iterations/neb0_image07_iter21.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 {} {0.218292012192 0.52629991523 0.331192369427} C1 1 1
14 {} {0.272224075572 0.489327428517 0.289419548899} Si1 2 1
14 {} {0.171604582181 0.534773384831 0.250219710703} Si2 3 1
8 {} {0.284791030355 0.522297532672 0.191514709923} O1 4 1
8 {} {0.312094349157 0.509708565448 0.360306108645} O2 5 1
6 {} {0.27026797991 0.396126009232 0.282412267532} C2 6 1
6 {} {0.140064248027 0.455069341858 0.232478500272} C3 7 1
8 {} {0.196091249024 0.560753966605 0.155966959286} O3 8 1
8 {} {0.136231894398 0.595867177276 0.277259038612} O4 9 1
14 {} {0.363598211003 0.538657426419 0.365287970008} Si3 10 1
7 {} {0.397739940106 0.475181866204 0.407370577878} N1 11 1
14 {} {0.451843810523 0.473335045519 0.36426326017} Si4 12 1
14 {} {0.377900600262 0.421131901066 0.490169604378} Si5 13 1
7 {} {0.348843507529 0.459155718622 0.575536160331} N2 14 1
7 {} {0.470503209994 0.55493919639 0.365509777452} N3 15 1
1 {} {0.206681681927 0.497680003138 0.389685691954} H1 16 1
1 {} {0.226155755593 0.577138737658 0.35537216919} H2 17 1
1 {} {0.259305043855 0.54250737274 0.160816298288} H3 18 1
1 {} {0.265104439929 0.373107651068 0.348223401768} H4 19 1
1 {} {0.301982707866 0.377076717138 0.255647139322} H5 20 1
1 {} {0.243492921626 0.379042741575 0.237704948019} H6 21 1
1 {} {0.113550920537 0.461269110519 0.18243539579} H7 22 1
1 {} {0.124525547258 0.437347128198 0.294668831617} H8 23 1
1 {} {0.162463375057 0.415254652484 0.20888340968} H9 24 1
1 {} {0.177575111431 0.583735680292 0.112719716684} H10 25 1
1 {} {0.107853036345 0.583480868469 0.303285352773} H11 26 1
1 {} {0.380021661685 0.55845501818 0.275542612427} H12 27 1
1 {} {0.36260295332 0.597311872932 0.426534062778} H13 28 1
1 {} {0.47685714034 0.422623219481 0.418147187357} H14 29 1
1 {} {0.454823063645 0.455292891635 0.267592604274} H15 30 1
1 {} {0.346567871215 0.372190613498 0.44967141621} H16 31 1
1 {} {0.417527917051 0.387178056093 0.529058834712} H17 32 1
1 {} {0.317224065017 0.475713796876 0.564307811544} H18 33 1
1 {} {0.364916193582 0.48965929824 0.619397206353} H19 34 1
1 {} {0.49656070701 0.567827668755 0.32550648612} H20 35 1
1 {} {0.475261676846 0.576563284334 0.426311300429} H21 36 1
6 {} {0.64271895527 0.639989198414 0.48142635283} C4 37 1
14 {} {0.603901438233 0.576313336256 0.434332387768} Si6 38 1
14 {} {0.639584201724 0.726310551084 0.436464362385} Si7 39 1
8 {} {0.599586937424 0.584271525183 0.325001694391} O5 40 1
8 {} {0.622345676481 0.500798789191 0.457753766663} O6 41 1
6 {} {0.547920230347 0.583031355197 0.487378850812} C5 42 1
6 {} {0.591973096652 0.776606937574 0.48134573664} C6 43 1
8 {} {0.635213118943 0.71537399077 0.326115041565} O7 44 1
8 {} {0.687173235365 0.767656007587 0.452193495556} O8 45 1
14 {} {0.632800803741 0.422951010859 0.429946172707} Si8 46 1
7 {} {0.587372079691 0.370812416055 0.447920520777} N4 47 1
14 {} {0.567839559328 0.321704591793 0.359498169924} Si9 48 1
14 {} {0.562776021426 0.367499049949 0.554805106593} Si10 49 1
7 {} {0.598139544316 0.386359288862 0.641235958546} N5 50 1
7 {} {0.602774020169 0.258825484529 0.321990089001} N6 51 1
1 {} {0.637810702456 0.64099698289 0.554278787372} H22 52 1
1 {} {0.676581183814 0.621070373488 0.469057625296} H23 53 1
1 {} {0.612239858066 0.626072510261 0.302264692294} H24 54 1
1 {} {0.546962901695 0.572946946288 0.559547714102} H25 55 1
1 {} {0.528719297829 0.54292376329 0.455642838413} H26 56 1
1 {} {0.531824453607 0.631210945326 0.473009137257} H27 57 1
1 {} {0.591222249813 0.827037671625 0.451919831156} H28 58 1
1 {} {0.594015917957 0.782176323957 0.554283748307} H29 59 1
1 {} {0.559893807749 0.75252705427 0.466154413221} H30 60 1
1 {} {0.643251851816 0.752758308877 0.288162702338} H31 61 1
1 {} {0.687509418947 0.802652702162 0.49689562705} H32 62 1
1 {} {0.644243569979 0.418071631852 0.33326346006} H33 63 1
1 {} {0.671936579918 0.402788077173 0.484781617652} H34 64 1
1 {} {0.52614245217 0.289711966053 0.392456387108} H35 65 1
1 {} {0.559699395297 0.364479353675 0.280197672836} H36 66 1
1 {} {0.525557014488 0.417033931436 0.561326790973} H37 67 1
1 {} {0.545517605572 0.298114598472 0.566325987737} H38 68 1
1 {} {0.604451026103 0.434725991171 0.656470250579} H39 69 1
1 {} {0.624897592666 0.357318175119 0.654641272744} H40 70 1
1 {} {0.627522742441 0.27006573636 0.277846127612} H41 71 1
1 {} {0.612414822451 0.221035509547 0.363455293915} 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
@end
@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