iterations/neb0_image02_iter42.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 {} {0.205193979821 0.529775339443 0.308977701768} C1 1 1
14 {} {0.258877362635 0.491663837159 0.269262293005} Si1 2 1
14 {} {0.158154982683 0.536957230052 0.228914335313} Si2 3 1
8 {} {0.270924129155 0.520906794718 0.168792452987} O1 4 1
8 {} {0.300088027877 0.511674791665 0.337663304949} O2 5 1
6 {} {0.256824793466 0.398594524148 0.26279221371} C2 6 1
6 {} {0.126481915346 0.457305448685 0.211601173595} C3 7 1
8 {} {0.181874049641 0.561570717273 0.133728078388} O3 8 1
8 {} {0.123426602056 0.597726072674 0.259328227465} O4 9 1
14 {} {0.351138819592 0.541943699842 0.345381508788} Si3 10 1
7 {} {0.386047645373 0.479347048615 0.386859140244} N1 11 1
14 {} {0.43937773752 0.474765046439 0.342550450957} Si4 12 1
14 {} {0.366072123936 0.424399600958 0.469700652376} Si5 13 1
7 {} {0.335233646718 0.45996395652 0.554599739053} N2 14 1
7 {} {0.461396704558 0.554227137411 0.348297193388} N3 15 1
1 {} {0.19377486397 0.500963229116 0.367200927359} H1 16 1
1 {} {0.2138595693 0.580547505737 0.331992931278} H2 17 1
1 {} {0.247050608864 0.544884704153 0.137997815251} H3 18 1
1 {} {0.251412181624 0.373701479298 0.327088928326} H4 19 1
1 {} {0.288357728588 0.378534808204 0.236550901598} H5 20 1
1 {} {0.230116279721 0.382378224592 0.21749954039} H6 21 1
1 {} {0.100368658316 0.464730917829 0.160756315385} H7 22 1
1 {} {0.110478415174 0.440089014467 0.273665589164} H8 23 1
1 {} {0.148855221448 0.4172904437 0.188084781928} H9 24 1
1 {} {0.163152085408 0.586643728216 0.0921627134993} H10 25 1
1 {} {0.0947045345432 0.584709547282 0.283993127488} H11 26 1
1 {} {0.367475317114 0.562151233018 0.257048536744} H12 27 1
1 {} {0.349598267946 0.599766479449 0.405831672678} H13 28 1
1 {} {0.463305940169 0.42289373977 0.39485296995} H14 29 1
1 {} {0.441472647488 0.45707065022 0.247129234264} H15 30 1
1 {} {0.334941536184 0.37538878617 0.427986787421} H16 31 1
1 {} {0.40548479426 0.389183946227 0.50750324597} H17 32 1
1 {} {0.304062365538 0.476674830544 0.541504418624} H18 33 1
1 {} {0.350351121695 0.492938119353 0.597395171795} H19 34 1
1 {} {0.485554959205 0.569816631457 0.304598750701} H20 35 1
1 {} {0.465946582585 0.5786093924 0.406260750302} H21 36 1
6 {} {0.655520967134 0.63784475687 0.501872029186} C4 37 1
14 {} {0.615867366953 0.573483446499 0.457076058548} Si6 38 1
14 {} {0.652251584494 0.724335276 0.45748007875} Si7 39 1
8 {} {0.610490428835 0.582649381059 0.347542967719} O5 40 1
8 {} {0.637142404354 0.499539443436 0.479540365511} O6 41 1
6 {} {0.559503773434 0.579351457241 0.509527491539} C5 42 1
6 {} {0.604922414614 0.775315639378 0.503326128587} C6 43 1
8 {} {0.648296989568 0.712845663467 0.346879697118} O7 44 1
8 {} {0.699469084146 0.767657562713 0.471071112763} O8 45 1
14 {} {0.646454914871 0.42128830482 0.452809224621} Si8 46 1
7 {} {0.601555864228 0.368314974578 0.468578773215} N4 47 1
14 {} {0.582320229873 0.319461897223 0.380696701862} Si9 48 1
14 {} {0.575285772443 0.363738171498 0.571677555793} Si10 49 1
7 {} {0.613602722362 0.384775044209 0.66074484165} N5 50 1
7 {} {0.614063425974 0.256184419565 0.33904142641} N6 51 1
1 {} {0.65179818021 0.638815651883 0.574885602287} H22 52 1
1 {} {0.689982975204 0.621187189521 0.488740223233} H23 53 1
1 {} {0.624745707019 0.623146312775 0.32352357938} H24 54 1
1 {} {0.557852631204 0.57156829925 0.582138959447} H25 55 1
1 {} {0.539185070533 0.540559886516 0.477255636801} H26 56 1
1 {} {0.543950797672 0.628049244994 0.494646833535} H27 57 1
1 {} {0.604171458118 0.825415151696 0.472626107593} H28 58 1
1 {} {0.606806921528 0.78123393247 0.576410936989} H29 59 1
1 {} {0.572747914922 0.751422978862 0.488339123989} H30 60 1
1 {} {0.656762151538 0.75006115478 0.30841858977} H31 61 1
1 {} {0.700297927533 0.800804330244 0.517105030285} H32 62 1
1 {} {0.657388678714 0.416018478291 0.354485830682} H33 63 1
1 {} {0.685820076795 0.401052208746 0.507605626827} H34 64 1
1 {} {0.53954462638 0.290077401841 0.413808190431} H35 65 1
1 {} {0.573184884348 0.363424957456 0.301270873001} H36 66 1
1 {} {0.537896721669 0.411897992212 0.584916371332} H37 67 1
1 {} {0.560102065754 0.293276565037 0.588347642662} H38 68 1
1 {} {0.616436809394 0.432313039262 0.677064684618} H39 69 1
1 {} {0.637750132192 0.355987229161 0.677267929851} H40 70 1
1 {} {0.639241300251 0.267342618521 0.296601890385} H41 71 1
1 {} {0.623826756048 0.217073969569 0.380930598769} 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
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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Color string {{#65d9f0}}
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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