iterations/neb0_image01_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_image01
@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 {} {0.202506468038 0.529179269951 0.305678175432} C1 1 1
14 {} {0.256439378338 0.492198011293 0.263827089697} Si1 2 1
14 {} {0.155809775877 0.53768582032 0.224680508872} Si2 3 1
8 {} {0.269068789415 0.525407460746 0.16607174629} O1 4 1
8 {} {0.296414508007 0.512460555345 0.334832124678} O2 5 1
6 {} {0.254477388983 0.39901793704 0.256811838156} C2 6 1
6 {} {0.124278497357 0.457973679931 0.206922485943} C3 7 1
8 {} {0.180312503924 0.563481420202 0.130389565079} O3 8 1
8 {} {0.120462072943 0.598851402222 0.25155488529} O4 9 1
14 {} {0.347901013604 0.541404256944 0.339875501098} Si3 10 1
7 {} {0.382653049638 0.478482781775 0.381521286392} N1 11 1
14 {} {0.437096351492 0.476940238527 0.340694850094} Si4 12 1
14 {} {0.362265812078 0.424279318793 0.464317663898} Si5 13 1
7 {} {0.333146764908 0.462117695461 0.549734099624} N2 14 1
7 {} {0.459070209687 0.556670397973 0.346855845526} N3 15 1
1 {} {0.190897699897 0.500576796622 0.364161650735} H1 16 1
1 {} {0.210333747664 0.580008329363 0.329862398128} H2 17 1
1 {} {0.243501583948 0.545406337054 0.135333186587} H3 18 1
1 {} {0.2493247809 0.376064027934 0.322685586328} H4 19 1
1 {} {0.286205082255 0.380020389064 0.23002370681} H5 20 1
1 {} {0.22770612659 0.381912747072 0.212112613826} H6 21 1
1 {} {0.0977580855759 0.464134651917 0.156871621089} H7 22 1
1 {} {0.108745834681 0.440204296663 0.269098745298} H8 23 1
1 {} {0.146689168458 0.418165014901 0.18329643812} H9 24 1
1 {} {0.161834469489 0.586596081704 0.0871715108188} H10 25 1
1 {} {0.0920902929145 0.586482049612 0.277641610035} H11 26 1
1 {} {0.364292877879 0.56136664033 0.249985704026} H12 27 1
1 {} {0.346767982462 0.600250309728 0.40096193034} H13 28 1
1 {} {0.46109676287 0.424524970146 0.393291520967} H14 29 1
1 {} {0.439192245725 0.459624220749 0.243889007335} H15 30 1
1 {} {0.330776929549 0.375123302802 0.424065347581} H16 31 1
1 {} {0.401726719016 0.390051189747 0.503635073963} H17 32 1
1 {} {0.301520616149 0.478582855928 0.538798857656} H18 33 1
1 {} {0.349158089039 0.492482941386 0.593747831269} H19 34 1
1 {} {0.481915666601 0.571594941432 0.300851789497} H20 35 1
1 {} {0.464892431829 0.578816707447 0.406836300602} H21 36 1
6 {} {0.657682829843 0.636629289426 0.507020335365} C4 37 1
14 {} {0.618187079153 0.572811773683 0.459098465449} Si6 38 1
14 {} {0.655329240517 0.723278866827 0.462161761252} Si7 39 1
8 {} {0.615928504254 0.581063823515 0.349455406725} O5 40 1
8 {} {0.637888784936 0.498029033474 0.483382990344} O6 41 1
6 {} {0.561085990787 0.578934714901 0.508150329869} C5 42 1
6 {} {0.607743010626 0.773738454056 0.506883434325} C6 43 1
8 {} {0.651014332979 0.712531295372 0.351703966273} O7 44 1
8 {} {0.702938447552 0.764634995441 0.477837897135} O8 45 1
14 {} {0.648505295256 0.420185988288 0.455487168034} Si8 46 1
7 {} {0.603162351175 0.367983902452 0.473612624429} N4 47 1
14 {} {0.583600835827 0.318782434102 0.385099847969} Si9 48 1
14 {} {0.57851409419 0.364686663587 0.580085857159} Si10 49 1
7 {} {0.613703241028 0.383444695945 0.667060102099} N5 50 1
7 {} {0.618658473254 0.256082176617 0.347833399293} N6 51 1
1 {} {0.653547187318 0.638176368279 0.580112406242} H22 52 1
1 {} {0.691741682078 0.617826922754 0.49457469844} H23 53 1
1 {} {0.628225062919 0.623443686729 0.32763928555} H24 54 1
1 {} {0.561261527229 0.568969607746 0.580274601826} H25 55 1
1 {} {0.539008240372 0.541995064462 0.476358326744} H26 56 1
1 {} {0.546665188472 0.628904558327 0.49731231783} H27 57 1
1 {} {0.606992613974 0.824159521279 0.477506130542} H28 58 1
1 {} {0.609803442452 0.779249389823 0.579820227417} H29 59 1
1 {} {0.57567562978 0.749558021839 0.491682184452} H30 60 1
1 {} {0.659050935432 0.749919404269 0.31375162095} H31 61 1
1 {} {0.703290547071 0.799678736446 0.522453430429} H32 62 1
1 {} {0.660048799362 0.415111698491 0.358744665675} H33 63 1
1 {} {0.687685408998 0.399788908356 0.510275026654} H34 64 1
1 {} {0.541844000138 0.286760571476 0.417969108408} H35 65 1
1 {} {0.57545288664 0.361636407158 0.305505379989} H36 66 1
1 {} {0.541316287927 0.414077001921 0.586283894587} H37 67 1
1 {} {0.561292152885 0.295272176518 0.591805084829} H38 68 1
1 {} {0.620290736374 0.432030213923 0.682005115745} H39 69 1
1 {} {0.640725431872 0.354329909138 0.680146649906} H40 70 1
1 {} {0.643278726784 0.267142834752 0.303562538563} H41 71 1
1 {} {0.628209079754 0.218314793425 0.389061749196} 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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Atom2 reference AsymmetricAtom
Key int 0
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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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Color string {{#65d9f0}}
Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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