iterations/neb0_image02_iter21.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 {} {0.205084695018 0.52874070912 0.309820354651} C1 1 1
14 {} {0.259023147342 0.491743375324 0.268058756091} Si1 2 1
14 {} {0.158368879007 0.537199057812 0.228871850896} Si2 3 1
8 {} {0.271616448665 0.52480548707 0.170245036814} O1 4 1
8 {} {0.299032768908 0.511981277879 0.338961715684} O2 5 1
6 {} {0.257053806919 0.398559085128 0.261041968784} C2 6 1
6 {} {0.126845482763 0.457476506312 0.211107323806} C3 7 1
8 {} {0.182857370422 0.562959464245 0.134533815425} O3 8 1
8 {} {0.123049340112 0.598371367618 0.255829917645} O4 9 1
14 {} {0.350493096726 0.540911766993 0.344105320832} Si3 10 1
7 {} {0.38524291577 0.478041002267 0.385753637444} N1 11 1
14 {} {0.439658198964 0.476414346664 0.34480901464} Si4 12 1
14 {} {0.36487806432 0.423830066487 0.468511879181} Si5 13 1
7 {} {0.335712250041 0.461582474427 0.553940600491} N2 14 1
7 {} {0.461635280521 0.556126906083 0.350942247217} N3 15 1
1 {} {0.193481437805 0.500107863549 0.368305043839} H1 16 1
1 {} {0.21294845718 0.579578637326 0.333979922404} H2 17 1
1 {} {0.246111557388 0.544944132208 0.139449646244} H3 18 1
1 {} {0.251894918461 0.375531427818 0.326849604895} H4 19 1
1 {} {0.288766142213 0.379520718342 0.234281219306} H5 20 1
1 {} {0.230281063843 0.381472359073 0.216325830852} H6 21 1
1 {} {0.100338471397 0.463695564984 0.161034450918} H7 22 1
1 {} {0.111303423614 0.439744307493 0.273286191373} H8 23 1
1 {} {0.149260058859 0.417681186421 0.187487803645} H9 24 1
1 {} {0.164380205812 0.586134250245 0.091375773337} H10 25 1
1 {} {0.0946699154973 0.585972033097 0.281880262038} H11 26 1
1 {} {0.366891940277 0.560938138239 0.254221210501} H12 27 1
1 {} {0.349358438635 0.59980497327 0.40517601843} H13 28 1
1 {} {0.463666054165 0.424023153243 0.397395530995} H14 29 1
1 {} {0.441769124227 0.4590847074 0.248004661137} H15 30 1
1 {} {0.33341568684 0.374696193068 0.428251490071} H16 31 1
1 {} {0.404345031051 0.389554796058 0.507800638574} H17 32 1
1 {} {0.304092796788 0.478080195143 0.542935934253} H18 33 1
1 {} {0.351696902554 0.492037235871 0.597906212489} H19 34 1
1 {} {0.484521723984 0.571091305344 0.305027549092} H20 35 1
1 {} {0.467420493101 0.578354388686 0.410855809722} H21 36 1
6 {} {0.655110262275 0.637121848313 0.502813778106} C4 37 1
14 {} {0.615621512477 0.573266192767 0.454975285918} Si6 38 1
14 {} {0.652709618052 0.723748290381 0.457956594834} Si7 39 1
8 {} {0.613254175913 0.581579057647 0.345334785328} O5 40 1
8 {} {0.635358310127 0.498548817143 0.479204062313} O6 41 1
6 {} {0.558547788128 0.57941598563 0.504139699274} C5 42 1
6 {} {0.605160541718 0.774233852593 0.502736066545} C6 43 1
8 {} {0.648422148176 0.713010617817 0.347518014797} O7 44 1
8 {} {0.7003463577 0.765165590781 0.473567594877} O8 45 1
14 {} {0.645981169449 0.420688641037 0.451368223636} Si8 46 1
7 {} {0.600624145242 0.368410308205 0.469239047376} N4 47 1
14 {} {0.581056169032 0.319317429486 0.380915027297} Si9 48 1
14 {} {0.575960072154 0.365142371568 0.576067837731} Si10 49 1
7 {} {0.611129193869 0.38391932165 0.66262395374} N5 50 1
7 {} {0.616033268222 0.256495236373 0.343517478607} N6 51 1
1 {} {0.650987920575 0.638645089883 0.575889830758} H22 52 1
1 {} {0.689188904318 0.61838031838 0.490352720776} H23 53 1
1 {} {0.625624726223 0.623894449627 0.323459809976} H24 54 1
1 {} {0.558648797389 0.569505037285 0.576310508928} H25 55 1
1 {} {0.536530712309 0.542410822629 0.472315716124} H26 56 1
1 {} {0.544083608932 0.629352846851 0.493180578518} H27 57 1
1 {} {0.604405900986 0.824652256559 0.473300989592} H28 58 1
1 {} {0.607206311817 0.779767295734 0.575678459276} H29 59 1
1 {} {0.57309901927 0.75008039561 0.487529857637} H30 60 1
1 {} {0.656475543064 0.750372792816 0.309552059655} H31 61 1
1 {} {0.700700862162 0.800185296737 0.518261475157} H32 62 1
1 {} {0.657452853906 0.415594345318 0.354571038967} H33 63 1
1 {} {0.685109043963 0.400295370104 0.50612867424} H34 64 1
1 {} {0.539295844859 0.287333322173 0.413781986757} H35 65 1
1 {} {0.57288604608 0.362119596617 0.301387131813} H36 66 1
1 {} {0.538698738908 0.41450171609 0.582213640435} H37 67 1
1 {} {0.558748969279 0.295669943741 0.587658627718} H38 68 1
1 {} {0.61768012203 0.432467998776 0.677798312542} H39 69 1
1 {} {0.638134515984 0.354852088975 0.676017224367} H40 70 1
1 {} {0.640663595053 0.267629675584 0.299287378921} H41 71 1
1 {} {0.625575498551 0.218738257991 0.384790407982} 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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@end
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
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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
IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
@end