iterations/neb0_image03_iter16.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_image03
@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 {} {0.207677067364 0.528239148134 0.314025597068} C1 1 1
14 {} {0.261599642634 0.491253225482 0.272260489526} Si1 2 1
14 {} {0.160996449606 0.536714772218 0.233006669226} Si2 3 1
8 {} {0.274173668645 0.524287949873 0.174414957294} O1 4 1
8 {} {0.301631246005 0.511512693343 0.343116779675} O2 5 1
6 {} {0.259635180845 0.398085379048 0.265206834204} C2 6 1
6 {} {0.129439845991 0.457016492922 0.215284589889} C3 7 1
8 {} {0.185517479683 0.562543837509 0.138751317327} O3 8 1
8 {} {0.125671791793 0.597858737363 0.260014874684} O4 9 1
14 {} {0.353097675814 0.540476920658 0.348347369655} Si3 10 1
7 {} {0.387821699845 0.477551327499 0.38993565649} N1 11 1
14 {} {0.442172890583 0.475899991538 0.348881797534} Si4 12 1
14 {} {0.367442091167 0.423340275108 0.472690417749} Si5 13 1
7 {} {0.338302916352 0.461123977328 0.558113452477} N2 14 1
7 {} {0.464037959032 0.555642586458 0.354920077271} N3 15 1
1 {} {0.196077680134 0.499620857874 0.372494070581} H1 16 1
1 {} {0.215538034479 0.579069515682 0.338176113774} H2 17 1
1 {} {0.248685053523 0.544476824339 0.143634285613} H3 18 1
1 {} {0.254486295737 0.375068389927 0.331017393519} H4 19 1
1 {} {0.291351657243 0.379028281643 0.238459452742} H5 20 1
1 {} {0.232869130638 0.380970214996 0.220516882905} H6 21 1
1 {} {0.102928214186 0.463226325585 0.16522697991} H7 22 1
1 {} {0.113901126838 0.439278765493 0.277477801643} H8 23 1
1 {} {0.151849793064 0.417208914129 0.191677010756} H9 24 1
1 {} {0.166994404325 0.58564738771 0.0955910620678} H10 25 1
1 {} {0.0972729958713 0.58550547426 0.286035826618} H11 26 1
1 {} {0.36946297834 0.560436324197 0.258488141822} H12 27 1
1 {} {0.351941074185 0.599294902811 0.409340975038} H13 28 1
1 {} {0.466262095205 0.423622769196 0.401585483194} H14 29 1
1 {} {0.444352599741 0.458604598872 0.252218566519} H15 30 1
1 {} {0.335967294104 0.374186059222 0.432424823884} H16 31 1
1 {} {0.40690768011 0.389078327097 0.511974159216} H17 32 1
1 {} {0.306688430558 0.477632212419 0.54716837949} H18 33 1
1 {} {0.354292413738 0.491552279247 0.602092964312} H19 34 1
1 {} {0.487081050834 0.570615626035 0.309302731478} H20 35 1
1 {} {0.469879181394 0.577880361424 0.414779632772} H21 36 1
6 {} {0.652524373181 0.63759639503 0.498641695623} C4 37 1
14 {} {0.613074022439 0.57377646609 0.450756684543} Si6 38 1
14 {} {0.650174231604 0.724238039699 0.45378777876} Si7 39 1
8 {} {0.610648252375 0.582059593754 0.341064259376} O5 40 1
8 {} {0.632787217922 0.499050898065 0.475029794763} O6 41 1
6 {} {0.5560525956 0.579915991755 0.500089105618} C5 42 1
6 {} {0.602586317283 0.774696663601 0.498520238872} C6 43 1
8 {} {0.645946803155 0.71345576707 0.343285205497} O7 44 1
8 {} {0.697768466286 0.765610967753 0.469460889536} O8 45 1
14 {} {0.643325299255 0.421149276619 0.447155148386} Si8 46 1
7 {} {0.598011617449 0.368948798686 0.465315943379} N4 47 1
14 {} {0.578447195993 0.319694760641 0.376733613317} Si9 48 1
14 {} {0.573291836564 0.36561450173 0.571624623592} Si10 49 1
7 {} {0.608529841092 0.384389741187 0.658649683997} N5 50 1
7 {} {0.613441894645 0.257031177834 0.339384268634} N6 51 1
1 {} {0.648390407556 0.639126722581 0.571722941066} H22 52 1
1 {} {0.68658854529 0.618852111247 0.486183567315} H23 53 1
1 {} {0.623043144117 0.624382827613 0.319242627465} H24 54 1
1 {} {0.556114150258 0.569999665228 0.572198940734} H25 55 1
1 {} {0.534130488935 0.542861386157 0.468227526515} H26 56 1
1 {} {0.541537913239 0.629817858382 0.489019192248} H27 57 1
1 {} {0.601809712414 0.825117615618 0.469102748635} H28 58 1
1 {} {0.604620245737 0.780223973822 0.571469773207} H29 59 1
1 {} {0.570508581713 0.750549414208 0.483326422474} H30 60 1
1 {} {0.653886786635 0.750884288031 0.305314179825} H31 61 1
1 {} {0.698114219697 0.800653500311 0.514070651592} H32 62 1
1 {} {0.654867507909 0.41608554066 0.350383367676} H33 63 1
1 {} {0.682527736387 0.400769154588 0.501944544121} H34 64 1
1 {} {0.5366639321 0.287758686468 0.409587719295} H35 65 1
1 {} {0.570265904865 0.36259192709 0.297158153792} H36 66 1
1 {} {0.536118699511 0.41500578239 0.578017294453} H37 67 1
1 {} {0.556144846034 0.29616096557 0.583473579302} H38 68 1
1 {} {0.615111346512 0.433007156043 0.673619641542} H39 69 1
1 {} {0.635576373883 0.355300709898 0.671835102557} H40 70 1
1 {} {0.638056203203 0.268109192922 0.295148792562} H41 71 1
1 {} {0.622984361428 0.219263683849 0.380608797846} 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}}}
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@data
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Atom2 reference AsymmetricAtom
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@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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