iterations/neb0_image02_iter13.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_image02
@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 {} {0.205076034233 0.528726153164 0.309833740656} C1 1 1
14 {} {0.259013957268 0.491755316287 0.268062783855} Si1 2 1
14 {} {0.158373253321 0.537211473241 0.228865642516} Si2 3 1
8 {} {0.271627586276 0.52486565905 0.170266039912} O1 4 1
8 {} {0.29901991276 0.511984472032 0.338982390203} O2 5 1
6 {} {0.257055917461 0.3985704333 0.26100698911} C2 6 1
6 {} {0.126850365097 0.457477216768 0.211098964496} C3 7 1
8 {} {0.182874281046 0.56298237347 0.134561892152} O3 8 1
8 {} {0.123047839448 0.598379344731 0.255769989763} O4 9 1
14 {} {0.350502585953 0.540939811667 0.344093099766} Si3 10 1
7 {} {0.385241317662 0.478029867822 0.385704325042} N1 11 1
14 {} {0.439649904723 0.476432780475 0.344815937205} Si4 12 1
14 {} {0.364870698976 0.423840481733 0.468517337462} Si5 13 1
7 {} {0.335716820212 0.461604844554 0.553918544194} N2 14 1
7 {} {0.46162900133 0.556137388425 0.351000905726} N3 15 1
1 {} {0.193482922072 0.500100406539 0.368312640165} H1 16 1
1 {} {0.212934787885 0.5795492438 0.33400790553} H2 17 1
1 {} {0.246096586013 0.54494132214 0.139476157308} H3 18 1
1 {} {0.251903467361 0.37556545112 0.326834824243} H4 19 1
1 {} {0.288773101261 0.379527369262 0.234243896151} H5 20 1
1 {} {0.230286153747 0.381449225157 0.216311583054} H6 21 1
1 {} {0.10033692418 0.463681147368 0.161036834503} H7 22 1
1 {} {0.111316008535 0.439737769053 0.273287179272} H8 23 1
1 {} {0.14926942538 0.417684914435 0.187477177162} H9 24 1
1 {} {0.164399092184 0.586126430027 0.0913620810031} H10 25 1
1 {} {0.0946693842822 0.585991433896 0.281845842314} H11 26 1
1 {} {0.366872833515 0.560905334839 0.25421403911} H12 27 1
1 {} {0.349351626176 0.599770290827 0.405130965305} H13 28 1
1 {} {0.463670756123 0.424051026733 0.397431681986} H14 29 1
1 {} {0.441773450794 0.459128464424 0.248067791785} H15 30 1
1 {} {0.33338049698 0.374669428393 0.428250042303} H16 31 1
1 {} {0.404322429178 0.389561124026 0.507807114707} H17 32 1
1 {} {0.304102567642 0.478102203849 0.542969293999} H18 33 1
1 {} {0.351714255404 0.492018699985 0.597905300057} H19 34 1
1 {} {0.484506688724 0.571118930072 0.305057116819} H20 35 1
1 {} {0.467451702626 0.578350583411 0.410895757171} H21 36 1
6 {} {0.655098665156 0.637087236426 0.502824569698} C4 37 1
14 {} {0.615609947868 0.573257060955 0.454944874701} Si6 38 1
14 {} {0.652737694943 0.723745707977 0.458004532606} Si7 39 1
8 {} {0.613303961396 0.5815655017 0.34530095937} O5 40 1
8 {} {0.635334978674 0.498525725133 0.479209468396} O6 41 1
6 {} {0.558527316526 0.579415439568 0.504058978307} C5 42 1
6 {} {0.605163758913 0.77422201339 0.502727204833} C6 43 1
8 {} {0.648418600089 0.713004126949 0.347510345225} O7 44 1
8 {} {0.700352448801 0.765135300714 0.473621721425} O8 45 1
14 {} {0.645919206686 0.420661382936 0.451307838769} Si8 46 1
7 {} {0.60061531127 0.368472487295 0.469490207011} N4 47 1
14 {} {0.58108167018 0.319217757541 0.380896316367} Si9 48 1
14 {} {0.575894327418 0.365133880627 0.575707519891} Si10 49 1
7 {} {0.611138432133 0.383916137552 0.662803453421} N5 50 1
7 {} {0.616052620035 0.256547889924 0.343595133863} N6 51 1
1 {} {0.650977580179 0.63864912851 0.575906121657} H22 52 1
1 {} {0.689173357628 0.618339606243 0.490381677986} H23 53 1
1 {} {0.625637164778 0.623906090385 0.323456993143} H24 54 1
1 {} {0.55866613084 0.569472544969 0.576195458058} H25 55 1
1 {} {0.536489626493 0.54245038929 0.472241630977} H26 56 1
1 {} {0.5440867063 0.629365787459 0.49315618508} H27 57 1
1 {} {0.604407683796 0.824645020198 0.473307619963} H28 58 1
1 {} {0.607215070595 0.779740064345 0.575667232281} H29 59 1
1 {} {0.573100044241 0.75005589893 0.487513453796} H30 60 1
1 {} {0.656472581807 0.750387582162 0.309558029482} H31 61 1
1 {} {0.700707562194 0.800163299136 0.518264114211} H32 62 1
1 {} {0.657464291221 0.415590575338 0.354563344224} H33 63 1
1 {} {0.685109923635 0.400277990521 0.506124116476} H34 64 1
1 {} {0.539276613107 0.287281167632 0.413784734345} H35 65 1
1 {} {0.572874359307 0.362118477078 0.301346982381} H36 66 1
1 {} {0.538728687566 0.414531081698 0.582181767964} H37 67 1
1 {} {0.55873197551 0.295707651237 0.587669209143} H38 68 1
1 {} {0.617706358875 0.432537212724 0.677840288463} H39 69 1
1 {} {0.638170191237 0.354798153425 0.676019774698} H40 70 1
1 {} {0.640668462789 0.26762153563 0.299371051262} H41 71 1
1 {} {0.625600408322 0.218787621646 0.384831409885} 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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@end
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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
@end
@data
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@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end