iterations/neb0_image08_iter29.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_image08
@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 {} {0.221441585926 0.525707912573 0.336306116767} C1 1 1
14 {} {0.275284774958 0.488685779965 0.294412590764} Si1 2 1
14 {} {0.174815503693 0.534213345016 0.255368363986} Si2 3 1
8 {} {0.287907307406 0.52151454684 0.196466297315} O1 4 1
8 {} {0.314798054839 0.509525966104 0.365719703843} O2 5 1
6 {} {0.273419845354 0.395480037322 0.28758837418} C2 6 1
6 {} {0.14323610128 0.454516158519 0.237558988828} C3 7 1
8 {} {0.199280023525 0.560340719146 0.161151343919} O3 8 1
8 {} {0.13939157189 0.595195000673 0.282485508842} O4 9 1
14 {} {0.366301512305 0.538117959058 0.370027345027} Si3 10 1
7 {} {0.400190300893 0.473740738144 0.411097881434} N1 11 1
14 {} {0.453533110207 0.472940949942 0.36491994648} Si4 12 1
14 {} {0.380681535821 0.419952711211 0.495706596403} Si5 13 1
7 {} {0.351832791185 0.45851103129 0.581275684556} N2 14 1
7 {} {0.468491099733 0.556158121778 0.361775911588} N3 15 1
1 {} {0.209837932913 0.497122185097 0.39479800396} H1 16 1
1 {} {0.229351166643 0.576530408018 0.360408981484} H2 17 1
1 {} {0.262453426648 0.541924989936 0.165852692473} H3 18 1
1 {} {0.268225807523 0.372435755821 0.353397163352} H4 19 1
1 {} {0.305129125276 0.376417773069 0.260791299055} H5 20 1
1 {} {0.246636611846 0.378480176505 0.242822422215} H6 21 1
1 {} {0.116701818109 0.460747105886 0.187539272317} H7 22 1
1 {} {0.127671193018 0.436843394934 0.299765669464} H8 23 1
1 {} {0.165572066459 0.414599475922 0.213994156246} H9 24 1
1 {} {0.180689430869 0.583173928715 0.117875921678} H10 25 1
1 {} {0.11101661675 0.582739672367 0.308467037103} H11 26 1
1 {} {0.382751490994 0.55771005911 0.280135726598} H12 27 1
1 {} {0.36583790726 0.596855057998 0.431851256336} H13 28 1
1 {} {0.479784764487 0.424458868993 0.421052654211} H14 29 1
1 {} {0.456955854955 0.450286390859 0.268862859003} H15 30 1
1 {} {0.34934763094 0.370807101651 0.455183776783} H16 31 1
1 {} {0.420739573029 0.386550551335 0.534259877256} H17 32 1
1 {} {0.320285216911 0.475240187645 0.569567697519} H18 33 1
1 {} {0.367980311376 0.489243397723 0.624803310033} H19 34 1
1 {} {0.496611309146 0.565859821417 0.325977869947} H20 35 1
1 {} {0.468698324605 0.57801318801 0.423417319511} H21 36 1
6 {} {0.642224599728 0.641716911843 0.476508163167} C4 37 1
14 {} {0.602588236597 0.577863942715 0.432611860647} Si6 38 1
14 {} {0.63693031534 0.727617031101 0.431068746147} Si7 39 1
8 {} {0.595892150086 0.585277361633 0.322997341013} O5 40 1
8 {} {0.620307949059 0.501335173805 0.452450813862} O6 41 1
6 {} {0.547646935505 0.58325585992 0.488974479487} C5 42 1
6 {} {0.588870020567 0.777072014316 0.476114026436} C6 43 1
8 {} {0.632332229323 0.7158768037 0.320883675451} O7 44 1
8 {} {0.684299387727 0.76904629402 0.446715967303} O8 45 1
14 {} {0.629828903143 0.423028583537 0.424729299824} Si8 46 1
7 {} {0.584236772334 0.371461449558 0.443324126704} N4 47 1
14 {} {0.564603095332 0.322131227547 0.354394124165} Si9 48 1
14 {} {0.55959074986 0.367946139705 0.549672731919} Si10 49 1
7 {} {0.595109503867 0.386779521525 0.636163119447} N5 50 1
7 {} {0.599562014178 0.259369733835 0.316823201868} N6 51 1
1 {} {0.635214762735 0.641568161156 0.548754948103} H22 52 1
1 {} {0.676360708556 0.623107123614 0.464645133438} H23 53 1
1 {} {0.608436198775 0.626333491379 0.297432447581} H24 54 1
1 {} {0.547739831406 0.577203738871 0.562478983783} H25 55 1
1 {} {0.531297769484 0.539907619657 0.457182844009} H26 56 1
1 {} {0.530216614057 0.630166750824 0.470923337716} H27 57 1
1 {} {0.588108257798 0.82750619941 0.446733418223} H28 58 1
1 {} {0.590891718157 0.782752792616 0.549027322774} H29 59 1
1 {} {0.556737412718 0.753099350441 0.460967392983} H30 60 1
1 {} {0.640046168373 0.75331834244 0.282784313663} H31 61 1
1 {} {0.684411578868 0.80361375488 0.491881510087} H32 62 1
1 {} {0.641110568127 0.418506822321 0.327943650341} H33 63 1
1 {} {0.668968702477 0.403093387126 0.479861538269} H34 64 1
1 {} {0.522916786147 0.2901691871 0.387445977717} H35 65 1
1 {} {0.556493279673 0.365170686967 0.274984301801} H36 66 1
1 {} {0.522703789448 0.417512613207 0.557324398628} H37 67 1
1 {} {0.542344086044 0.298571394144 0.561208124492} H38 68 1
1 {} {0.601258355366 0.435497076106 0.65150270119} H39 69 1
1 {} {0.622064199745 0.357654503115 0.649838949204} H40 70 1
1 {} {0.624253635874 0.270556099807 0.272786020168} H41 71 1
1 {} {0.609197872458 0.221575333073 0.357983517372} 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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@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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Name string {{}}
Table string {{}}
Type string atom
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@data
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