iterations/neb0_image07_iter43.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_image07
@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 {} {0.220631469108 0.526132317474 0.334811259623} C1 1 1
14 {} {0.27415653896 0.488810994155 0.293035446283} Si1 2 1
14 {} {0.174098042257 0.534539276068 0.254118647012} Si2 3 1
8 {} {0.286862833759 0.519718415755 0.194062763996} O1 4 1
8 {} {0.313081228945 0.51148722755 0.3647239153} O2 5 1
6 {} {0.272848076625 0.3955285017 0.287065831528} C2 6 1
6 {} {0.142702187781 0.454758690355 0.236540894415} C3 7 1
8 {} {0.198515315802 0.561623480967 0.160636941425} O3 8 1
8 {} {0.138670337883 0.594613460867 0.282840386992} O4 9 1
14 {} {0.364966475238 0.538367331711 0.368062251117} Si3 10 1
7 {} {0.396134113418 0.471090269208 0.408618411404} N1 11 1
14 {} {0.444817806784 0.467201444122 0.346811064623} Si4 12 1
14 {} {0.379253026961 0.419333607377 0.495823534253} Si5 13 1
7 {} {0.350644823769 0.458016713498 0.581498819597} N2 14 1
7 {} {0.442611664874 0.563166502745 0.317937638808} N3 15 1
1 {} {0.209285211944 0.497391597055 0.393327331656} H1 16 1
1 {} {0.229095552594 0.576760524058 0.358849895441} H2 17 1
1 {} {0.261934999502 0.542101295232 0.163955199825} H3 18 1
1 {} {0.267574572 0.372060235362 0.352459227134} H4 19 1
1 {} {0.304517472706 0.376211240449 0.260398436672} H5 20 1
1 {} {0.246078284935 0.378724206474 0.242168466857} H6 21 1
1 {} {0.116161431224 0.461125762676 0.186505648382} H7 22 1
1 {} {0.127061184403 0.437376213765 0.298920440423} H8 23 1
1 {} {0.164920154956 0.414587463401 0.213240028436} H9 24 1
1 {} {0.179621258438 0.583762216774 0.116760705997} H10 25 1
1 {} {0.110178937616 0.581827254441 0.308407442138} H11 26 1
1 {} {0.381105123469 0.557548276684 0.278969818805} H12 27 1
1 {} {0.365681096774 0.596576370618 0.430872675237} H13 28 1
1 {} {0.479122659427 0.433591453285 0.413106958979} H14 29 1
1 {} {0.453563929175 0.437901538401 0.258093848086} H15 30 1
1 {} {0.348094761041 0.369218022748 0.455478900856} H16 31 1
1 {} {0.420148147352 0.386561874223 0.532770343105} H17 32 1
1 {} {0.319522759709 0.475470495047 0.568831220672} H18 33 1
1 {} {0.366776588562 0.48950235896 0.623761945726} H19 34 1
1 {} {0.487571905228 0.56091527084 0.31802028943} H20 35 1
1 {} {0.433493039467 0.584382703111 0.38189652861} H21 36 1
6 {} {0.649063004635 0.643347279388 0.477369328802} C4 37 1
14 {} {0.610988986686 0.58050788737 0.441040805504} Si6 38 1
14 {} {0.63864996929 0.728351422886 0.431357508211} Si7 39 1
8 {} {0.592533662716 0.587347968875 0.33350273358} O5 40 1
8 {} {0.624314329187 0.501260396538 0.453432521557} O6 41 1
6 {} {0.563898832384 0.588113648603 0.518524327251} C5 42 1
6 {} {0.58968362033 0.776721024089 0.47725442038} C6 43 1
8 {} {0.632867743322 0.715870638024 0.321390575972} O7 44 1
8 {} {0.685331811788 0.771770179914 0.446185993572} O8 45 1
14 {} {0.63108878471 0.422558108796 0.427106694874} Si8 46 1
7 {} {0.584848230575 0.370924757266 0.442871064129} N4 47 1
14 {} {0.56568889556 0.321947705585 0.356041684694} Si9 48 1
14 {} {0.560667965036 0.367754002978 0.552247585069} Si10 49 1
7 {} {0.596447776736 0.38646604543 0.635316172058} N5 50 1
7 {} {0.599747971267 0.258217344256 0.316169677776} N6 51 1
1 {} {0.638142746161 0.64184283487 0.548474636094} H22 52 1
1 {} {0.683651989885 0.627745700962 0.467620437911} H23 53 1
1 {} {0.607067370197 0.624550911238 0.300082486082} H24 54 1
1 {} {0.560797468511 0.586868912946 0.592624115598} H25 55 1
1 {} {0.561618083244 0.528361265541 0.493529867476} H26 56 1
1 {} {0.537080414824 0.622913601182 0.483185389269} H27 57 1
1 {} {0.588828483853 0.827230078907 0.447524107535} H28 58 1
1 {} {0.591552350294 0.782831261091 0.550220665451} H29 59 1
1 {} {0.557330182497 0.753294453953 0.462130608462} H30 60 1
1 {} {0.640499424836 0.752913746731 0.282735639902} H31 61 1
1 {} {0.685171611573 0.804786714679 0.49304350519} H32 62 1
1 {} {0.641680970151 0.418335214111 0.328701596153} H33 63 1
1 {} {0.67018184234 0.402688637248 0.481354033586} H34 64 1
1 {} {0.523811694037 0.290129192713 0.388730612278} H35 65 1
1 {} {0.557230421319 0.365175910223 0.276467282065} H36 66 1
1 {} {0.52362607109 0.417254043886 0.562118994875} H37 67 1
1 {} {0.543101290326 0.297761700041 0.562670886366} H38 68 1
1 {} {0.601687986518 0.434860306129 0.653133509898} H39 69 1
1 {} {0.623306916326 0.357520436475 0.651706015481} H40 70 1
1 {} {0.624590273174 0.270269576125 0.273134087295} H41 71 1
1 {} {0.609395640864 0.220825389304 0.357425294269} 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
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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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