iterations/neb0_image07_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_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 {} {0.218508816464 0.526280261503 0.33150779162} C1 1 1
14 {} {0.272371653591 0.489222324541 0.289607401995} Si1 2 1
14 {} {0.171833434271 0.534781495647 0.250626816789} Si2 3 1
8 {} {0.284988176754 0.522062759738 0.191652088228} O1 4 1
8 {} {0.312070828142 0.50993457039 0.360744353702} O2 5 1
6 {} {0.270488483774 0.396026763537 0.282851178098} C2 6 1
6 {} {0.140297095507 0.455046779271 0.232817992457} C3 7 1
8 {} {0.196278193724 0.560844654668 0.156371362194} O3 8 1
8 {} {0.136421937172 0.595789211824 0.277768119434} O4 9 1
14 {} {0.363596784453 0.538607155556 0.365503919244} Si3 10 1
7 {} {0.397728695793 0.474706677449 0.406931886626} N1 11 1
14 {} {0.451364978081 0.473490299813 0.362344420553} Si4 12 1
14 {} {0.377931201128 0.420784531323 0.490772201802} Si5 13 1
7 {} {0.348960416564 0.459060240478 0.576220301152} N2 14 1
7 {} {0.468499956415 0.556062572151 0.361907856306} N3 15 1
1 {} {0.206904036233 0.497675783674 0.389998109708} H1 16 1
1 {} {0.226403303345 0.577100435683 0.355668075966} H2 17 1
1 {} {0.259521928135 0.542473733166 0.161073894002} H3 18 1
1 {} {0.265310506657 0.372998309055 0.348662805071} H4 19 1
1 {} {0.302207819594 0.377020410754 0.256053995285} H5 20 1
1 {} {0.243716691679 0.379031986016 0.238084450968} H6 21 1
1 {} {0.113773415228 0.461254303722 0.182782192826} H7 22 1
1 {} {0.124751005943 0.437366629712 0.295031033358} H8 23 1
1 {} {0.162673887253 0.415179238101 0.20926254978} H9 24 1
1 {} {0.177746877472 0.583748390251 0.11306919119} H10 25 1
1 {} {0.108052090622 0.583303090205 0.303750823196} H11 26 1
1 {} {0.380087127893 0.558347498156 0.275662993572} H12 27 1
1 {} {0.362880499874 0.597374251738 0.427050516898} H13 28 1
1 {} {0.477045786707 0.423714369367 0.41754710738} H14 29 1
1 {} {0.454465729334 0.452922175674 0.266061509838} H15 30 1
1 {} {0.346579012943 0.371695106581 0.450224213101} H16 31 1
1 {} {0.417793254322 0.387078532901 0.529479016772} H17 32 1
1 {} {0.317397221748 0.475708428491 0.56473486662} H18 33 1
1 {} {0.365068267603 0.489691218362 0.619862369298} H19 34 1
1 {} {0.495664634735 0.566788338191 0.323428664775} H20 35 1
1 {} {0.471223001425 0.577444218668 0.423464798589} H21 36 1
6 {} {0.643759052592 0.64057818142 0.481133967376} C4 37 1
14 {} {0.604440876669 0.576751570792 0.435746404249} Si6 38 1
14 {} {0.63958923092 0.726737682881 0.435963346292} Si7 39 1
8 {} {0.598959975814 0.584561023431 0.326092556005} O5 40 1
8 {} {0.622733298602 0.500862740144 0.457346918343} O6 41 1
6 {} {0.548867067813 0.582658660027 0.490043267372} C5 42 1
6 {} {0.591763222709 0.776608272781 0.480982452047} C6 43 1
8 {} {0.635013201498 0.715399675649 0.325671706216} O7 44 1
8 {} {0.687066922698 0.7681131945 0.451616488444} O8 45 1
14 {} {0.632653982074 0.4227440089 0.429576183128} Si8 46 1
7 {} {0.587177588821 0.370954247275 0.447942564025} N4 47 1
14 {} {0.567610609713 0.32159210929 0.359089561503} Si9 48 1
14 {} {0.562502287899 0.367505110265 0.554260625614} Si10 49 1
7 {} {0.597967609735 0.386331320159 0.640823243939} N5 50 1
7 {} {0.602526722259 0.25879778596 0.321529880609} N6 51 1
1 {} {0.637894737468 0.641040044949 0.553746870955} H22 52 1
1 {} {0.677796472978 0.621866410804 0.469024802572} H23 53 1
1 {} {0.611702871079 0.625966259276 0.301996281428} H24 54 1
1 {} {0.548777014835 0.574896646058 0.562886924505} H25 55 1
1 {} {0.530620166578 0.541237293369 0.45832069297} H26 56 1
1 {} {0.532296736263 0.630607364874 0.474290198828} H27 57 1
1 {} {0.591032961744 0.827027651955 0.451548865074} H28 58 1
1 {} {0.593809605643 0.782235486971 0.553901884566} H29 59 1
1 {} {0.559651119368 0.752581653436 0.46580918957} H30 60 1
1 {} {0.643005381995 0.752764619523 0.287652514991} H31 61 1
1 {} {0.68730040402 0.802875405955 0.496563427611} H32 62 1
1 {} {0.644033927001 0.418079462881 0.33282678103} H33 63 1
1 {} {0.671834431657 0.402718474427 0.48455333789} H34 64 1
1 {} {0.525906008592 0.28968858792 0.392165755064} H35 65 1
1 {} {0.559477786156 0.364622825247 0.279682924776} H36 66 1
1 {} {0.525473458047 0.416956882597 0.561417782348} H37 67 1
1 {} {0.545320878089 0.298109528418 0.565990410357} H38 68 1
1 {} {0.604213241719 0.435008628947 0.656266343235} H39 69 1
1 {} {0.62491107141 0.357134642895 0.654461130703} H40 70 1
1 {} {0.627228037033 0.270006962353 0.277530737534} H41 71 1
1 {} {0.612153138156 0.221065787542 0.362771219799} 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
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@Columns Bond
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Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Type string atom
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