iterations/neb0_image09_iter75.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_image09
@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 {} {0.223042005528 0.524622209252 0.338524669344} C1 1 1
14 {} {0.277141011599 0.486792693685 0.297954490207} Si1 2 1
14 {} {0.175433056047 0.534058976831 0.256812614601} Si2 3 1
8 {} {0.288175610395 0.522471884248 0.201995868092} O1 4 1
8 {} {0.327959342547 0.504550638217 0.351387661716} O2 5 1
6 {} {0.273575731843 0.396159388591 0.288707623574} C2 6 1
6 {} {0.142953953722 0.454635372342 0.238044196734} C3 7 1
8 {} {0.199096057652 0.55940749678 0.160708821301} O3 8 1
8 {} {0.138571492422 0.595443631465 0.281259018184} O4 9 1
14 {} {0.37685958905 0.547626873582 0.374927228723} Si3 10 1
7 {} {0.410324228026 0.487549795916 0.417465354463} N1 11 1
14 {} {0.467752737681 0.482143674533 0.378520677035} Si4 12 1
14 {} {0.38138469236 0.420351221261 0.500575220287} Si5 13 1
7 {} {0.351565089931 0.465323925714 0.583965317546} N2 14 1
7 {} {0.485339896447 0.547791082325 0.440555204248} N3 15 1
1 {} {0.20897325751 0.497050982329 0.396372692271} H1 16 1
1 {} {0.22841634237 0.577260764316 0.361823455446} H2 17 1
1 {} {0.263862971243 0.541633222987 0.169325245821} H3 18 1
1 {} {0.268892969966 0.372524647503 0.353116151895} H4 19 1
1 {} {0.305205012912 0.377714179061 0.262078550668} H5 20 1
1 {} {0.24780911868 0.378366093802 0.244941402213} H6 21 1
1 {} {0.116327241347 0.459430679602 0.187545759906} H7 22 1
1 {} {0.127917348873 0.436083165501 0.300675428467} H8 23 1
1 {} {0.166391432716 0.415537556114 0.214756999594} H9 24 1
1 {} {0.181781823253 0.583085197062 0.117831085717} H10 25 1
1 {} {0.11113015214 0.584575809315 0.308843536836} H11 26 1
1 {} {0.398561582592 0.585653992357 0.280743778938} H12 27 1
1 {} {0.365806854105 0.598254935667 0.433945681264} H13 28 1
1 {} {0.477245685066 0.40326256652 0.433903917692} H14 29 1
1 {} {0.465489024864 0.491474732692 0.29439933168} H15 30 1
1 {} {0.349563676001 0.370979385843 0.446335104941} H16 31 1
1 {} {0.426481677293 0.385434105724 0.534035458478} H17 32 1
1 {} {0.316007524455 0.472532455984 0.562830739614} H18 33 1
1 {} {0.374871729937 0.489178185869 0.626803538276} H19 34 1
1 {} {0.51079618242 0.542299066086 0.332704521243} H20 35 1
1 {} {0.50069089306 0.53558263896 0.475996250702} H21 36 1
6 {} {0.624576735602 0.663333229313 0.478649312861} C4 37 1
14 {} {0.596133375528 0.577541021227 0.439194919443} Si6 38 1
14 {} {0.625528161184 0.739474895756 0.427457557579} Si7 39 1
8 {} {0.606521140306 0.58061922483 0.306935504967} O5 40 1
8 {} {0.606513683123 0.500102873482 0.438700276262} O6 41 1
6 {} {0.530664046899 0.589522133659 0.468458397707} C5 42 1
6 {} {0.587511982088 0.778418482999 0.476766295365} C6 43 1
8 {} {0.63304172607 0.708908008349 0.319389734363} O7 44 1
8 {} {0.680234026869 0.749124015088 0.452404435258} O8 45 1
14 {} {0.627199805595 0.41597830514 0.423486002696} Si8 46 1
7 {} {0.580358569418 0.367856631031 0.439242348431} N4 47 1
14 {} {0.565183800389 0.322187728039 0.354336334066} Si9 48 1
14 {} {0.558709994173 0.371216443236 0.547907657713} Si10 49 1
7 {} {0.593149983793 0.387208163935 0.635677025344} N5 50 1
7 {} {0.599574004684 0.261445917249 0.318732378291} N6 51 1
1 {} {0.616718791079 0.635645158229 0.552026222812} H22 52 1
1 {} {0.656710817324 0.594303791644 0.432976167428} H23 53 1
1 {} {0.613756528712 0.62787199098 0.296742123767} H24 54 1
1 {} {0.514773859037 0.552353866452 0.535241796613} H25 55 1
1 {} {0.521741141768 0.554412241703 0.380337247465} H26 56 1
1 {} {0.529326738189 0.660381529076 0.459849149201} H27 57 1
1 {} {0.589998523449 0.825804107516 0.445563821553} H28 58 1
1 {} {0.591188942641 0.781796161324 0.54928728968} H29 59 1
1 {} {0.558773996694 0.750209765492 0.460148291937} H30 60 1
1 {} {0.640419187358 0.752261578951 0.292484399459} H31 61 1
1 {} {0.68286190625 0.799314775271 0.488351696389} H32 62 1
1 {} {0.641251352171 0.421842259513 0.32620057357} H33 63 1
1 {} {0.66846643629 0.403748823823 0.479289407659} H34 64 1
1 {} {0.524457568479 0.294095959957 0.387806344741} H35 65 1
1 {} {0.55613312304 0.366232290473 0.274364636208} H36 66 1
1 {} {0.521210820273 0.416219598763 0.545498426554} H37 67 1
1 {} {0.542496107598 0.301099484218 0.558357940587} H38 68 1
1 {} {0.600944128699 0.437367484018 0.651414220183} H39 69 1
1 {} {0.618553233413 0.357580576407 0.644372074099} H40 70 1
1 {} {0.623484046231 0.271552339427 0.272890798606} H41 71 1
1 {} {0.608112554571 0.223428808941 0.358854779164} 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
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@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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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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