iterations/neb0_image07_iter52.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_image07
@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 {} {0.21998965849 0.526142299306 0.333844609678} C1 1 1
14 {} {0.273586242606 0.488866495108 0.292069996794} Si1 2 1
14 {} {0.173451551359 0.53462986548 0.25329889034} Si2 3 1
8 {} {0.28638998124 0.520227976477 0.193186290094} O1 4 1
8 {} {0.312118856121 0.51155413903 0.364270813411} O2 5 1
6 {} {0.272226806978 0.395507439025 0.286066715023} C2 6 1
6 {} {0.142120483852 0.454868662669 0.235573823484} C3 7 1
8 {} {0.197885509714 0.561441326101 0.159663683989} O3 8 1
8 {} {0.13801098678 0.595046507624 0.281626144524} O4 9 1
14 {} {0.364100336326 0.537828882631 0.367393896351} Si3 10 1
7 {} {0.396499166092 0.471485871794 0.406121844464} N1 11 1
14 {} {0.447048538964 0.470065736115 0.350332747145} Si4 12 1
14 {} {0.378977363238 0.419925398976 0.493238549214} Si5 13 1
7 {} {0.350382032099 0.458086359787 0.579620945137} N2 14 1
7 {} {0.453975389092 0.558411037716 0.332642177565} N3 15 1
1 {} {0.208692562317 0.497524181752 0.392537524327} H1 16 1
1 {} {0.228435708611 0.576774314381 0.358014635935} H2 17 1
1 {} {0.261308335398 0.542164659889 0.163148794746} H3 18 1
1 {} {0.266978561366 0.372306448092 0.351755843923} H4 19 1
1 {} {0.303961498049 0.376468077126 0.259313675754} H5 20 1
1 {} {0.245491467695 0.378677194512 0.241134397134} H6 21 1
1 {} {0.115587403843 0.461121184708 0.185589630391} H7 22 1
1 {} {0.126519152795 0.43744565139 0.297895794391} H8 23 1
1 {} {0.164340290155 0.414730838719 0.212252081554} H9 24 1
1 {} {0.179124442431 0.583802912374 0.115895975664} H10 25 1
1 {} {0.109615847863 0.582053317246 0.307375639275} H11 26 1
1 {} {0.380020815647 0.557571820819 0.277633502002} H12 27 1
1 {} {0.365062728131 0.596565317357 0.429848456905} H13 28 1
1 {} {0.478413532384 0.433174171334 0.411726305982} H14 29 1
1 {} {0.452311210389 0.439186478147 0.26066034452} H15 30 1
1 {} {0.347309141897 0.368930389459 0.455287357742} H16 31 1
1 {} {0.419357209357 0.386677138354 0.532224967376} H17 32 1
1 {} {0.31905911113 0.475558277064 0.568172853302} H18 33 1
1 {} {0.366258266932 0.489445015746 0.622734616929} H19 34 1
1 {} {0.487629923498 0.564027434777 0.318337785229} H20 35 1
1 {} {0.445029459392 0.58426148426 0.393528768854} H21 36 1
6 {} {0.648708059764 0.641959954532 0.478722970062} C4 37 1
14 {} {0.608171471142 0.578757913602 0.439255752907} Si6 38 1
14 {} {0.639463160861 0.727818819045 0.432554595403} Si7 39 1
8 {} {0.594476998531 0.587028820616 0.333982758321} O5 40 1
8 {} {0.625306199212 0.501603212027 0.454890372526} O6 41 1
6 {} {0.557502060244 0.583175787409 0.50841563644} C5 42 1
6 {} {0.590375211027 0.776465055922 0.478009002548} C6 43 1
8 {} {0.633609459679 0.716201382617 0.322565894103} O7 44 1
8 {} {0.686188242049 0.772430478709 0.446674046796} O8 45 1
14 {} {0.631838763536 0.422848382521 0.427542428585} Si8 46 1
7 {} {0.585514447671 0.371239881537 0.444406644802} N4 47 1
14 {} {0.566050552047 0.322013245367 0.35645526497} Si9 48 1
14 {} {0.561238321346 0.367405590597 0.552369957641} Si10 49 1
7 {} {0.59728448761 0.38654009114 0.637966300203} N5 50 1
7 {} {0.600248666575 0.258980721308 0.317913652495} N6 51 1
1 {} {0.639902326278 0.642508439292 0.550186029663} H22 52 1
1 {} {0.684103733472 0.628241872899 0.469502173063} H23 53 1
1 {} {0.607521100642 0.624551618068 0.301599258894} H24 54 1
1 {} {0.559719886835 0.585757932778 0.581527553333} H25 55 1
1 {} {0.54678419237 0.533398196527 0.486000249764} H26 56 1
1 {} {0.535658823124 0.622673566417 0.483031229562} H27 57 1
1 {} {0.589423306264 0.827085293644 0.448511612103} H28 58 1
1 {} {0.592201710781 0.782630997 0.550984516902} H29 59 1
1 {} {0.558016381383 0.752886530676 0.462894857177} H30 60 1
1 {} {0.641056626765 0.753024392371 0.28335458556} H31 61 1
1 {} {0.685857990674 0.805096836232 0.494246054266} H32 62 1
1 {} {0.642312266337 0.417804659355 0.329660727173} H33 63 1
1 {} {0.670807936508 0.401756511983 0.482104732524} H34 64 1
1 {} {0.524148653787 0.289757100436 0.389590734294} H35 65 1
1 {} {0.557756945025 0.365092759199 0.27692527593} H36 66 1
1 {} {0.524175376105 0.417035602851 0.561669574925} H37 67 1
1 {} {0.54371063263 0.297932334194 0.563311113593} H38 68 1
1 {} {0.602337742293 0.434517432101 0.653920639443} H39 69 1
1 {} {0.623639571944 0.357716986006 0.65226875788} H40 70 1
1 {} {0.625242246631 0.270129531905 0.274068603744} H41 71 1
1 {} {0.610054711159 0.220680678051 0.358704390214} 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
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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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Color string {{#65d9f0}}
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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