iterations/neb0_image04_iter53.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_image04
@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 {} {0.210753488095 0.527731525373 0.318454467467} C1 1 1
14 {} {0.264518976068 0.490343348829 0.276820613139} Si1 2 1
14 {} {0.164064220117 0.536097239012 0.237769212314} Si2 3 1
8 {} {0.276785010839 0.521920250005 0.177974542728} O1 4 1
8 {} {0.304324487918 0.511539549698 0.34759109421} O2 5 1
6 {} {0.262536713882 0.397170362571 0.270451306023} C2 6 1
6 {} {0.132439301241 0.456483750154 0.220230407232} C3 7 1
8 {} {0.188349656902 0.562259560793 0.143465926721} O3 8 1
8 {} {0.128706975996 0.59685232079 0.265860872174} O4 9 1
14 {} {0.355794625669 0.540194833068 0.353218313087} Si3 10 1
7 {} {0.39014246298 0.476771658652 0.394503850095} N1 11 1
14 {} {0.443809533312 0.474614549147 0.350530850327} Si4 12 1
14 {} {0.370288813257 0.422639501721 0.477589978632} Si5 13 1
7 {} {0.341036810106 0.460304498612 0.563160778536} N2 14 1
7 {} {0.462828328306 0.556246828448 0.351812839827} N3 15 1
1 {} {0.19913365649 0.499275186055 0.37698840039} H1 16 1
1 {} {0.21879117739 0.578542115457 0.342398125513} H2 17 1
1 {} {0.251639444539 0.543745760831 0.147981413752} H3 18 1
1 {} {0.257252378892 0.373911930899 0.336062435313} H4 19 1
1 {} {0.294227567805 0.377976631286 0.243686345477} H5 20 1
1 {} {0.235787817125 0.380403786664 0.225505598499} H6 21 1
1 {} {0.105961002474 0.462975003575 0.170157785218} H7 22 1
1 {} {0.116802971171 0.439064847278 0.282461134322} H8 23 1
1 {} {0.154629618632 0.416378746529 0.196700353871} H9 24 1
1 {} {0.169707566636 0.585417975885 0.100464638002} H10 25 1
1 {} {0.100255455216 0.584073669246 0.291418878908} H11 26 1
1 {} {0.372315859324 0.560204035229 0.263743402619} H12 27 1
1 {} {0.354832568017 0.598839429098 0.414637345308} H13 28 1
1 {} {0.469161356158 0.424692952443 0.40466378582} H14 29 1
1 {} {0.446299624628 0.454775364509 0.254741199037} H15 30 1
1 {} {0.338903089506 0.373285994612 0.437372113558} H16 31 1
1 {} {0.40996965368 0.388472706825 0.516518719854} H17 32 1
1 {} {0.309485996842 0.476816161818 0.551799659833} H18 33 1
1 {} {0.356898583118 0.491138849988 0.606899439317} H19 34 1
1 {} {0.489194865264 0.568133133795 0.312233593757} H20 35 1
1 {} {0.466761781659 0.578516644165 0.412296739308} H21 36 1
6 {} {0.651009165368 0.638894187486 0.493707874928} C4 37 1
14 {} {0.611550484069 0.574941802391 0.448077169411} Si6 38 1
14 {} {0.647495867895 0.72524332212 0.448527969817} Si7 39 1
8 {} {0.606156650156 0.583343549034 0.338732255972} O5 40 1
8 {} {0.631076883722 0.499994433866 0.470606966883} O6 41 1
6 {} {0.555776547253 0.580655221315 0.501395475002} C5 42 1
6 {} {0.599623170238 0.775461742557 0.493181653831} C6 43 1
8 {} {0.643735336457 0.713818611334 0.338072967999} O7 44 1
8 {} {0.694800651444 0.767385723578 0.464141890015} O8 45 1
14 {} {0.640668489435 0.421701203225 0.442807252621} Si8 46 1
7 {} {0.595002025963 0.369903156658 0.46049835041} N4 47 1
14 {} {0.575485532685 0.320643639131 0.371810861604} Si9 48 1
14 {} {0.570363056802 0.365959598424 0.567089606228} Si10 49 1
7 {} {0.605537747879 0.384901977755 0.653938956853} N5 50 1
7 {} {0.610302591779 0.257796945484 0.334122831565} N6 51 1
1 {} {0.646166656589 0.63998650119 0.566656127792} H22 52 1
1 {} {0.685243362098 0.620966726893 0.48154118976} H23 53 1
1 {} {0.619463241558 0.624284665355 0.314810532403} H24 54 1
1 {} {0.555657414948 0.572909187241 0.573731129761} H25 55 1
1 {} {0.536023889489 0.540781898963 0.470445258857} H26 56 1
1 {} {0.539695300218 0.62911443798 0.486749948637} H27 57 1
1 {} {0.598835882356 0.825917351436 0.463945601902} H28 58 1
1 {} {0.60174838819 0.781050912753 0.566170542886} H29 59 1
1 {} {0.567415294419 0.751509940809 0.478399838723} H30 60 1
1 {} {0.651026548906 0.751418049969 0.299917734832} H31 61 1
1 {} {0.695137037845 0.801760151749 0.509508407842} H32 62 1
1 {} {0.651986076644 0.416805215508 0.345912826985} H33 63 1
1 {} {0.67979116843 0.401150438054 0.497676488976} H34 64 1
1 {} {0.533678565449 0.288661271116 0.404574390019} H35 65 1
1 {} {0.567228381599 0.363408515258 0.292105075754} H36 66 1
1 {} {0.532960586682 0.414907922881 0.573995357977} H37 67 1
1 {} {0.55349538815 0.296308316036 0.578513511518} H38 68 1
1 {} {0.612070656278 0.433762572421 0.668502495829} H39 69 1
1 {} {0.632723837856 0.356008658809 0.667307603522} H40 70 1
1 {} {0.634788031782 0.268604018695 0.289671565941} H41 71 1
1 {} {0.61956644292 0.219530318533 0.374794280698} 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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@end
@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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