iterations/neb0_image04_iter43.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 {} {0.210834365603 0.527814407453 0.318502286731} C1 1 1
14 {} {0.264492512375 0.49030422264 0.276988810747} Si1 2 1
14 {} {0.164226505549 0.536054661315 0.237767702785} Si2 3 1
8 {} {0.276666754827 0.521437862424 0.177866200702} O1 4 1
8 {} {0.304424653718 0.511500079688 0.34751241232} O2 5 1
6 {} {0.262621476241 0.397195012803 0.270604562105} C2 6 1
6 {} {0.132512817052 0.456478247333 0.220396783904} C3 7 1
8 {} {0.188472263785 0.562255975728 0.143537296287} O3 8 1
8 {} {0.128887841262 0.596530555846 0.266248269454} O4 9 1
14 {} {0.355878042928 0.540382676716 0.353553113005} Si3 10 1
7 {} {0.390101990484 0.476876004324 0.394959336225} N1 11 1
14 {} {0.443336926505 0.474182646986 0.349853327512} Si4 12 1
14 {} {0.370376009052 0.422579812595 0.478077790457} Si5 13 1
7 {} {0.341023158727 0.460209681574 0.563361855275} N2 14 1
7 {} {0.461460659502 0.556474694452 0.350001425403} N3 15 1
1 {} {0.199206795974 0.499207440383 0.376922820195} H1 16 1
1 {} {0.218958806324 0.578620885603 0.342394892623} H2 17 1
1 {} {0.251729239901 0.543873679669 0.147864819102} H3 18 1
1 {} {0.257330118384 0.373756038871 0.336007822053} H4 19 1
1 {} {0.294261627194 0.37785333175 0.243977192372} H5 20 1
1 {} {0.235855298381 0.380490022008 0.225699641738} H6 21 1
1 {} {0.106051589172 0.463090104437 0.170282225873} H7 22 1
1 {} {0.116837731988 0.439092847914 0.282703605638} H8 23 1
1 {} {0.154693153985 0.416359412137 0.196862944363} H9 24 1
1 {} {0.169742967128 0.585442356446 0.10061632359} H10 25 1
1 {} {0.10032360794 0.583965490033 0.291648751378} H11 26 1
1 {} {0.372444467529 0.560201097598 0.264248023015} H12 27 1
1 {} {0.354947459228 0.598843772698 0.414720185687} H13 28 1
1 {} {0.469238064746 0.424758386603 0.404807025855} H14 29 1
1 {} {0.446515416296 0.45468271523 0.254670437104} H15 30 1
1 {} {0.339063804412 0.373400102166 0.437318586775} H16 31 1
1 {} {0.41012934991 0.388382281457 0.516443314037} H17 32 1
1 {} {0.309528905961 0.476820952493 0.551875123429} H18 33 1
1 {} {0.356893651267 0.491160737866 0.606956917981} H19 34 1
1 {} {0.489256930202 0.567759188711 0.312448588624} H20 35 1
1 {} {0.465716784455 0.578288089875 0.410581479334} H21 36 1
6 {} {0.6509453688 0.639020555147 0.493509257242} C4 37 1
14 {} {0.611796625565 0.575228093104 0.448177821171} Si6 38 1
14 {} {0.647366222908 0.725252400251 0.448272055265} Si7 39 1
8 {} {0.605723223583 0.583492216702 0.338577269651} O5 40 1
8 {} {0.631125151609 0.499977885167 0.470564016712} O6 41 1
6 {} {0.55661919693 0.581376516895 0.502880745514} C5 42 1
6 {} {0.599536601305 0.775557602466 0.493120504506} C6 43 1
8 {} {0.643903962852 0.713700935221 0.337818352688} O7 44 1
8 {} {0.694589515682 0.767378455254 0.464076659216} O8 45 1
14 {} {0.640579336942 0.421710440057 0.442831465173} Si8 46 1
7 {} {0.594899488354 0.369997377752 0.460636339057} N4 47 1
14 {} {0.575413780491 0.320562181176 0.371617577928} Si9 48 1
14 {} {0.570208371908 0.3659854877 0.566870264324} Si10 49 1
7 {} {0.605495030176 0.38487937488 0.653895103934} N5 50 1
7 {} {0.610168556854 0.257781324824 0.333802677218} N6 51 1
1 {} {0.645937445177 0.639821730566 0.566342927911} H22 52 1
1 {} {0.685086109307 0.621037547291 0.48124823481} H23 53 1
1 {} {0.619414178601 0.624245288006 0.314544723879} H24 54 1
1 {} {0.555586091033 0.573151373547 0.57536853165} H25 55 1
1 {} {0.538092962599 0.540255709408 0.471206550793} H26 56 1
1 {} {0.540010552427 0.629050590449 0.486974408881} H27 57 1
1 {} {0.598735980392 0.826059082195 0.463722107892} H28 58 1
1 {} {0.601612128136 0.781141678708 0.566160017098} H29 59 1
1 {} {0.56730965789 0.751678824971 0.478366207389} H30 60 1
1 {} {0.650970015811 0.751434814309 0.299733797639} H31 61 1
1 {} {0.695070901611 0.801710792234 0.509260259395} H32 62 1
1 {} {0.651881382443 0.416970787715 0.345899638889} H33 63 1
1 {} {0.679805397503 0.40134379643 0.497743634003} H34 64 1
1 {} {0.533649179441 0.288762929818 0.40427816339} H35 65 1
1 {} {0.567107761197 0.363345715385 0.291957845901} H36 66 1
1 {} {0.532782057766 0.414940542139 0.574125959695} H37 67 1
1 {} {0.553452844884 0.296132852307 0.578378870084} H38 68 1
1 {} {0.612002758242 0.433764371994 0.668264083898} H39 69 1
1 {} {0.632684999789 0.356110828796 0.667323125377} H40 70 1
1 {} {0.634662579282 0.26865069637 0.289398095271} H41 71 1
1 {} {0.619410574934 0.219466584383 0.37457898106} 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
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
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@data
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Color string {{#65d9f0}}
Criteria string {{}}
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Table string {{}}
Type string atom
UseColor int 0
@end
@data
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