iterations/neb0_image09_iter4.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_image09
@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 {} {0.22331165711 0.525358879535 0.339385546522} C1 1 1
14 {} {0.277297735161 0.488399309837 0.297573595669} Si1 2 1
14 {} {0.176627029076 0.53386967977 0.258392790586} Si2 3 1
8 {} {0.289871026562 0.521564393568 0.199767824099} O1 4 1
8 {} {0.317181857291 0.508677896283 0.368537543381} O2 5 1
6 {} {0.275289985933 0.395186685594 0.290511553041} C2 6 1
6 {} {0.145087611417 0.454140178404 0.240625375254} C3 7 1
8 {} {0.201120963036 0.559701798574 0.164104458884} O3 8 1
8 {} {0.141268890536 0.595002100493 0.285264093119} O4 9 1
14 {} {0.368792721045 0.5374844606 0.373530048455} Si3 10 1
7 {} {0.403474741011 0.474601833892 0.415491111565} N1 11 1
14 {} {0.457155385168 0.472985778748 0.373353414727} Si4 12 1
14 {} {0.383109357102 0.420533368296 0.497845644687} Si5 13 1
7 {} {0.353952333494 0.458324490056 0.583462801039} N2 14 1
7 {} {0.476011107979 0.551661273258 0.375409932936} N3 15 1
1 {} {0.211713909877 0.496751549919 0.397870193941} H1 16 1
1 {} {0.231150498973 0.576181281901 0.363570810307} H2 17 1
1 {} {0.264320279096 0.541575180887 0.169043931879} H3 18 1
1 {} {0.270140191522 0.372238627736 0.356395971083} H4 19 1
1 {} {0.307019838862 0.376196390839 0.263740469347} H5 20 1
1 {} {0.248520609967 0.37808550492 0.245824391426} H6 21 1
1 {} {0.118573052539 0.460310492216 0.190580380312} H7 22 1
1 {} {0.129560875728 0.436378735109 0.302810967591} H8 23 1
1 {} {0.167504031801 0.414339112672 0.217007393979} H9 24 1
1 {} {0.182648758551 0.582771126327 0.120885279731} H10 25 1
1 {} {0.112907220976 0.582651411357 0.311354496316} H11 26 1
1 {} {0.385082644472 0.557556569913 0.283712450466} H12 27 1
1 {} {0.367579556798 0.59643897685 0.4346863439} H13 28 1
1 {} {0.481895135392 0.420909068704 0.426892900508} H14 29 1
1 {} {0.460067760444 0.455688372276 0.277600959575} H15 30 1
1 {} {0.351583169762 0.371281160323 0.457824994779} H16 31 1
1 {} {0.422555641869 0.386207429113 0.537355716313} H17 32 1
1 {} {0.322333084818 0.474744546082 0.572517061675} H18 33 1
1 {} {0.369967722589 0.488652162702 0.627469034397} H19 34 1
1 {} {0.502534378524 0.567932930028 0.334398608275} H20 35 1
1 {} {0.483138164615 0.575923289411 0.438257451729} H21 36 1
6 {} {0.636992145074 0.640437751449 0.473165727952} C4 37 1
14 {} {0.597391698188 0.576936337719 0.426410110294} Si6 38 1
14 {} {0.634527997048 0.727037475421 0.42855086068} Si7 39 1
8 {} {0.59496648372 0.584821295684 0.315621813131} O5 40 1
8 {} {0.617066957909 0.501816565468 0.449609310799} O6 41 1
6 {} {0.543445963751 0.583689482228 0.478757229774} C5 42 1
6 {} {0.586928448585 0.777580363585 0.473151884711} C6 43 1
8 {} {0.630192917731 0.716331012376 0.317934314384} O7 44 1
8 {} {0.682125818335 0.768472048894 0.444121595356} O8 45 1
14 {} {0.627684416465 0.424032450653 0.421701948325} Si8 46 1
7 {} {0.582388370967 0.371853573004 0.440177960794} N4 47 1
14 {} {0.562814929768 0.322450151892 0.351326353861} Si9 48 1
14 {} {0.557537716463 0.368493619154 0.546035240878} Si10 49 1
7 {} {0.59302723235 0.387269247808 0.633429706999} N5 50 1
7 {} {0.597827756608 0.259936444101 0.314124988023} N6 51 1
1 {} {0.632706247655 0.641973972221 0.546344142876} H22 52 1
1 {} {0.670971424939 0.621702741175 0.460860236763} H23 53 1
1 {} {0.607414183462 0.627316503908 0.29391462303} H24 54 1
1 {} {0.54076760823 0.573042864866 0.547139792907} H25 55 1
1 {} {0.521631262709 0.544588428724 0.445292813872} H26 56 1
1 {} {0.526063428134 0.632835360566 0.463765705705} H27 57 1
1 {} {0.586175417237 0.827987289012 0.44379218525} H28 58 1
1 {} {0.588988417728 0.78306921634 0.54610814328} H29 59 1
1 {} {0.554858157694 0.753384010913 0.457976373542} H30 60 1
1 {} {0.638232723884 0.753745653137 0.280031974055} H31 61 1
1 {} {0.682473234727 0.803505674193 0.488739902589} H32 62 1
1 {} {0.639232844429 0.41893500409 0.325036766011} H33 63 1
1 {} {0.666870057678 0.403616429718 0.47658234542} H34 64 1
1 {} {0.521040306211 0.290583326631 0.384259703148} H35 65 1
1 {} {0.554637354217 0.365479587889 0.271809781565} H36 66 1
1 {} {0.520607034034 0.417847715495 0.552805751894} H37 67 1
1 {} {0.540486626645 0.299100110425 0.55814475852} H38 68 1
1 {} {0.59946841982 0.435888268699 0.648342263223} H39 69 1
1 {} {0.619939086326 0.358131284516 0.646494646392} H40 70 1
1 {} {0.622459900343 0.270965802779 0.269858983603} H41 71 1
1 {} {0.607386337151 0.222139845684 0.355332647534} 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
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
IgtJ int 0
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end