iterations/neb0_image06_iter28.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_image06
@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 {} {0.215725956421 0.526755364271 0.326946858911} C1 1 1
14 {} {0.26961723761 0.489732991488 0.285116203177} Si1 2 1
14 {} {0.169033773365 0.535217935069 0.246033369493} Si2 3 1
8 {} {0.282188599093 0.522588916113 0.187165708414} O1 4 1
8 {} {0.30945117632 0.51028994053 0.356081663226} O2 5 1
6 {} {0.267693830577 0.396551456554 0.278300076184} C2 6 1
6 {} {0.137459114429 0.455515762662 0.228216687568} C3 7 1
8 {} {0.193521437485 0.561278058472 0.151847257341} O3 8 1
8 {} {0.13362811329 0.596218267987 0.273125085722} O4 9 1
14 {} {0.360952092137 0.539134264648 0.361145103892} Si3 10 1
7 {} {0.395317949944 0.475677120097 0.402842494441} N1 11 1
14 {} {0.449234624258 0.47408105199 0.359688553878} Si4 12 1
14 {} {0.375279089786 0.421632254637 0.486037244378} Si5 13 1
7 {} {0.346210784151 0.459641763156 0.571446848976} N2 14 1
7 {} {0.468290635387 0.555711632275 0.36168851286} N3 15 1
1 {} {0.204096097763 0.498176667946 0.385433577882} H1 16 1
1 {} {0.22356992022 0.577605252488 0.351054407783} H2 17 1
1 {} {0.256713991151 0.542988056975 0.15657134869} H3 18 1
1 {} {0.26251072288 0.373521059162 0.344115043343} H4 19 1
1 {} {0.299405224977 0.377504324446 0.251505195578} H5 20 1
1 {} {0.240906151226 0.3795486738 0.23356559054} H6 21 1
1 {} {0.110927632216 0.461764868487 0.178198772297} H7 22 1
1 {} {0.121913387156 0.437850722452 0.290445964509} H8 23 1
1 {} {0.159828868655 0.415645614584 0.204643161594} H9 24 1
1 {} {0.174972618456 0.584223193823 0.108568741203} H10 25 1
1 {} {0.105237834141 0.583839664572 0.299175194707} H11 26 1
1 {} {0.37742575745 0.558982582247 0.271323675597} H12 27 1
1 {} {0.360009649941 0.597912944214 0.422503088272} H13 28 1
1 {} {0.474286005356 0.423207551099 0.413819437493} H14 29 1
1 {} {0.452016074088 0.45521809466 0.263146328028} H15 30 1
1 {} {0.343919271258 0.372550861749 0.445560482484} H16 31 1
1 {} {0.414979924715 0.387621183249 0.524946175478} H17 32 1
1 {} {0.314635257972 0.476189622981 0.560135821415} H18 33 1
1 {} {0.362268988319 0.490188747641 0.615220218871} H19 34 1
1 {} {0.494107721021 0.568013652369 0.320549848995} H20 35 1
1 {} {0.472742969723 0.577117812277 0.422707281663} H21 36 1
6 {} {0.645494892138 0.639567178785 0.485634816905} C4 37 1
14 {} {0.60630508724 0.575782812495 0.439100456478} Si6 38 1
14 {} {0.642246050159 0.725949338211 0.440618658876} Si7 39 1
8 {} {0.602101198129 0.58380288456 0.329355776403} O5 40 1
8 {} {0.625160095543 0.500400677971 0.461929234374} O6 41 1
6 {} {0.550236523858 0.581940066329 0.491494283572} C5 42 1
6 {} {0.594544926451 0.776144894227 0.48543416677} C6 43 1
8 {} {0.638064879242 0.714806830941 0.330193631889} O7 44 1
8 {} {0.689757944305 0.767336293892 0.456412050994} O8 45 1
14 {} {0.635381189127 0.42236537346 0.434062454806} Si8 46 1
7 {} {0.589984300523 0.370484874191 0.452557715537} N4 47 1
14 {} {0.570423601121 0.321102086196 0.363657695294} Si9 48 1
14 {} {0.565229597082 0.367031434419 0.558674477136} Si10 49 1
7 {} {0.600618037482 0.385868001225 0.645414037814} N5 50 1
7 {} {0.605386674616 0.258385207157 0.326207706755} N6 51 1
1 {} {0.640488814687 0.640563834976 0.558499220555} H22 52 1
1 {} {0.679507083278 0.620839195861 0.473334017561} H23 53 1
1 {} {0.614798460373 0.625610684883 0.306426576607} H24 54 1
1 {} {0.549937567869 0.572949441129 0.56381281428} H25 55 1
1 {} {0.530488161605 0.542318382545 0.459635401207} H26 56 1
1 {} {0.534419111679 0.630794120853 0.477558601021} H27 57 1
1 {} {0.593796507107 0.826573098387 0.456077121874} H28 58 1
1 {} {0.596623930192 0.781705553817 0.558368281995} H29 59 1
1 {} {0.562437735736 0.752081368942 0.470350984081} H30 60 1
1 {} {0.645872560271 0.752306195125 0.292253636309} H31 61 1
1 {} {0.690072661103 0.802245556922 0.501139746274} H32 62 1
1 {} {0.646834221552 0.417592535428 0.337400091204} H33 63 1
1 {} {0.674596815917 0.402268062142 0.48904418347} H34 64 1
1 {} {0.528692036875 0.28923953311 0.396698870456} H35 65 1
1 {} {0.562278536176 0.364100864988 0.284264562513} H36 66 1
1 {} {0.528126567704 0.416470442157 0.565569864548} H37 67 1
1 {} {0.548108256514 0.297642892696 0.570555028832} H38 68 1
1 {} {0.607006610255 0.434531490128 0.660775621485} H39 69 1
1 {} {0.627602675859 0.35665473646 0.658933146782} H40 70 1
1 {} {0.630028410602 0.269545010657 0.28207542859} H41 71 1
1 {} {0.614947664439 0.220604078565 0.367416693975} 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
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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 {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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