380964389841 0.220468763806} H6 21 1
1 {} {0.102919463178 0.463187434714 0.165227901153} H7 22 1
1 {} {0.113904601344 0.439255390663 0.277454444888} H8 23 1
1 {} {0.151849261375 0.41721682139 0.191651884838} H9 24 1
1 {} {0.166993102306 0.585648151978 0.0955282109156} H10 25 1
1 {} {0.0972495909099 0.58553408887 0.285997320691} H11 26 1
1 {} {0.369453676268 0.560419991736 0.258343095626} H12 27 1
1 {} {0.351927717883 0.59930225235 0.409318230356} H13 28 1
1 {} {0.466262141464 0.423580987608 0.401653131918} H14 29 1
1 {} {0.444351914336 0.458672865561 0.252249620202} H15 30 1
1 {} {0.335937395215 0.374175163709 0.432420229929} H16 31 1
1 {} {0.406886965611 0.389102353129 0.511990161898} H17 32 1
1 {} {0.306681277778 0.477635472886 0.547153851124} H18 33 1
1 {} {0.354317482791 0.491534059327 0.602101981893} H19 34 1
1 {} {0.487082746443 0.570652787703 0.309204281345} H20 35 1
1 {} {0.470023420108 0.577872207407 0.41513082215} H21 36 1
6 {} {0.652523281172 0.637570876612 0.498670736235} C4 37 1
14 {} {0.613042515994 0.573741133249 0.450758592444} Si6 38 1
14 {} {0.650175593983 0.724234842999 0.453826950904} Si7 39 1
8 {} {0.61074475628 0.58201301704 0.341083073713} O5 40 1
8 {} {0.632724320664 0.499006852422 0.475014504347} O6 41 1
6 {} {0.555949862763 0.579862430697 0.499858933344} C5 42 1
6 {} {0.602587164312 0.774681320012 0.498527058598} C6 43 1
8 {} {0.645852195712 0.713478838384 0.343337320068} O7 44 1
8 {} {0.697786751339 0.765573392794 0.469481615737} O8 45 1
14 {} {0.64333710489 0.421121838151 0.447138171551} Si8 46 1
7 {} {0.598010285474 0.368938263257 0.465253033502} N4 47 1
14 {} {0.578437043958 0.319722916753 0.376736359169} Si9 48 1
14 {} {0.573357216044 0.365637864959 0.571766047082} Si10 49 1
7 {} {0.60854350249 0.38439598408 0.658704273} N5 50 1
7 {} {0.613493864731 0.257030075673 0.33947193081} N6 51 1
1 {} {0.648386307903 0.639124055329 0.571753214794} H22 52 1
1 {} {0.686580926526 0.618774839181 0.486215928576} H23 53 1
1 {} {0.623067302965 0.624396917457 0.319280840568} H24 54 1
1 {} {0.556111486907 0.569927817059 0.571927024948} H25 55 1
1 {} {0.533900946768 0.542939720892 0.468035711495} H26 56 1
1 {} {0.541511016791 0.629869399843 0.488959594836} H27 57 1
1 {} {0.601831883636 0.825107026964 0.469147402055} H28 58 1
1 {} {0.604642655019 0.780198039941 0.571462857572} H29 59 1
1 {} {0.570514081628 0.750507454194 0.483325065345} H30 60 1
1 {} {0.653888891885 0.750867679852 0.305391255789} H31 61 1
1 {} {0.698129612846 0.800627148627 0.514096753569} H32 62 1
1 {} {0.654888617456 0.416063255181 0.350385543556} H33 63 1
1 {} {0.682526061382 0.40074104599 0.501915980484} H34 64 1
1 {} {0.536684817528 0.28770840301 0.409609044112} H35 65 1
1 {} {0.570291096357 0.362585502285 0.29714616128} H36 66 1
1 {} {0.536158368282 0.415025401223 0.577929456471} H37 67 1
1 {} {0.556133031327 0.296221138708 0.583447641719} H38 68 1
1 {} {0.615130595043 0.432976741762 0.673645413337} H39 69 1
1 {} {0.635565734898 0.355279669606 0.671790225754} H40 70 1
1 {} {0.638118090589 0.268090714321 0.295205374444} H41 71 1
1 {} {0.623047895992 0.219264547912 0.380704078623} 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
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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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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end