iterations/neb0_image07_iter57.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_image07
@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 {} {0.221075946545 0.525950627246 0.335782297318} C1 1 1
14 {} {0.274548671622 0.48856124651 0.294298910102} Si1 2 1
14 {} {0.174729236371 0.534401596622 0.255702907554} Si2 3 1
8 {} {0.287501496113 0.518709908693 0.194865677382} O1 4 1
8 {} {0.311480979257 0.513134854665 0.368104814623} O2 5 1
6 {} {0.273683284168 0.395174202954 0.28876339851} C2 6 1
6 {} {0.143570010474 0.454566874976 0.237840624229} C3 7 1
8 {} {0.199175152543 0.562009528554 0.162002742358} O3 8 1
8 {} {0.139069057479 0.594712129272 0.284866956677} O4 9 1
14 {} {0.362952576588 0.536418282441 0.368741187614} Si3 10 1
7 {} {0.394860502032 0.468724966398 0.404180293464} N1 11 1
14 {} {0.44467940638 0.469502958591 0.345573641335} Si4 12 1
14 {} {0.379616331683 0.418243411172 0.493804762503} Si5 13 1
7 {} {0.351982373623 0.457636370813 0.581093655033} N2 14 1
7 {} {0.44781089398 0.554919785316 0.319743915382} N3 15 1
1 {} {0.210178507561 0.497386985939 0.394796834373} H1 16 1
1 {} {0.230133925568 0.57638065769 0.359943693072} H2 17 1
1 {} {0.26282534403 0.54183195311 0.164925789927} H3 18 1
1 {} {0.268393412537 0.371878696773 0.35442065886} H4 19 1
1 {} {0.305432407664 0.376068316007 0.262080134326} H5 20 1
1 {} {0.247012847331 0.378091900697 0.243698519982} H6 21 1
1 {} {0.117150221156 0.460911430796 0.187991018895} H7 22 1
1 {} {0.128056959481 0.437539111186 0.300245063644} H8 23 1
1 {} {0.165759995184 0.41445559435 0.214766401025} H9 24 1
1 {} {0.180428747853 0.583724309447 0.118603768335} H10 25 1
1 {} {0.110978795256 0.581054474708 0.310433335813} H11 26 1
1 {} {0.378446245962 0.556806311597 0.279010781747} H12 27 1
1 {} {0.367097703736 0.594868905817 0.431525701171} H13 28 1
1 {} {0.479564125858 0.442725968034 0.404389503076} H14 29 1
1 {} {0.449367206667 0.428040070348 0.257957472983} H15 30 1
1 {} {0.348327910618 0.367044490464 0.461361026992} H16 31 1
1 {} {0.420130042463 0.386944439984 0.533980716022} H17 32 1
1 {} {0.320512401309 0.47518795216 0.571066400081} H18 33 1
1 {} {0.367491159404 0.488744276036 0.624775266364} H19 34 1
1 {} {0.479493572581 0.567349881697 0.318135360836} H20 35 1
1 {} {0.430361614891 0.587582479581 0.360632361478} H21 36 1
6 {} {0.652049271881 0.642615240328 0.476496001805} C4 37 1
14 {} {0.610921626099 0.579129608865 0.440596846012} Si6 38 1
14 {} {0.639973632111 0.72836072996 0.430359349183} Si7 39 1
8 {} {0.590843973627 0.588946172743 0.339109373206} O5 40 1
8 {} {0.628352629847 0.502277449452 0.453531638051} O6 41 1
6 {} {0.563139833513 0.580982347454 0.519209190555} C5 42 1
6 {} {0.58966580851 0.775934474534 0.475252443986} C6 43 1
8 {} {0.63284425218 0.717159428105 0.32032690957} O7 44 1
8 {} {0.685139144473 0.777216137502 0.441513499177} O8 45 1
14 {} {0.631518455211 0.422710075019 0.424128880729} Si8 46 1
7 {} {0.584626129426 0.373181860533 0.443720577383} N4 47 1
14 {} {0.563862928389 0.322804562465 0.352957929437} Si9 48 1
14 {} {0.560560283278 0.366869389954 0.550075475376} Si10 49 1
7 {} {0.595342160942 0.385777537972 0.634492906005} N5 50 1
7 {} {0.598947973385 0.258875890709 0.315137997412} N6 51 1
1 {} {0.644078323732 0.645113369989 0.548157701055} H22 52 1
1 {} {0.688571029984 0.634907747194 0.471281649772} H23 53 1
1 {} {0.603692681992 0.623562616478 0.302886535928} H24 54 1
1 {} {0.568651230892 0.593502417835 0.589730740012} H25 55 1
1 {} {0.552434474363 0.530036677279 0.512219415312} H26 56 1
1 {} {0.536650608653 0.615265151574 0.490514641378} H27 57 1
1 {} {0.588193804644 0.826676422751 0.445930468335} H28 58 1
1 {} {0.590942655016 0.782785670066 0.548202785489} H29 59 1
1 {} {0.557107714967 0.752710190776 0.460170232396} H30 60 1
1 {} {0.639354062666 0.753630217366 0.279304127807} H31 61 1
1 {} {0.684862837246 0.807733239568 0.492510093944} H32 62 1
1 {} {0.64085428413 0.41710828532 0.327997614106} H33 63 1
1 {} {0.670002092744 0.399679906834 0.479731847811} H34 64 1
1 {} {0.522828892912 0.290016588874 0.38714161022} H35 65 1
1 {} {0.556275571179 0.365104972949 0.275103431125} H36 66 1
1 {} {0.523046025901 0.417133751811 0.561078558651} H37 67 1
1 {} {0.542499360511 0.298092283983 0.560909477101} H38 68 1
1 {} {0.601158168841 0.435391201231 0.652718898366} H39 69 1
1 {} {0.623471944922 0.357730653927 0.650797805068} H40 70 1
1 {} {0.623337844104 0.270402811059 0.271118000093} H41 71 1
1 {} {0.607997059898 0.220592829201 0.355287721314} 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
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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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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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