iterations/neb0_image04_iter3.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_image04
@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 {} {0.210252968017 0.527751314165 0.318213782397} C1 1 1
14 {} {0.26418608975 0.49077720794 0.276370392362} Si1 2 1
14 {} {0.163552173461 0.53627680977 0.23722503635} Si2 3 1
8 {} {0.276804889797 0.523965610746 0.178607462626} O1 4 1
8 {} {0.304149844453 0.51105223135 0.347369640037} O2 5 1
6 {} {0.262216479595 0.397596199703 0.269346386782} C2 6 1
6 {} {0.13202055665 0.456549105003 0.219468033512} C3 7 1
8 {} {0.188053110642 0.562070881842 0.142926059861} O3 8 1
8 {} {0.128205384459 0.597414979276 0.264091445712} O4 9 1
14 {} {0.355638548718 0.539988460036 0.352437876438} Si3 10 1
7 {} {0.390400983975 0.47705994597 0.394057409279} N1 11 1
14 {} {0.444781820285 0.475531121929 0.353164966361} Si4 12 1
14 {} {0.369998670384 0.42286329206 0.476878565417} Si5 13 1
7 {} {0.340889542388 0.460695655209 0.562268677908} N2 14 1
7 {} {0.466692469695 0.555180011905 0.3592791903} N3 15 1
1 {} {0.198641293123 0.499154629158 0.376699990223} H1 16 1
1 {} {0.218076186005 0.578585183631 0.342401683234} H2 17 1
1 {} {0.251243616256 0.543982113527 0.147871061394} H3 18 1
1 {} {0.257066331743 0.374641438484 0.335223670952} H4 19 1
1 {} {0.293946676389 0.378597492641 0.242563148112} H5 20 1
1 {} {0.235449403868 0.380489499834 0.224650455591} H6 21 1
1 {} {0.105501651203 0.46271176125 0.169409552159} H7 22 1
1 {} {0.116488233572 0.43878031378 0.281637576051} H8 23 1
1 {} {0.154431487869 0.416741867786 0.195834655488} H9 24 1
1 {} {0.169576544476 0.585173857658 0.0997092917627} H10 25 1
1 {} {0.0998330524037 0.58505788815 0.290180318186} H11 26 1
1 {} {0.372036128052 0.559945194483 0.262523915855} H12 27 1
1 {} {0.354510801362 0.598827759284 0.413500095489} H13 28 1
1 {} {0.468849584376 0.42311195429 0.405838311528} H14 29 1
1 {} {0.446937210237 0.45819503145 0.256434742231} H15 30 1
1 {} {0.338519305779 0.373700426386 0.436600802688} H16 31 1
1 {} {0.40947113335 0.388627499808 0.516170058816} H17 32 1
1 {} {0.309264591359 0.47715958321 0.551336101012} H18 33 1
1 {} {0.356900498085 0.491058220061 0.606284754433} H19 34 1
1 {} {0.489670093329 0.570182893743 0.313382319634} H20 35 1
1 {} {0.472566108667 0.577402932633 0.41923902931} H21 36 1
6 {} {0.649943513613 0.638043306547 0.494477877937} C4 37 1
14 {} {0.610472923252 0.574211156426 0.446614409498} Si6 38 1
14 {} {0.64759459564 0.724710039077 0.449642274203} Si7 39 1
8 {} {0.608155330293 0.582485170024 0.336895486033} O5 40 1
8 {} {0.630137536783 0.499498499922 0.470837231748} O6 41 1
6 {} {0.553403676625 0.580325689254 0.495757894743} C5 42 1
6 {} {0.600001346858 0.775164494358 0.494333286439} C6 43 1
8 {} {0.643264412276 0.713951791841 0.339164871992} O7 44 1
8 {} {0.695197468592 0.766048701263 0.465297025333} O8 45 1
14 {} {0.640758581734 0.421581404242 0.442956070583} Si8 46 1
7 {} {0.595427239489 0.369415558292 0.461061901139} N4 47 1
14 {} {0.575862147121 0.320197860641 0.37255799405} Si9 48 1
14 {} {0.570766387672 0.366119008741 0.567578117049} Si10 49 1
7 {} {0.605965975345 0.38486822146 0.654522160145} N5 50 1
7 {} {0.610917733846 0.257501960461 0.335287017534} N6 51 1
1 {} {0.645804449678 0.639597708625 0.567569904703} H22 52 1
1 {} {0.683999125076 0.619249311521 0.482034512299} H23 53 1
1 {} {0.620486184129 0.624874900674 0.315096598706} H24 54 1
1 {} {0.553539491186 0.570411575643 0.567757304859} H25 55 1
1 {} {0.531390848166 0.543412320845 0.463915637015} H26 56 1
1 {} {0.538935712102 0.630354306443 0.484783803112} H27 57 1
1 {} {0.599250859249 0.825581717621 0.464965515427} H28 58 1
1 {} {0.602061501915 0.780671731707 0.567280011376} H29 59 1
1 {} {0.567931471442 0.750982619369 0.479142074582} H30 60 1
1 {} {0.651306830489 0.751342201615 0.301209480129} H31 61 1
1 {} {0.695549023094 0.801101026127 0.509914191678} H32 62 1
1 {} {0.652307645947 0.416539354698 0.34620379216} H33 63 1
1 {} {0.679944277523 0.401216929196 0.497733980505} H34 64 1
1 {} {0.534103812624 0.288181750572 0.405425414199} H35 65 1
1 {} {0.567709100325 0.363060400652 0.292961062631} H36 66 1
1 {} {0.533577842494 0.415498728088 0.573751088706} H37 67 1
1 {} {0.553550712603 0.29669486016 0.5792647371} H38 68 1
1 {} {0.612549677876 0.433450599924 0.669464581262} H39 69 1
1 {} {0.632983640052 0.355754577254 0.667608249439} H40 70 1
1 {} {0.635537218959 0.26856499132 0.291023734792} H41 71 1
1 {} {0.620466098453 0.219738103839 0.376522376899} 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
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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 {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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