iterations/neb0_image04_iter19.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 {} {0.210311374103 0.527772917918 0.318241478072} C1 1 1
14 {} {0.264222006905 0.490756148698 0.276483660716} Si1 2 1
14 {} {0.163634745717 0.536216490751 0.23727255011} Si2 3 1
8 {} {0.276763291229 0.523674915078 0.178557719675} O1 4 1
8 {} {0.304195408501 0.5110782764 0.347346562107} O2 5 1
6 {} {0.262267883596 0.397584002266 0.269470309532} C2 6 1
6 {} {0.132069219901 0.456535521703 0.219572219046} C3 7 1
8 {} {0.188116928165 0.56209679083 0.14296483322} O3 8 1
8 {} {0.128281306755 0.597301535159 0.264339758569} O4 9 1
14 {} {0.355666392149 0.539995401466 0.352559857964} Si3 10 1
7 {} {0.390311147258 0.477060084022 0.39427713386} N1 11 1
14 {} {0.444602262642 0.475271379303 0.352914679188} Si4 12 1
14 {} {0.370052136612 0.422855171199 0.476995626997} Si5 13 1
7 {} {0.34091018815 0.460638219281 0.562371260103} N2 14 1
7 {} {0.466059049465 0.555290190442 0.358215258763} N3 15 1
1 {} {0.198700700599 0.499141429476 0.376706633391} H1 16 1
1 {} {0.218180997419 0.578606030629 0.342402954162} H2 17 1
1 {} {0.251303915954 0.543991677902 0.147851665028} H3 18 1
1 {} {0.257104627701 0.37454850219 0.335260117641} H4 19 1
1 {} {0.293976717719 0.378511378082 0.242734475864} H5 20 1
1 {} {0.235493437701 0.380496609788 0.224771569213} H6 21 1
1 {} {0.105564395197 0.462760007747 0.169503866256} H7 22 1
1 {} {0.116526017509 0.438810845411 0.281757094963} H8 23 1
1 {} {0.154461013249 0.416723758732 0.195952209038} H9 24 1
1 {} {0.169598526173 0.585196702166 0.0998129999968} H10 25 1
1 {} {0.0998847730114 0.584957871432 0.290337925906} H11 26 1
1 {} {0.372086964583 0.559970020648 0.262751348702} H12 27 1
1 {} {0.354568772209 0.598842957917 0.413627829868} H13 28 1
1 {} {0.468887538152 0.423291608134 0.405740392192} H14 29 1
1 {} {0.446949511198 0.457918857021 0.256252041505} H15 30 1
1 {} {0.338600844825 0.373713989803 0.436662973858} H16 31 1
1 {} {0.409552513948 0.388591587873 0.516183556863} H17 32 1
1 {} {0.309293460323 0.477137105304 0.55139607712} H18 33 1
1 {} {0.35689815206 0.491063980878 0.606339572834} H19 34 1
1 {} {0.489643182557 0.569971122382 0.313427728985} H20 35 1
1 {} {0.471865744739 0.577430933401 0.418173968877} H21 36 1
6 {} {0.649998057659 0.638151920233 0.494368665584} C4 37 1
14 {} {0.610619799115 0.574325296869 0.446643749836} Si6 38 1
14 {} {0.647516998882 0.724731612114 0.449475339703} Si7 39 1
8 {} {0.607896080617 0.582600548886 0.337014793638} O5 40 1
8 {} {0.630221019716 0.499524199083 0.470821739109} O6 41 1
6 {} {0.553820713302 0.58056873765 0.496537908206} C5 42 1
6 {} {0.599950173665 0.775208273452 0.494230080781} C6 43 1
8 {} {0.643347300478 0.713923094416 0.339040575804} O7 44 1
8 {} {0.69512643151 0.76614655146 0.465160187633} O8 45 1
14 {} {0.64074175214 0.421607888006 0.442927664179} Si8 46 1
7 {} {0.595361287311 0.369471571182 0.461040911669} N4 47 1
14 {} {0.575842036526 0.320226491528 0.372428455016} Si9 48 1
14 {} {0.570676152587 0.366086311003 0.567474891237} Si10 49 1
7 {} {0.605917912194 0.384870005396 0.654464865291} N5 50 1
7 {} {0.61083288878 0.257517176852 0.335124643733} N6 51 1
1 {} {0.645787303386 0.639596676618 0.567427568823} H22 52 1
1 {} {0.684044153246 0.619395919761 0.481925723596} H23 53 1
1 {} {0.620387941836 0.624807341721 0.315020583951} H24 54 1
1 {} {0.553673352481 0.570637957508 0.56868503244} H25 55 1
1 {} {0.532269986605 0.543073909633 0.464645003842} H26 56 1
1 {} {0.539063870957 0.630242983572 0.484979655437} H27 57 1
1 {} {0.599191081666 0.825637035885 0.464822362342} H28 58 1
1 {} {0.601999602747 0.780721141749 0.567180257119} H29 59 1
1 {} {0.567877351919 0.75107038986 0.479072182559} H30 60 1
1 {} {0.651267590797 0.751350326304 0.30105833517} H31 61 1
1 {} {0.695501132613 0.801167413056 0.509847689912} H32 62 1
1 {} {0.652253270305 0.41660053252 0.346186249308} H33 63 1
1 {} {0.679931686283 0.401256806924 0.497740517769} H34 64 1
1 {} {0.534047536382 0.288236614351 0.405292888677} H35 65 1
1 {} {0.567638906925 0.363064354103 0.292873857998} H36 66 1
1 {} {0.533479604901 0.415470301641 0.573798574116} H37 67 1
1 {} {0.553539393537 0.296630905406 0.579167423133} H38 68 1
1 {} {0.612497458119 0.433479868013 0.669333752964} H39 69 1
1 {} {0.632961274917 0.355797152763 0.667593404718} H40 70 1
1 {} {0.635441605934 0.268586086002 0.290847304717} H41 71 1
1 {} {0.620349982318 0.219715521526 0.376325382449} 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
Key int 0
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
@end
@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end