iterations/neb0_image07_iter1.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 {} {0.217987231894 0.526325656315 0.33073165243} C1 1 1
14 {} {0.271928372377 0.489360548983 0.288880971596} Si1 2 1
14 {} {0.171281087173 0.53485084491 0.249761967869} Si2 3 1
8 {} {0.284552260736 0.522574529911 0.191141676762} O1 4 1
8 {} {0.311872173535 0.509627859058 0.359900406479} O2 5 1
6 {} {0.269952881965 0.396162332467 0.281871168074} C2 6 1
6 {} {0.139754505106 0.455123147334 0.231980726553} C3 7 1
8 {} {0.195784671648 0.560643644058 0.155457914621} O3 8 1
8 {} {0.135935845674 0.596019173292 0.276590376103} O4 9 1
14 {} {0.36337153454 0.538537928575 0.364947339271} Si3 10 1
7 {} {0.398117635594 0.47563096283 0.406582746476} N1 11 1
14 {} {0.452566187497 0.474106439285 0.36575035243} Si4 12 1
14 {} {0.377731881283 0.421444404279 0.489382073283} Si5 13 1
7 {} {0.348618731501 0.459278300096 0.574788467075} N2 14 1
7 {} {0.474538172849 0.553840768643 0.371936401709} N3 15 1
1 {} {0.206368513655 0.497733054265 0.38923921261} H1 16 1
1 {} {0.225800867412 0.57716451127 0.354934199749} H2 17 1
1 {} {0.258969508835 0.542560617159 0.160400523053} H3 18 1
1 {} {0.264797163354 0.373228903351 0.347759389207} H4 19 1
1 {} {0.301678730103 0.377190647009 0.25507332711} H5 20 1
1 {} {0.243176781688 0.379066408023 0.237158224783} H6 21 1
1 {} {0.113232170342 0.461284053398 0.181932326119} H7 22 1
1 {} {0.12422163633 0.437357986364 0.294151415507} H8 23 1
1 {} {0.162162155394 0.415324558846 0.208354450857} H9 24 1
1 {} {0.177307125203 0.583755552457 0.112216829488} H10 25 1
1 {} {0.107558790477 0.583641353514 0.302698736612} H11 26 1
1 {} {0.379770102653 0.558526578022 0.275012706487} H12 27 1
1 {} {0.362240265622 0.597424049436 0.426038470668} H13 28 1
1 {} {0.476576194527 0.421677058399 0.418366518796} H14 29 1
1 {} {0.454666165781 0.456780886885 0.268931500664} H15 30 1
1 {} {0.346246469318 0.372274835185 0.449123663357} H16 31 1
1 {} {0.417199127106 0.387210148284 0.528699591269} H17 32 1
1 {} {0.316995653917 0.475737993594 0.563855006627} H18 33 1
1 {} {0.36464286169 0.489642549901 0.61882130228} H19 34 1
1 {} {0.49739656254 0.568754612507 0.325874600797} H20 35 1
1 {} {0.480354726622 0.575964237662 0.431898803915} H21 36 1
6 {} {0.642209578819 0.639478611644 0.481974296924} C4 37 1
14 {} {0.602717206536 0.575637429226 0.434039063244} Si6 38 1
14 {} {0.639841556288 0.726114384653 0.437105672414} Si7 39 1
8 {} {0.600451382819 0.583916451137 0.324392628947} O5 40 1
8 {} {0.622402443618 0.500878311881 0.458309715618} O6 41 1
6 {} {0.54561706027 0.58178214041 0.483066677809} C5 42 1
6 {} {0.592267047581 0.776565675769 0.481821133858} C6 43 1
8 {} {0.635521281434 0.715382563305 0.32665485275} O7 44 1
8 {} {0.68748852963 0.767471523124 0.45278275228} O8 45 1
14 {} {0.633029561758 0.423021016818 0.430418951474} Si8 46 1
7 {} {0.587693231769 0.370824463727 0.448533684617} N4 47 1
14 {} {0.568136599249 0.321629764862 0.360026661364} Si9 48 1
14 {} {0.563039948538 0.367533373841 0.555060871601} Si10 49 1
7 {} {0.598233243817 0.386283071102 0.641989174659} N5 50 1
7 {} {0.603187873205 0.258933072195 0.322765861956} N6 51 1
1 {} {0.638069901803 0.641018540641 0.555049608863} H22 52 1
1 {} {0.676270309052 0.620653192017 0.469513816743} H23 53 1
1 {} {0.612750616007 0.626278781097 0.302590126945} H24 54 1
1 {} {0.545797801459 0.571806814812 0.555213648546} H25 55 1
1 {} {0.523536322381 0.544836381839 0.45129022583} H26 56 1
1 {} {0.531196274548 0.631755902852 0.472250096039} H27 57 1
1 {} {0.591521172858 0.827004732661 0.452449328949} H28 58 1
1 {} {0.594331839764 0.78209044036 0.55475173253} H29 59 1
1 {} {0.560205388461 0.752398148796 0.46662054742} H30 60 1
1 {} {0.643573184853 0.752757370938 0.288701724922} H31 61 1
1 {} {0.687817425943 0.802521788354 0.497398985503} H32 62 1
1 {} {0.644575570812 0.417954524629 0.333687835446} H33 63 1
1 {} {0.672206518981 0.402634879951 0.485202849084} H34 64 1
1 {} {0.526367212374 0.289593234296 0.392917609977} H35 65 1
1 {} {0.559980765549 0.364478521174 0.280449811286} H36 66 1
1 {} {0.525850927061 0.416923595288 0.561219399731} H37 67 1
1 {} {0.545817149447 0.298131800741 0.566746036652} H38 68 1
1 {} {0.604819361467 0.434874454485 0.65695259171} H39 69 1
1 {} {0.625246988389 0.357174201234 0.655079008437} H40 70 1
1 {} {0.627807660617 0.269982132459 0.278518966746} H41 71 1
1 {} {0.612744174557 0.22115452352 0.364017136255} 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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@data
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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