iterations/neb0_image07_iter61.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 {} {0.221960719826 0.525801819023 0.337384062092} C1 1 1
14 {} {0.274991209278 0.488142503673 0.295728539728} Si1 2 1
14 {} {0.175706657286 0.534442152799 0.257678457494} Si2 3 1
8 {} {0.288430688063 0.517409805546 0.195948470705} O1 4 1
8 {} {0.310437408541 0.514716067365 0.37174476791} O2 5 1
6 {} {0.274911041929 0.394737256456 0.291137278037} C2 6 1
6 {} {0.144874127778 0.454465850991 0.23976698647} C3 7 1
8 {} {0.200263912658 0.562382159544 0.164394170973} O3 8 1
8 {} {0.140048087 0.594334389088 0.287555698171} O4 9 1
14 {} {0.362359115593 0.534897307988 0.370193816357} Si3 10 1
7 {} {0.394119172115 0.466177367261 0.400981945475} N1 11 1
14 {} {0.442015935329 0.468099993034 0.337728371584} Si4 12 1
14 {} {0.380286968395 0.417863085939 0.494547905736} Si5 13 1
7 {} {0.353315371566 0.456965276647 0.582157757794} N2 14 1
7 {} {0.442641610075 0.551999310961 0.308070225096} N3 15 1
1 {} {0.211429085977 0.497325164753 0.396674799101} H1 16 1
1 {} {0.231557769576 0.575997683498 0.361516573572} H2 17 1
1 {} {0.264120854261 0.541512423729 0.166421212785} H3 18 1
1 {} {0.269563839661 0.371495923673 0.35678503988} H4 19 1
1 {} {0.306684644464 0.375758738491 0.264420190882} H5 20 1
1 {} {0.248291831464 0.377603799465 0.245859372872} H6 21 1
1 {} {0.118412766981 0.460734725593 0.189909882575} H7 22 1
1 {} {0.129336112422 0.437628075592 0.302286072902} H8 23 1
1 {} {0.16696288167 0.414145424915 0.216862714624} H9 24 1
1 {} {0.181401588826 0.583799205062 0.120686186741} H10 25 1
1 {} {0.112058249875 0.580083322668 0.31313266921} H11 26 1
1 {} {0.376769401928 0.556019787811 0.27982662515} H12 27 1
1 {} {0.368784003082 0.593621542138 0.433083625285} H13 28 1
1 {} {0.480632173417 0.451663010455 0.397583119587} H14 29 1
1 {} {0.446065312414 0.417270636655 0.257181849597} H15 30 1
1 {} {0.34853898109 0.364253983212 0.466481844586} H16 31 1
1 {} {0.42088030969 0.386903280909 0.535765161091} H17 32 1
1 {} {0.321793136968 0.474917056514 0.573759841703} H18 33 1
1 {} {0.368431874845 0.488152130988 0.626435272103} H19 34 1
1 {} {0.473326494928 0.570139399296 0.315319177972} H20 35 1
1 {} {0.417501655132 0.592107231008 0.33605535553} H21 36 1
6 {} {0.655782090758 0.643147327944 0.474925978387} C4 37 1
14 {} {0.612007606186 0.578890036479 0.443092535627} Si6 38 1
14 {} {0.640655114992 0.729149587028 0.428153272734} Si7 39 1
8 {} {0.587878524492 0.590555547174 0.345633371255} O5 40 1
8 {} {0.6318194642 0.502775007956 0.452034040548} O6 41 1
6 {} {0.566565469436 0.579266440258 0.527327788088} C5 42 1
6 {} {0.589031588511 0.775440494247 0.472964314849} C6 43 1
8 {} {0.632263428382 0.718160517292 0.318321513377} O7 44 1
8 {} {0.68457837755 0.78206694602 0.437131079954} O8 45 1
14 {} {0.631321652007 0.423116246002 0.423005564079} Si8 46 1
7 {} {0.583604724362 0.373970569743 0.441170811957} N4 47 1
14 {} {0.562929704598 0.323108998887 0.351612147232} Si9 48 1
14 {} {0.559497811924 0.366961261122 0.547749360288} Si10 49 1
7 {} {0.595130565066 0.385838676197 0.633929227441} N5 50 1
7 {} {0.59727768862 0.259705063279 0.313121509748} N6 51 1
1 {} {0.648121062076 0.64751393326 0.546595728798} H22 52 1
1 {} {0.693943556113 0.641389619151 0.473204871224} H23 53 1
1 {} {0.600219083849 0.622884737964 0.303727688381} H24 54 1
1 {} {0.577636940371 0.601792014945 0.595997018575} H25 55 1
1 {} {0.554673736621 0.526893054453 0.534563778007} H26 56 1
1 {} {0.538305078372 0.606703002624 0.498891856145} H27 57 1
1 {} {0.587207773174 0.826350857627 0.44370535809} H28 58 1
1 {} {0.589932847084 0.782900642318 0.545857483346} H29 59 1
1 {} {0.55634166527 0.752454967055 0.457831727676} H30 60 1
1 {} {0.63788102829 0.754074188899 0.275766873065} H31 61 1
1 {} {0.684080099502 0.81017597951 0.490926282662} H32 62 1
1 {} {0.639736365599 0.416293390555 0.325495826282} H33 63 1
1 {} {0.669447442198 0.397603410885 0.477589808588} H34 64 1
1 {} {0.521414467619 0.289981983143 0.385217209826} H35 65 1
1 {} {0.554922678118 0.365660953861 0.272522792057} H36 66 1
1 {} {0.52232592581 0.416827651523 0.560609124755} H37 67 1
1 {} {0.541464713189 0.297964085803 0.558801416938} H38 68 1
1 {} {0.59993960566 0.434921158563 0.651215438947} H39 69 1
1 {} {0.62272647427 0.358315205867 0.649168514843} H40 70 1
1 {} {0.621795006413 0.270485804076 0.268591094127} H41 71 1
1 {} {0.606313479808 0.22039656839 0.352290450243} 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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@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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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end