iterations/neb0_image04_iter57.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 {} {0.211065110831 0.527654248553 0.318590587322} C1 1 1
14 {} {0.264790258375 0.49009166252 0.277130972209} Si1 2 1
14 {} {0.164310232461 0.535930734248 0.238171337523} Si2 3 1
8 {} {0.276834392691 0.520764097472 0.177684862771} O1 4 1
8 {} {0.304391541126 0.511931053942 0.3477823868} O2 5 1
6 {} {0.262737989254 0.396897475846 0.271161830663} C2 6 1
6 {} {0.132687909273 0.456436991867 0.220663704888} C3 7 1
8 {} {0.188470984588 0.562485624081 0.14369116701} O3 8 1
8 {} {0.128863178766 0.59668483801 0.266945344218} O4 9 1
14 {} {0.355831326176 0.540161637445 0.353468590434} Si3 10 1
7 {} {0.389920055781 0.476467442309 0.394517878488} N1 11 1
14 {} {0.443392720293 0.474108817958 0.349290307183} Si4 12 1
14 {} {0.370442087672 0.422541859301 0.477633932966} Si5 13 1
7 {} {0.341265833259 0.460076497658 0.563557254021} N2 14 1
7 {} {0.461041488683 0.556519516298 0.347875447169} N3 15 1
1 {} {0.19946591245 0.499406398181 0.377278816789} H1 16 1
1 {} {0.219215365392 0.578440615913 0.342394410727} H2 17 1
1 {} {0.251903465288 0.543401557459 0.14820227741} H3 18 1
1 {} {0.257344391415 0.373515518122 0.336669625606} H4 19 1
1 {} {0.294398872888 0.377570969006 0.244347007402} H5 20 1
1 {} {0.235999445515 0.380219671195 0.226033927372} H6 21 1
1 {} {0.106239660581 0.463063396196 0.170621578845} H7 22 1
1 {} {0.117018631741 0.439243723923 0.282900998489} H8 23 1
1 {} {0.154727408782 0.416160305179 0.197247004917} H9 24 1
1 {} {0.169815710028 0.585535980061 0.101017631015} H10 25 1
1 {} {0.10056996678 0.583452060807 0.292138062061} H11 26 1
1 {} {0.372379369106 0.560408187034 0.264262978847} H12 27 1
1 {} {0.354993440141 0.598776795653 0.415400818455} H13 28 1
1 {} {0.469373330842 0.425933453908 0.403566092227} H14 29 1
1 {} {0.445614693637 0.452302180447 0.253652081314} H15 30 1
1 {} {0.339087768231 0.372915974915 0.438094683297} H16 31 1
1 {} {0.410193455313 0.388458186393 0.516856407747} H17 32 1
1 {} {0.309607730744 0.476564309407 0.552116991509} H18 33 1
1 {} {0.356880799946 0.49112204772 0.607237594138} H19 34 1
1 {} {0.488843202975 0.567182595159 0.311440375941} H20 35 1
1 {} {0.463341780835 0.579627483032 0.407931000807} H21 36 1
6 {} {0.651812964931 0.639385684336 0.493332968684} C4 37 1
14 {} {0.612146261889 0.575248577438 0.448916966914} Si6 38 1
14 {} {0.647537641058 0.725658084424 0.447903435067} Si7 39 1
8 {} {0.604998902083 0.583789111171 0.340205112778} O5 40 1
8 {} {0.631796174253 0.500236495624 0.470503607276} O6 41 1
6 {} {0.556860739634 0.580509497421 0.504216525739} C5 42 1
6 {} {0.599416794383 0.775567340159 0.492382681935} C6 43 1
8 {} {0.643937004909 0.713831094319 0.337565649929} O7 44 1
8 {} {0.694643536409 0.768364681113 0.463146372532} O8 45 1
14 {} {0.640675849051 0.421866534121 0.442675206186} Si8 46 1
7 {} {0.594776902726 0.370233882167 0.459891220951} N4 47 1
14 {} {0.575280510599 0.321061980152 0.371353359054} Si9 48 1
14 {} {0.570135248973 0.365779041834 0.566864656649} Si10 49 1
7 {} {0.605346162328 0.385083880858 0.65369551941} N5 50 1
7 {} {0.609887975146 0.258026211311 0.3336455975} N6 51 1
1 {} {0.646753982202 0.640513964789 0.566246267315} H22 52 1
1 {} {0.686296005362 0.622244950443 0.481466699713} H23 53 1
1 {} {0.618725463146 0.623954985853 0.314834182999} H24 54 1
1 {} {0.55733024373 0.574479940706 0.576953799396} H25 55 1
1 {} {0.53761690755 0.539263148307 0.47503301438} H26 56 1
1 {} {0.539970828943 0.628069079791 0.488035162709} H27 57 1
1 {} {0.598599621508 0.826050006435 0.46329409026} H28 58 1
1 {} {0.601625767779 0.781238632609 0.565282652144} H29 59 1
1 {} {0.567158671539 0.751761907947 0.477824548847} H30 60 1
1 {} {0.650859091156 0.751498027767 0.299026451634} H31 61 1
1 {} {0.694882483691 0.802437546779 0.509537532749} H32 62 1
1 {} {0.651836407116 0.41684512376 0.345673716932} H33 63 1
1 {} {0.679656652346 0.400874985259 0.497548385601} H34 64 1
1 {} {0.533361720091 0.288945632391 0.404181396957} H35 65 1
1 {} {0.566961219023 0.363730243912 0.291610774998} H36 66 1
1 {} {0.532626771107 0.414445743221 0.574008766273} H37 67 1
1 {} {0.553497285041 0.296154090258 0.578024399418} H38 68 1
1 {} {0.611740088308 0.433841838594 0.667924453547} H39 69 1
1 {} {0.632517167257 0.356166374616 0.667030752342} H40 70 1
1 {} {0.634362011433 0.268639767184 0.288750750445} H41 71 1
1 {} {0.618987211588 0.219450887793 0.373645496087} 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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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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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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