iterations/neb0_image07_iter63.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 {} {0.221585868541 0.525812721407 0.336942342204} C1 1 1
14 {} {0.274442649353 0.488055457397 0.294867610306} Si1 2 1
14 {} {0.175249450248 0.534673231133 0.256936365189} Si2 3 1
8 {} {0.28805464484 0.51801382893 0.195927874759} O1 4 1
8 {} {0.310032201944 0.513809999446 0.371038670492} O2 5 1
6 {} {0.274457831465 0.394936120369 0.290252076504} C2 6 1
6 {} {0.144365857209 0.454509416122 0.239015334368} C3 7 1
8 {} {0.199950903848 0.561985120842 0.163812139027} O3 8 1
8 {} {0.139740831833 0.594539325822 0.286256702292} O4 9 1
14 {} {0.362259172622 0.53534323331 0.370153613322} Si3 10 1
7 {} {0.394460932623 0.466991760895 0.4020692734} N1 11 1
14 {} {0.443161214861 0.468322885207 0.341598918306} Si4 12 1
14 {} {0.379830678817 0.417710845153 0.494963311416} Si5 13 1
7 {} {0.352746492044 0.457729554236 0.581232715174} N2 14 1
7 {} {0.444678925271 0.553818659464 0.316855385026} N3 15 1
1 {} {0.210898971119 0.497327664146 0.396013550605} H1 16 1
1 {} {0.230948445328 0.57605572509 0.360851755853} H2 17 1
1 {} {0.26366405748 0.541581109268 0.165988664442} H3 18 1
1 {} {0.269142509508 0.371740081847 0.355856910666} H4 19 1
1 {} {0.306203423202 0.375945455696 0.263563482035} H5 20 1
1 {} {0.247856601912 0.377721724259 0.245094595745} H6 21 1
1 {} {0.117843631067 0.460732666305 0.189038346926} H7 22 1
1 {} {0.128826176 0.437528439582 0.301617580887} H8 23 1
1 {} {0.166572008968 0.414249871088 0.216020919465} H9 24 1
1 {} {0.180951607332 0.583908627556 0.119606614317} H10 25 1
1 {} {0.111518975307 0.580482511593 0.312212263577} H11 26 1
1 {} {0.376211275026 0.556157994051 0.279172110789} H12 27 1
1 {} {0.36816625097 0.593689008207 0.432192952181} H13 28 1
1 {} {0.480565600687 0.448088908333 0.400220022031} H14 29 1
1 {} {0.446984220189 0.423198881267 0.259872076283} H15 30 1
1 {} {0.348495223503 0.365285306711 0.46469623277} H16 31 1
1 {} {0.420569511108 0.387199621494 0.534491354673} H17 32 1
1 {} {0.321275018595 0.474711486017 0.572466654077} H18 33 1
1 {} {0.368463967447 0.488105852346 0.625599112763} H19 34 1
1 {} {0.477652886328 0.571842445856 0.317175505144} H20 35 1
1 {} {0.426586393481 0.587118169369 0.342284398017} H21 36 1
6 {} {0.654086013989 0.64435958332 0.475338906941} C4 37 1
14 {} {0.611352246388 0.578155668043 0.443097196981} Si6 38 1
14 {} {0.640402572062 0.729665954463 0.428722491195} Si7 39 1
8 {} {0.588969876193 0.589421149706 0.341945148835} O5 40 1
8 {} {0.630705040937 0.501729390899 0.451870150799} O6 41 1
6 {} {0.564896286702 0.581169185819 0.523799934096} C5 42 1
6 {} {0.589460080556 0.775464430146 0.473936490983} C6 43 1
8 {} {0.632792295128 0.717670120768 0.319044075668} O7 44 1
8 {} {0.68425473841 0.78026000752 0.439529911469} O8 45 1
14 {} {0.63142012839 0.42261502353 0.42407806969} Si8 46 1
7 {} {0.583945516809 0.373879870617 0.441823740154} N4 47 1
14 {} {0.563837804853 0.322703716365 0.353312446808} Si9 48 1
14 {} {0.559308172724 0.367531939774 0.547544222118} Si10 49 1
7 {} {0.595703026391 0.386181322651 0.635327523554} N5 50 1
7 {} {0.59778895439 0.259781873822 0.314117693709} N6 51 1
1 {} {0.647036872684 0.646925454672 0.547778585401} H22 52 1
1 {} {0.690454561124 0.6383684579 0.471822399665} H23 53 1
1 {} {0.601831279783 0.623920462836 0.303310017816} H24 54 1
1 {} {0.57331091566 0.597234654337 0.589579514849} H25 55 1
1 {} {0.552088295127 0.528580449535 0.52654913315} H26 56 1
1 {} {0.537263553171 0.609969308445 0.496161580478} H27 57 1
1 {} {0.587798662762 0.82605396914 0.444463654826} H28 58 1
1 {} {0.590372344016 0.782698882859 0.546622663671} H29 59 1
1 {} {0.557006725156 0.752196659551 0.458592810301} H30 60 1
1 {} {0.638397719875 0.753826847773 0.27773277321} H31 61 1
1 {} {0.684441282102 0.808916953385 0.490607633049} H32 62 1
1 {} {0.640254412913 0.416559899038 0.326124346198} H33 63 1
1 {} {0.669589578762 0.397991701832 0.477970248997} H34 64 1
1 {} {0.521981252373 0.290246448715 0.385921177056} H35 65 1
1 {} {0.555303631146 0.365764441243 0.273007825248} H36 66 1
1 {} {0.522812372072 0.416583968943 0.560345396037} H37 67 1
1 {} {0.541938052818 0.297948829267 0.559509458751} H38 68 1
1 {} {0.600330091712 0.434745810184 0.651647574368} H39 69 1
1 {} {0.622917614692 0.358106771406 0.649574540788} H40 70 1
1 {} {0.622351530037 0.270510710265 0.269570749408} H41 71 1
1 {} {0.606859925927 0.220639209027 0.353470407029} 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
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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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@data
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Color string {{#65d9f0}}
Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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