iterations/neb0_image08_iter2.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_image08
@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 {} {0.220568473421 0.525851688704 0.334913097013} C1 1 1
14 {} {0.274510326038 0.488885746972 0.293062804313} Si1 2 1
14 {} {0.173863055834 0.534376262449 0.253942528986} Si2 3 1
8 {} {0.28713336283 0.52209942805 0.195322252412} O1 4 1
8 {} {0.314454362396 0.509154804647 0.364080358129} O2 5 1
6 {} {0.272534320559 0.395688175406 0.286051921724} C2 6 1
6 {} {0.1423359208 0.454648809973 0.236162001736} C3 7 1
8 {} {0.198366237375 0.560170193797 0.159638569271} O3 8 1
8 {} {0.138517329535 0.595543650131 0.280771877153} O4 9 1
14 {} {0.365952885901 0.538061285964 0.369129633788} Si3 10 1
7 {} {0.400703598721 0.475157914669 0.410760371259} N1 11 1
14 {} {0.455130037124 0.473625089224 0.369913417213} Si4 12 1
14 {} {0.380310264877 0.420974283318 0.493572249066} Si5 13 1
7 {} {0.351201353795 0.458801375585 0.578967258325} N2 14 1
7 {} {0.47706182741 0.553347388082 0.376043066092} N3 15 1
1 {} {0.208950266716 0.497258676154 0.39341958366} H1 16 1
1 {} {0.228382689606 0.576690051559 0.359114790799} H2 17 1
1 {} {0.261551336096 0.542086157448 0.16458119417} H3 18 1
1 {} {0.267378784448 0.37275428999 0.35193990139} H4 19 1
1 {} {0.304260270664 0.376715816598 0.259254686227} H5 20 1
1 {} {0.245758469449 0.378592068212 0.241339557566} H6 21 1
1 {} {0.115813771935 0.460809866187 0.186113209036} H7 22 1
1 {} {0.126803148057 0.436883648753 0.29833258549} H8 23 1
1 {} {0.164743752988 0.414850067135 0.212535464174} H9 24 1
1 {} {0.17988872683 0.583281000146 0.116398258938} H10 25 1
1 {} {0.11014058397 0.583166757753 0.306879783062} H11 26 1
1 {} {0.382351711247 0.558052570861 0.279194499604} H12 27 1
1 {} {0.364822012349 0.596949472825 0.430218788318} H13 28 1
1 {} {0.479158766421 0.421207348338 0.422546020846} H14 29 1
1 {} {0.457249122175 0.456305873474 0.273113834847} H15 30 1
1 {} {0.348828412745 0.371800290524 0.453303888274} H16 31 1
1 {} {0.4197814371 0.386735322723 0.532879374252} H17 32 1
1 {} {0.319577816611 0.475263505983 0.568035700144} H18 33 1
1 {} {0.367223846751 0.48916767609 0.62300089333} H19 34 1
1 {} {0.499977102334 0.568284664446 0.33005210618} H20 35 1
1 {} {0.482896530816 0.575504940151 0.436038315698} H21 36 1
6 {} {0.639629184392 0.639952342755 0.477790658607} C4 37 1
14 {} {0.600138469542 0.576113389337 0.429874853461} Si6 38 1
14 {} {0.637260995727 0.726589411514 0.432926041764} Si7 39 1
8 {} {0.597866290425 0.584389694548 0.320209615164} O5 40 1
8 {} {0.619820074224 0.501357183742 0.454128675235} O6 41 1
6 {} {0.543080675643 0.582263216121 0.478955208492} C5 42 1
6 {} {0.589685701654 0.77704054818 0.477639651941} C6 43 1
8 {} {0.632939847107 0.715855905166 0.3224728659} O7 44 1
8 {} {0.684906307303 0.767945684135 0.44860128923} O8 45 1
14 {} {0.630446521964 0.423490433729 0.426235750157} Si8 46 1
7 {} {0.585112768308 0.371303695938 0.444364031634} N4 47 1
14 {} {0.565558781055 0.322094128873 0.355842368847} Si9 48 1
14 {} {0.560453438977 0.368006308002 0.550862643951} Si10 49 1
7 {} {0.595655347823 0.386758504213 0.637812219542} N5 50 1
7 {} {0.600603583878 0.259409785256 0.318584563639} N6 51 1
1 {} {0.635488065109 0.641492651352 0.550868024346} H22 52 1
1 {} {0.673688978091 0.621128568978 0.465332714626} H23 53 1
1 {} {0.610169371746 0.626754884358 0.298408132895} H24 54 1
1 {} {0.543221031598 0.572285828873 0.551038482496} H25 55 1
1 {} {0.52101077792 0.54529607375 0.44715583418} H26 56 1
1 {} {0.528617468521 0.632233644563 0.468071572389} H27 57 1
1 {} {0.588939462097 0.827479016372 0.448268227432} H28 58 1
1 {} {0.59175017597 0.782564900421 0.550570992613} H29 59 1
1 {} {0.557623574834 0.752872861357 0.462439667903} H30 60 1
1 {} {0.640991642626 0.753232051449 0.284520207672} H31 61 1
1 {} {0.685235835282 0.802996334365 0.493217856186} H32 62 1
1 {} {0.641994089151 0.41842961614 0.329507170529} H33 63 1
1 {} {0.669625239954 0.403109965862 0.481022908701} H34 64 1
1 {} {0.523785482147 0.290068630857 0.388737055594} H35 65 1
1 {} {0.557398764088 0.364954082935 0.276268753703} H36 66 1
1 {} {0.523270812067 0.417397246549 0.557043418214} H37 67 1
1 {} {0.54323583632 0.298606080052 0.562566951935} H38 68 1
1 {} {0.602237572606 0.435349514046 0.652772824593} H39 69 1
1 {} {0.622666082362 0.357648045795 0.65089946632} H40 70 1
1 {} {0.625225652456 0.27045675407 0.274338527163} H41 71 1
1 {} {0.610162038696 0.221629805431 0.359835058138} 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}}}
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@data
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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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Criteria string {{}}
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Table string {{}}
Type string atom
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@data
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