iterations/neb0_image06_iter4.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 {} {0.21542946609 0.526805044189 0.326598565371} C1 1 1
14 {} {0.269377771668 0.489830207336 0.284773118695} Si1 2 1
14 {} {0.168732208552 0.535304918091 0.245609062935} Si2 3 1
8 {} {0.281984967519 0.52301241952 0.186995121206} O1 4 1
8 {} {0.309333815426 0.510118365978 0.355745300739} O2 5 1
6 {} {0.26740142259 0.396642852374 0.27774290259} C2 6 1
6 {} {0.137195690318 0.455591453675 0.227847496087} C3 7 1
8 {} {0.193236548876 0.561136414038 0.151330439283} O3 8 1
8 {} {0.133382481647 0.596448083647 0.272486256055} O4 9 1
14 {} {0.360846190113 0.539002584934 0.360845639001} Si3 10 1
7 {} {0.39561408735 0.476107503662 0.402436741436} N1 11 1
14 {} {0.449791166855 0.474568289383 0.361345461464} Si4 12 1
14 {} {0.3751463344 0.421977198519 0.485348512275} Si5 13 1
7 {} {0.346076259184 0.459719481346 0.570647888009} N2 14 1
7 {} {0.47139948949 0.554118379055 0.367121994042} N3 15 1
1 {} {0.203822543959 0.498203294035 0.38508843384} H1 16 1
1 {} {0.223259380503 0.577631767697 0.350790258727} H2 17 1
1 {} {0.256427386042 0.543029355241 0.156260404795} H3 18 1
1 {} {0.26224874305 0.373689291253 0.343614669334} H4 19 1
1 {} {0.299128945688 0.377644507973 0.250959152472} H5 20 1
1 {} {0.240629322733 0.379537491516 0.233044731229} H6 21 1
1 {} {0.11068112979 0.461761728093 0.177800333815} H7 22 1
1 {} {0.121668646668 0.437829815587 0.290029361487} H8 23 1
1 {} {0.159612828287 0.415790208096 0.204226213896} H9 24 1
1 {} {0.174756684425 0.584221101306 0.108103793445} H10 25 1
1 {} {0.105013640482 0.58410371425 0.298574232589} H11 26 1
1 {} {0.377213292004 0.558999434306 0.270922301988} H12 27 1
1 {} {0.359691296194 0.597877408326 0.42188897036} H13 28 1
1 {} {0.474042467818 0.422197644935 0.41422737677} H14 29 1
1 {} {0.452134387902 0.457227067701 0.264834165573} H15 30 1
1 {} {0.343702136781 0.372743937701 0.444990551441} H16 31 1
1 {} {0.414658379623 0.38767022376 0.524553313924} H17 32 1
1 {} {0.314452652789 0.476207046968 0.559723680815} H18 33 1
1 {} {0.362076471983 0.490102579307 0.614659927886} H19 34 1
1 {} {0.49484396376 0.569258725561 0.321762651359} H20 35 1
1 {} {0.477406328238 0.576516110623 0.427125905247} H21 36 1
6 {} {0.644770671695 0.638984747259 0.486059700948} C4 37 1
14 {} {0.605317871145 0.575192640537 0.438380408888} Si6 38 1
14 {} {0.642417781119 0.725658634433 0.441249696299} Si7 39 1
8 {} {0.602946820587 0.583425608991 0.328478149738} O5 40 1
8 {} {0.624954551322 0.50048277417 0.462460340711} O6 41 1
6 {} {0.54855306984 0.581250236598 0.487902108031} C5 42 1
6 {} {0.59482185881 0.776115974055 0.485943112687} C6 43 1
8 {} {0.638090238971 0.714887811318 0.330757850036} O7 44 1
8 {} {0.690005454277 0.766997434922 0.456914781549} O8 45 1
14 {} {0.635542323177 0.422477116788 0.434468146963} Si8 46 1
7 {} {0.590282577072 0.370446819291 0.45294839381} N4 47 1
14 {} {0.570750637336 0.320983119182 0.364091897854} Si9 48 1
14 {} {0.565424233743 0.367030068177 0.558704697772} Si10 49 1
7 {} {0.600877586362 0.385846657674 0.646208639966} N5 50 1
7 {} {0.60569655614 0.258497044802 0.326893052729} N6 51 1
1 {} {0.640619535157 0.640547648526 0.559172126608} H22 52 1
1 {} {0.678823319263 0.620211116333 0.473643577368} H23 53 1
1 {} {0.61531003773 0.62584091675 0.30670028926} H24 54 1
1 {} {0.548416165696 0.571415371028 0.559461494448} H25 55 1
1 {} {0.526712868092 0.54431705135 0.455975889918} H26 56 1
1 {} {0.533787337304 0.631331501506 0.476427513752} H27 57 1
1 {} {0.594066863604 0.826532571443 0.456574881658} H28 58 1
1 {} {0.596879356669 0.78162402542 0.558892606942} H29 59 1
1 {} {0.56274908858 0.751938253153 0.47075428715} H30 60 1
1 {} {0.646126499768 0.752296160153 0.292815854954} H31 61 1
1 {} {0.690366880959 0.802054033612 0.50152273016} H32 62 1
1 {} {0.647128403751 0.417499058613 0.337823794242} H33 63 1
1 {} {0.67476662875 0.402180971455 0.48936578703} H34 64 1
1 {} {0.528921514393 0.289148957361 0.39705477294} H35 65 1
1 {} {0.562526075183 0.364030402588 0.284580721976} H36 66 1
1 {} {0.528420082462 0.416443813509 0.565448045171} H37 67 1
1 {} {0.548379074501 0.297651290673 0.57093416634} H38 68 1
1 {} {0.607364091877 0.434429527948 0.66111998517} H39 69 1
1 {} {0.627820117153 0.35668486094 0.659259060696} H40 70 1
1 {} {0.630345528451 0.26951914292 0.282652122486} H41 71 1
1 {} {0.615277632967 0.220703943769 0.368112503316} 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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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end