iterations/neb0_image02_iter67.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 {} {0.205391281055 0.528917866942 0.309598197733} C1 1 1
14 {} {0.259070699917 0.491358064314 0.2680306207} Si1 2 1
14 {} {0.158423625955 0.53713004673 0.229120082668} Si2 3 1
8 {} {0.271672309926 0.523335128426 0.169529214922} O1 4 1
8 {} {0.299265419098 0.512064339645 0.338656914139} O2 5 1
6 {} {0.256978466982 0.398222312984 0.261795572813} C2 6 1
6 {} {0.126739360957 0.457492649025 0.211421050577} C3 7 1
8 {} {0.182492813314 0.562923997794 0.134305561567} O3 8 1
8 {} {0.123178507105 0.598101337262 0.257275959795} O4 9 1
14 {} {0.350647976221 0.541219584797 0.344607455837} Si3 10 1
7 {} {0.385535187702 0.478258357034 0.386250732379} N1 11 1
14 {} {0.439678968452 0.475967735032 0.34406963191} Si4 12 1
14 {} {0.365249894245 0.423777868852 0.469057103703} Si5 13 1
7 {} {0.335755348171 0.461274740517 0.554010477771} N2 14 1
7 {} {0.461836257931 0.555638181173 0.349506803967} N3 15 1
1 {} {0.193714374045 0.500689270616 0.368347936949} H1 16 1
1 {} {0.213217667409 0.579916445427 0.333191444426} H2 17 1
1 {} {0.246386751988 0.54449047289 0.139191554504} H3 18 1
1 {} {0.251606480919 0.375075280181 0.327405434126} H4 19 1
1 {} {0.288638005932 0.379066087057 0.235093841955} H5 20 1
1 {} {0.23022930375 0.381583354339 0.216790360054} H6 21 1
1 {} {0.100361280557 0.464004307004 0.161068662441} H7 22 1
1 {} {0.110966917309 0.439853389322 0.273435482276} H8 23 1
1 {} {0.14905215114 0.417518963364 0.187892615824} H9 24 1
1 {} {0.163886902851 0.586302492838 0.0917491690724} H10 25 1
1 {} {0.0947652206523 0.585433087468 0.282764215559} H11 26 1
1 {} {0.367312148073 0.561574032223 0.254879011277} H12 27 1
1 {} {0.349343104693 0.599882761801 0.405950892389} H13 28 1
1 {} {0.463688024902 0.423353175476 0.396528580909} H14 29 1
1 {} {0.44146166559 0.458152154525 0.247441395204} H15 30 1
1 {} {0.333988208545 0.374664501001 0.428095920526} H16 31 1
1 {} {0.40473217174 0.389795573215 0.507892825327} H17 32 1
1 {} {0.304029997012 0.477219466629 0.542249727566} H18 33 1
1 {} {0.351251943123 0.492276008343 0.597755770812} H19 34 1
1 {} {0.4851136927 0.570263105693 0.304372929095} H20 35 1
1 {} {0.466769452497 0.578498769246 0.409504721346} H21 36 1
6 {} {0.655368841343 0.637819826444 0.502664602161} C4 37 1
14 {} {0.615739629549 0.573381209771 0.456032065} Si6 38 1
14 {} {0.65252551357 0.72426734976 0.457678277092} Si7 39 1
8 {} {0.612107669484 0.581902856217 0.346335117333} O5 40 1
8 {} {0.63583723799 0.498873897027 0.479370642124} O6 41 1
6 {} {0.55880540799 0.579260246987 0.506095229389} C5 42 1
6 {} {0.604986553909 0.77465247652 0.502615565117} C6 43 1
8 {} {0.648187416389 0.713124375851 0.347157546842} O7 44 1
8 {} {0.699971564959 0.766034372461 0.472360456793} O8 45 1
14 {} {0.646183364717 0.420994813961 0.451818374513} Si8 46 1
7 {} {0.600786324711 0.368294621031 0.468631096271} N4 47 1
14 {} {0.581141881247 0.319746930238 0.380844615763} Si9 48 1
14 {} {0.576213971944 0.364758030373 0.575945506348} Si10 49 1
7 {} {0.611481053636 0.384320392171 0.662004339618} N5 50 1
7 {} {0.615263055904 0.256349354344 0.342198786853} N6 51 1
1 {} {0.651510814749 0.639041635526 0.575767972146} H22 52 1
1 {} {0.689463492248 0.619325216668 0.489554946174} H23 53 1
1 {} {0.625042583014 0.623654489341 0.323738104709} H24 54 1
1 {} {0.558812350103 0.570296460121 0.578467221891} H25 55 1
1 {} {0.537207969133 0.54146938187 0.47483345383} H26 56 1
1 {} {0.543985262206 0.628756739855 0.493731170413} H27 57 1
1 {} {0.604231732435 0.825019155521 0.473081718423} H28 58 1
1 {} {0.607153644949 0.780352656526 0.57549560441} H29 59 1
1 {} {0.572870597164 0.750609537515 0.487781663635} H30 60 1
1 {} {0.656549906109 0.75020474218 0.309085995345} H31 61 1
1 {} {0.700518078343 0.800695294736 0.517939503356} H32 62 1
1 {} {0.657653369454 0.415816408397 0.354550652485} H33 63 1
1 {} {0.685371101296 0.400516061075 0.506361623834} H34 64 1
1 {} {0.5391532922 0.288286864209 0.41374437116} H35 65 1
1 {} {0.573000726419 0.362977287226 0.300899130907} H36 66 1
1 {} {0.538493197831 0.413061736546 0.582399720276} H37 67 1
1 {} {0.55945388413 0.294794358115 0.587429567129} H38 68 1
1 {} {0.617260579044 0.432337974923 0.677647414646} H39 69 1
1 {} {0.638191374294 0.355447583572 0.676333225641} H40 70 1
1 {} {0.640119398258 0.26744192595 0.297669662222} H41 71 1
1 {} {0.624603493461 0.218121748705 0.382705481263} 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
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@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end