iterations/neb0_image06_iter76.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 {} {0.215359695584 0.526748286467 0.32683381926} C1 1 1
14 {} {0.268344693233 0.489138591231 0.284245276584} Si1 2 1
14 {} {0.168696193352 0.535430839302 0.245693979475} Si2 3 1
8 {} {0.282029514639 0.523863826824 0.188065187597} O1 4 1
8 {} {0.307502484064 0.50882539023 0.355925156033} O2 5 1
6 {} {0.26724036289 0.396570651316 0.277405648243} C2 6 1
6 {} {0.136875018808 0.455624248859 0.22777437095} C3 7 1
8 {} {0.193003770189 0.561004027448 0.150846834918} O3 8 1
8 {} {0.132972084778 0.596363622806 0.271959543551} O4 9 1
14 {} {0.360238429779 0.538505451774 0.361605941678} Si3 10 1
7 {} {0.39468645073 0.475315995074 0.404529683251} N1 11 1
14 {} {0.449822309145 0.471490718964 0.363929231409} Si4 12 1
14 {} {0.374638766207 0.42181660761 0.487884622142} Si5 13 1
7 {} {0.345758660386 0.461043152102 0.570361133742} N2 14 1
7 {} {0.476642560766 0.554292787258 0.365642658783} N3 15 1
1 {} {0.203463666803 0.498088466984 0.385056174289} H1 16 1
1 {} {0.223011690236 0.577842414869 0.350869461523} H2 17 1
1 {} {0.256315091378 0.543021442468 0.156355580076} H3 18 1
1 {} {0.262209956955 0.374033779114 0.343234220503} H4 19 1
1 {} {0.299012075245 0.377998233599 0.250885847155} H5 20 1
1 {} {0.240695950591 0.379596307296 0.233169624311} H6 21 1
1 {} {0.110341230682 0.461585282265 0.177370145539} H7 22 1
1 {} {0.121477109455 0.437581859778 0.290224454368} H8 23 1
1 {} {0.159838348998 0.416206476496 0.204166349769} H9 24 1
1 {} {0.174788659969 0.584138609556 0.108015226484} H10 25 1
1 {} {0.105033524257 0.584850705095 0.298091377437} H11 26 1
1 {} {0.375941395858 0.559266582017 0.26976791418} H12 27 1
1 {} {0.359785007343 0.597569867431 0.421379976175} H13 28 1
1 {} {0.475831184356 0.417960656607 0.419069122896} H14 29 1
1 {} {0.452483394937 0.462799222758 0.268217964292} H15 30 1
1 {} {0.343703700299 0.37292503323 0.443698688165} H16 31 1
1 {} {0.415061448235 0.388060855725 0.522814350256} H17 32 1
1 {} {0.313827641743 0.475671731331 0.558520902183} H18 33 1
1 {} {0.363092110773 0.489411331416 0.613927376336} H19 34 1
1 {} {0.49884961269 0.573409391688 0.319119136729} H20 35 1
1 {} {0.481048663937 0.576640340588 0.435432033211} H21 36 1
6 {} {0.642728212384 0.642113602638 0.486326516227} C4 37 1
14 {} {0.605345913481 0.574781592833 0.437368626985} Si6 38 1
14 {} {0.641410172219 0.727129377478 0.440424459885} Si7 39 1
8 {} {0.603902972511 0.582254378672 0.325256665092} O5 40 1
8 {} {0.624584716113 0.499039332448 0.461287093314} O6 41 1
6 {} {0.547275458495 0.582147845243 0.485388841254} C5 42 1
6 {} {0.595251326312 0.77586895295 0.486507593235} C6 43 1
8 {} {0.638275408202 0.714279022799 0.331502772131} O7 44 1
8 {} {0.689174434823 0.765131352189 0.456964477116} O8 45 1
14 {} {0.635654824666 0.420672045449 0.435730910508} Si8 46 1
7 {} {0.589760399871 0.369586768196 0.450306845961} N4 47 1
14 {} {0.572452086527 0.321553945715 0.366693476883} Si9 48 1
14 {} {0.5655434714 0.368539195035 0.560193760889} Si10 49 1
7 {} {0.601178920393 0.386157166793 0.645815360653} N5 50 1
7 {} {0.605396498445 0.258667686514 0.327143355619} N6 51 1
1 {} {0.64028666724 0.640830709152 0.560076712069} H22 52 1
1 {} {0.67504004108 0.617067078939 0.470586405882} H23 53 1
1 {} {0.61633633526 0.627370465676 0.306489995721} H24 54 1
1 {} {0.545663237965 0.56815469868 0.557599941306} H25 55 1
1 {} {0.526459208809 0.545299438982 0.453593319099} H26 56 1
1 {} {0.532486161901 0.634910561672 0.475186964243} H27 57 1
1 {} {0.594684695787 0.825722281995 0.456551306836} H28 58 1
1 {} {0.596975897777 0.781340721096 0.559439368928} H29 59 1
1 {} {0.563772938147 0.750953577207 0.470660371154} H30 60 1
1 {} {0.646092360457 0.752322326595 0.294390778248} H31 61 1
1 {} {0.690505742245 0.801869353146 0.501376179472} H32 62 1
1 {} {0.647455247579 0.41785131989 0.337358142039} H33 63 1
1 {} {0.674782139742 0.401782389976 0.488947362241} H34 64 1
1 {} {0.529203323923 0.289857210208 0.397444283141} H35 65 1
1 {} {0.56237926469 0.36445689067 0.284276965327} H36 66 1
1 {} {0.528644148551 0.416242500815 0.564817780255} H37 67 1
1 {} {0.548698233669 0.297584218469 0.570732700176} H38 68 1
1 {} {0.607198454493 0.433683605626 0.660795493514} H39 69 1
1 {} {0.627555707526 0.356580289374 0.658769605155} H40 70 1
1 {} {0.630603774832 0.269831280034 0.282796580462} H41 71 1
1 {} {0.615296972471 0.220976949397 0.368918200264} 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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Color string {{#65d9f0}}
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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