iterations/neb0_image04_iter73.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_image04
@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 {} {0.210902123455 0.527627233735 0.318620373278} C1 1 1
14 {} {0.264458885996 0.490054680932 0.27675646169} Si1 2 1
14 {} {0.164158822086 0.536121665603 0.238052471472} Si2 3 1
8 {} {0.276994409165 0.521845294179 0.178126402039} O1 4 1
8 {} {0.304084186607 0.511555187334 0.347884278247} O2 5 1
6 {} {0.262667810648 0.396906317235 0.270772793528} C2 6 1
6 {} {0.132503599779 0.456456244712 0.220360029243} C3 7 1
8 {} {0.188334108995 0.56245214849 0.143619799272} O3 8 1
8 {} {0.128633609309 0.596763356111 0.266142052545} O4 9 1
14 {} {0.355644284816 0.540189301214 0.353146148981} Si3 10 1
7 {} {0.389998371148 0.476460931419 0.39418853714} N1 11 1
14 {} {0.443671856361 0.474474673262 0.349922996014} Si4 12 1
14 {} {0.370248064176 0.42231803903 0.47810147438} Si5 13 1
7 {} {0.341233356106 0.460484647853 0.563000613973} N2 14 1
7 {} {0.463238407779 0.555820799809 0.351471485839} N3 15 1
1 {} {0.199284681451 0.499264233613 0.377376020766} H1 16 1
1 {} {0.218960625252 0.578554244708 0.342420992029} H2 17 1
1 {} {0.251754096813 0.543374703214 0.148174439381} H3 18 1
1 {} {0.257331578977 0.373902258018 0.336474088741} H4 19 1
1 {} {0.294341035272 0.377809058236 0.244037636109} H5 20 1
1 {} {0.235923299813 0.380231689357 0.225837197226} H6 21 1
1 {} {0.105998630522 0.462853089374 0.170249122949} H7 22 1
1 {} {0.11689090905 0.439065465442 0.282711845105} H8 23 1
1 {} {0.1547474687 0.416346529084 0.196924761121} H9 24 1
1 {} {0.16980739226 0.585428988054 0.100797518902} H10 25 1
1 {} {0.100413302051 0.583920968209 0.29170371373} H11 26 1
1 {} {0.372168290203 0.560408240728 0.263236772856} H12 27 1
1 {} {0.354960462407 0.598646245548 0.414984688299} H13 28 1
1 {} {0.469697800103 0.424707117128 0.404735740837} H14 29 1
1 {} {0.445657794125 0.453645937374 0.254674882987} H15 30 1
1 {} {0.338957491639 0.373042509143 0.437927595175} H16 31 1
1 {} {0.409941351994 0.388717289376 0.516538218754} H17 32 1
1 {} {0.30951820966 0.476533193302 0.551875461555} H18 33 1
1 {} {0.357089000276 0.490896103178 0.606885320717} H19 34 1
1 {} {0.489272730895 0.568755130525 0.311072155648} H20 35 1
1 {} {0.465767634243 0.579561282098 0.410899067596} H21 36 1
6 {} {0.651333326161 0.639289352712 0.493747507533} C4 37 1
14 {} {0.611616836031 0.574854429424 0.448221114439} Si6 38 1
14 {} {0.647602771217 0.725619372718 0.44807093501} Si7 39 1
8 {} {0.605964769734 0.58329156177 0.33904060626} O5 40 1
8 {} {0.631547649083 0.499910140219 0.470595156217} O6 41 1
6 {} {0.555659919328 0.580400335249 0.501678844929} C5 42 1
6 {} {0.599633220648 0.775366655641 0.492812479551} C6 43 1
8 {} {0.643651001958 0.713917395504 0.337993665863} O7 44 1
8 {} {0.694689908227 0.767997399888 0.46346334813} O8 45 1
14 {} {0.640744055998 0.421545632339 0.44246270497} Si8 46 1
7 {} {0.594948330587 0.370225901346 0.460363245932} N4 47 1
14 {} {0.575248607672 0.320961826428 0.371592001867} Si9 48 1
14 {} {0.570458760244 0.366056217416 0.566785720947} Si10 49 1
7 {} {0.60538367508 0.384995940551 0.653569298125} N5 50 1
7 {} {0.610118529603 0.257928947852 0.334039338104} N6 51 1
1 {} {0.646996958918 0.640682897283 0.566762765633} H22 52 1
1 {} {0.685610924141 0.621547549429 0.481621061404} H23 53 1
1 {} {0.619073680529 0.624439386355 0.315071435462} H24 54 1
1 {} {0.556638594753 0.573289394195 0.574347770545} H25 55 1
1 {} {0.534910875939 0.540353130949 0.47335280159} H26 56 1
1 {} {0.53943133778 0.62851469471 0.487333022124} H27 57 1
1 {} {0.598804846455 0.825835666419 0.463444038745} H28 58 1
1 {} {0.601739049511 0.781029942909 0.565796593113} H29 59 1
1 {} {0.567495291716 0.751331456385 0.477890393315} H30 60 1
1 {} {0.65092611901 0.75147473712 0.299581663406} H31 61 1
1 {} {0.695048720843 0.802341172858 0.509701017783} H32 62 1
1 {} {0.65198880163 0.416685895664 0.345825029065} H33 63 1
1 {} {0.679675915384 0.400610948344 0.49737332014} H34 64 1
1 {} {0.533613843295 0.288938466723 0.40447992418} H35 65 1
1 {} {0.567149931568 0.363640180004 0.292083989948} H36 66 1
1 {} {0.532753013641 0.414788434516 0.573692774846} H37 67 1
1 {} {0.553536630082 0.296176477467 0.578271852348} H38 68 1
1 {} {0.611944566315 0.433611619112 0.668381285035} H39 69 1
1 {} {0.632613558489 0.356200638635 0.66711157865} H40 70 1
1 {} {0.634613440515 0.268708332575 0.289179746742} H41 71 1
1 {} {0.619254665296 0.219545984436 0.374366946116} 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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Criteria string {{}}
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Table string {{}}
Type string atom
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@data
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