iterations/neb0_image02_iter70.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 {} {0.205430445248 0.528961512701 0.309493793948} C1 1 1
14 {} {0.25909683241 0.49131787584 0.268037707218} Si1 2 1
14 {} {0.158417998414 0.537102084063 0.229122095176} Si2 3 1
8 {} {0.271652532548 0.523027970111 0.169395820426} O1 4 1
8 {} {0.299381308307 0.5121193399 0.338617022438} O2 5 1
6 {} {0.256964027376 0.398205403154 0.261940452586} C2 6 1
6 {} {0.126718915137 0.457488368663 0.211485367909} C3 7 1
8 {} {0.182424395558 0.562863667871 0.134259072002} O3 8 1
8 {} {0.123213211624 0.598064436632 0.257551214977} O4 9 1
14 {} {0.350666200606 0.541219613613 0.344691281953} Si3 10 1
7 {} {0.385571968669 0.478366282199 0.386350541241} N1 11 1
14 {} {0.439666608089 0.475873990165 0.343982905271} Si4 12 1
14 {} {0.365321251771 0.423822939501 0.469022447342} Si5 13 1
7 {} {0.335741983193 0.461183149203 0.554055945918} N2 14 1
7 {} {0.461846078168 0.555506735649 0.349282280787} N3 15 1
1 {} {0.193747729862 0.5008196382 0.368323468741} H1 16 1
1 {} {0.213262543595 0.579957084239 0.333078080934} H2 17 1
1 {} {0.246456098943 0.544435396687 0.139155602787} H3 18 1
1 {} {0.251549208899 0.374953560436 0.327486280528} H4 19 1
1 {} {0.288608625915 0.379005733037 0.235234085045} H5 20 1
1 {} {0.230211909728 0.381613700058 0.216860344946} H6 21 1
1 {} {0.10037873942 0.464071314459 0.16108371547} H7 22 1
1 {} {0.110899648213 0.439867924195 0.273446063408} H8 23 1
1 {} {0.149005475413 0.417501480577 0.187959250764} H9 24 1
1 {} {0.163778957872 0.586352171681 0.0917911603946} H10 25 1
1 {} {0.0947725243424 0.585327870523 0.28293430496} H11 26 1
1 {} {0.367369614724 0.561671803037 0.255095435886} H12 27 1
1 {} {0.349347817459 0.599889720636 0.406049992724} H13 28 1
1 {} {0.463675864811 0.423251516186 0.396318730526} H14 29 1
1 {} {0.441426005124 0.457990815597 0.247376540963} H15 30 1
1 {} {0.334098078328 0.374679176685 0.428064399025} H16 31 1
1 {} {0.404828173237 0.38979415183 0.507925500255} H17 32 1
1 {} {0.30404211445 0.477071259952 0.542112609554} H18 33 1
1 {} {0.351158452039 0.492365440038 0.597777242573} H19 34 1
1 {} {0.485205986561 0.570147787928 0.304307951315} H20 35 1
1 {} {0.466639852095 0.57848977952 0.40914210648} H21 36 1
6 {} {0.65539903196 0.637859057927 0.502614985129} C4 37 1
14 {} {0.615769047376 0.573412040459 0.456232740692} Si6 38 1
14 {} {0.652501599679 0.724341563963 0.457618600177} Si7 39 1
8 {} {0.611883919023 0.58197860116 0.346582949475} O5 40 1
8 {} {0.635947812251 0.498957597129 0.479385087091} O6 41 1
6 {} {0.558864484586 0.579257605234 0.506445437286} C5 42 1
6 {} {0.60494652471 0.774731739324 0.502608342365} C6 43 1
8 {} {0.648149579386 0.713130196412 0.347141490866} O7 44 1
8 {} {0.69993224119 0.76627138812 0.472177519594} O8 45 1
14 {} {0.646270707005 0.421040886723 0.451820004} Si8 46 1
7 {} {0.600847998846 0.368307197315 0.468569244398} N4 47 1
14 {} {0.581063118114 0.31986530032 0.380641103322} Si9 48 1
14 {} {0.576349588947 0.364669590536 0.576065257619} Si10 49 1
7 {} {0.611311602096 0.384201029009 0.661437717512} N5 50 1
7 {} {0.615221318299 0.256239599399 0.34180177484} N6 51 1
1 {} {0.651580012397 0.639084106385 0.575725089451} H22 52 1
1 {} {0.689536250335 0.61953353926 0.48939998617} H23 53 1
1 {} {0.624952820321 0.623583436348 0.323766354764} H24 54 1
1 {} {0.55879877995 0.570446588075 0.578875462144} H25 55 1
1 {} {0.537371465386 0.541303932601 0.475249554472} H26 56 1
1 {} {0.543979081877 0.628636578079 0.493826303555} H27 57 1
1 {} {0.604212576876 0.825100742842 0.473053223957} H28 58 1
1 {} {0.607137611155 0.780471541046 0.575490990782} H29 59 1
1 {} {0.572813927434 0.750697660064 0.487841139721} H30 60 1
1 {} {0.656570585224 0.750180926022 0.308987072617} H31 61 1
1 {} {0.700480873665 0.800739043125 0.517832229525} H32 62 1
1 {} {0.657651007888 0.415850821687 0.354687181345} H33 63 1
1 {} {0.685405490911 0.400584399415 0.506403701564} H34 64 1
1 {} {0.539164670784 0.288478459034 0.41377852359} H35 65 1
1 {} {0.573049026734 0.363062601031 0.300926226974} H36 66 1
1 {} {0.538420947563 0.41283188328 0.582517875772} H37 67 1
1 {} {0.559551354239 0.294641958531 0.587415592598} H38 68 1
1 {} {0.617209023374 0.432686839383 0.677741139099} H39 69 1
1 {} {0.6383486633 0.355343510995 0.676510135657} H40 70 1
1 {} {0.639953601988 0.26735122837 0.297560936938} H41 71 1
1 {} {0.624454406661 0.218049032489 0.382266535787} 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
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@data
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