iterations/neb0_image06_iter32.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_image06
@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 {} {0.215848790631 0.526735026744 0.327103130199} C1 1 1
14 {} {0.269685347123 0.489665299408 0.285255322271} Si1 2 1
14 {} {0.169155703074 0.535184189018 0.246215638344} Si2 3 1
8 {} {0.282283776484 0.522373483638 0.187203106091} O1 4 1
8 {} {0.309529125138 0.510454057388 0.356345079861} O2 5 1
6 {} {0.267842086392 0.39649179749 0.278581605084} C2 6 1
6 {} {0.137600916023 0.455492978185 0.228402944705} C3 7 1
8 {} {0.193648400418 0.561365701166 0.152086902338} O3 8 1
8 {} {0.1337216945 0.596091611837 0.273477195307} O4 9 1
14 {} {0.361025712328 0.539126450014 0.361343364924} Si3 10 1
7 {} {0.39531290993 0.475530075294 0.402747952968} N1 11 1
14 {} {0.44881171063 0.473816398159 0.358403260968} Si4 12 1
14 {} {0.375359598977 0.421607137592 0.486416572954} Si5 13 1
7 {} {0.346327401614 0.459563430379 0.571759084171} N2 14 1
7 {} {0.466719694604 0.5560852563 0.359253504102} N3 15 1
1 {} {0.204240363813 0.498165607768 0.385613777308} H1 16 1
1 {} {0.223730864835 0.577580895022 0.351182418468} H2 17 1
1 {} {0.256863032478 0.542955285417 0.156726203634} H3 18 1
1 {} {0.262642212236 0.373444617819 0.344360573271} H4 19 1
1 {} {0.299539261873 0.377433022896 0.251784978681} H5 20 1
1 {} {0.241046955988 0.379536648382 0.233827612747} H6 21 1
1 {} {0.111059125379 0.461765330379 0.178401238517} H7 22 1
1 {} {0.122039707773 0.437864246893 0.29064249185} H8 23 1
1 {} {0.159931155969 0.415571138065 0.204848627655} H9 24 1
1 {} {0.17509000327 0.584213258482 0.108831377921} H10 25 1
1 {} {0.105380612829 0.583698790817 0.299457674042} H11 26 1
1 {} {0.377481158739 0.558960840641 0.271529000327} H12 27 1
1 {} {0.360164968576 0.597884282385 0.422757862672} H13 28 1
1 {} {0.474424526792 0.423860842898 0.413489506889} H14 29 1
1 {} {0.451858809878 0.454129319584 0.262759003343} H15 30 1
1 {} {0.343964802219 0.372333566025 0.445887659354} H16 31 1
1 {} {0.4151137792 0.387593421855 0.525157434855} H17 32 1
1 {} {0.314745823596 0.476186499228 0.560387741138} H18 33 1
1 {} {0.362330798346 0.490194594899 0.61543441652} H19 34 1
1 {} {0.493758032451 0.56757933145 0.319947976299} H20 35 1
1 {} {0.470515983097 0.577617203679 0.42028365352} H21 36 1
6 {} {0.645881165299 0.639747220385 0.485448989396} C4 37 1
14 {} {0.606588678055 0.575917379171 0.43959596792} Si6 38 1
14 {} {0.64224000578 0.72605814129 0.440311053336} Si7 39 1
8 {} {0.601678127912 0.583987611305 0.329910836196} O5 40 1
8 {} {0.625364989318 0.500447938428 0.4616533552} O6 41 1
6 {} {0.551009864862 0.582276036176 0.49311089389} C5 42 1
6 {} {0.594412773291 0.776149826566 0.485171724218} C6 43 1
8 {} {0.638054867548 0.714796081086 0.329931448975} O7 44 1
8 {} {0.68965422601 0.767598375116 0.456062340364} O8 45 1
14 {} {0.63531080334 0.422409916943 0.434115120283} Si8 46 1
7 {} {0.589822048268 0.370384853768 0.45196793767} N4 47 1
14 {} {0.570366267887 0.32117551286 0.363733130182} Si9 48 1
14 {} {0.56509683687 0.367158958947 0.558734341993} Si10 49 1
7 {} {0.600528387745 0.385873545215 0.645150755848} N5 50 1
7 {} {0.605221984767 0.258376705076 0.325926403569} N6 51 1
1 {} {0.640557267802 0.640637414141 0.558202396402} H22 52 1
1 {} {0.67999882438 0.621299667585 0.473301079936} H23 53 1
1 {} {0.614512017614 0.625519947405 0.306310145801} H24 54 1
1 {} {0.550808632723 0.573821679772 0.565627306726} H25 55 1
1 {} {0.532067178944 0.541512884222 0.461805694385} H26 56 1
1 {} {0.534771578088 0.630119514977 0.478290829424} H27 57 1
1 {} {0.593660566214 0.82660947681 0.455807597446} H28 58 1
1 {} {0.596507323669 0.781740023281 0.558108737866} H29 59 1
1 {} {0.562278477323 0.75213314886 0.470127383182} H30 60 1
1 {} {0.645748237046 0.752330065273 0.291910917569} H31 61 1
1 {} {0.689938630214 0.802434975043 0.501022841406} H32 62 1
1 {} {0.646699292099 0.417582633172 0.337057695635} H33 63 1
1 {} {0.674513404833 0.402241293946 0.488827775124} H34 64 1
1 {} {0.528543129399 0.28925749093 0.396517035179} H35 65 1
1 {} {0.562141575672 0.364187297557 0.284007985136} H36 66 1
1 {} {0.528008239738 0.416427243725 0.565610964521} H37 67 1
1 {} {0.547966736736 0.297577665857 0.570363975699} H38 68 1
1 {} {0.606835387786 0.434509971275 0.66059231352} H39 69 1
1 {} {0.627478875932 0.356705069695 0.658771665032} H40 70 1
1 {} {0.629853398994 0.269546979273 0.281802123424} H41 71 1
1 {} {0.614763225039 0.220598791456 0.367011402237} 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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@end
@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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IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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