iterations/neb0_image06_iter71.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_image06
@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 {} {0.205723815707 0.528680164894 0.31464627404} C1 1 1
14 {} {0.258173794412 0.490800825375 0.268991206601} Si1 2 1
14 {} {0.158964040414 0.537572347154 0.229888742498} Si2 3 1
8 {} {0.274611306499 0.542832129407 0.184458472931} O1 4 1
8 {} {0.302882990987 0.49312527565 0.33426401721} O2 5 1
6 {} {0.255512648132 0.40017125432 0.254533219841} C2 6 1
6 {} {0.125186053889 0.458039434574 0.213030108006} C3 7 1
8 {} {0.182435358831 0.555579509012 0.129677974666} O3 8 1
8 {} {0.123325878871 0.602530306274 0.245449898604} O4 9 1
14 {} {0.359199757141 0.539727452585 0.353435672086} Si3 10 1
7 {} {0.400660894537 0.489923553379 0.417806993514} N1 11 1
14 {} {0.472239296169 0.477675698146 0.434690660128} Si4 12 1
14 {} {0.367703924232 0.429351349254 0.480730822697} Si5 13 1
7 {} {0.335568787546 0.468323412811 0.552051606247} N2 14 1
7 {} {0.57436970433 0.546868588325 0.51528238696} N3 15 1
1 {} {0.19111605805 0.498442085307 0.369860164872} H1 16 1
1 {} {0.209885540853 0.581177266074 0.340601470836} H2 17 1
1 {} {0.24452283158 0.546164303873 0.144390920071} H3 18 1
1 {} {0.251718871913 0.380215008868 0.321426021781} H4 19 1
1 {} {0.287789324891 0.384074661969 0.22900279593} H5 20 1
1 {} {0.229607573072 0.382682557033 0.213256013684} H6 21 1
1 {} {0.0988291301519 0.461731664936 0.160646092013} H7 22 1
1 {} {0.110580986538 0.435892320662 0.27494605066} H8 23 1
1 {} {0.151774399936 0.422588424056 0.187887199146} H9 24 1
1 {} {0.166335655564 0.583086925016 0.0900849846228} H10 25 1
1 {} {0.0959540880657 0.599046473279 0.272355562905} H11 26 1
1 {} {0.374312196844 0.56199746082 0.254398827723} H12 27 1
1 {} {0.346661806825 0.602245341964 0.401489591605} H13 28 1
1 {} {0.469630900187 0.345483585421 0.471119335802} H14 29 1
1 {} {0.471894801302 0.566881652028 0.311718034145} H15 30 1
1 {} {0.337826582256 0.387857415 0.405183274753} H16 31 1
1 {} {0.407641149694 0.388444065383 0.502940856358} H17 32 1
1 {} {0.302784543883 0.476313937817 0.535422990249} H18 33 1
1 {} {0.35867730199 0.488134660915 0.594255811133} H19 34 1
1 {} {0.549350052273 0.596950882723 0.341176104638} H20 35 1
1 {} {0.640884669502 0.541068553737 0.665905142345} H21 36 1
6 {} {0.60670763919 0.637998227462 0.502117807976} C4 37 1
14 {} {0.580254834337 0.563942541356 0.410225878513} Si6 38 1
14 {} {0.637792697655 0.722612162808 0.459585004916} Si7 39 1
8 {} {0.638261235633 0.5637565671 0.273059221113} O5 40 1
8 {} {0.60409654869 0.492188242342 0.473054221006} O6 41 1
6 {} {0.493465503057 0.580855546657 0.367150749683} C5 42 1
6 {} {0.604466295876 0.776936625202 0.510241800086} C6 43 1
8 {} {0.639981854946 0.710361873337 0.353809732585} O7 44 1
8 {} {0.694439186386 0.729476832785 0.485290399356} O8 45 1
14 {} {0.639567402821 0.415573690307 0.45273637516} Si8 46 1
7 {} {0.59816425275 0.361065085631 0.461531127241} N4 47 1
14 {} {0.588920120193 0.317920915702 0.388160384252} Si9 48 1
14 {} {0.574272317089 0.372523403027 0.574607875415} Si10 49 1
7 {} {0.609482890189 0.386367878097 0.659553842617} N5 50 1
7 {} {0.61714030676 0.256985689208 0.34857202194} N6 51 1
1 {} {0.622400947346 0.629574222781 0.581620868106} H22 52 1
1 {} {0.627851165626 0.56614614655 0.457833648599} H23 53 1
1 {} {0.644506843938 0.640013211507 0.306723569774} H24 54 1
1 {} {0.46844021236 0.494897556263 0.441243669234} H25 55 1
1 {} {0.444247437133 0.600920555707 0.267022161291} H26 56 1
1 {} {0.51262635017 0.692267186944 0.416539167957} H27 57 1
1 {} {0.606237996406 0.824080769449 0.477581542214} H28 58 1
1 {} {0.606003209103 0.778810335188 0.58367818231} H29 59 1
1 {} {0.576413925766 0.746282429396 0.489710154702} H30 60 1
1 {} {0.65640240958 0.750513883617 0.325886388773} H31 61 1
1 {} {0.700675914513 0.785712745945 0.512723270155} H32 62 1
1 {} {0.659168112687 0.42198848833 0.353943464685} H33 63 1
1 {} {0.680787851 0.409979112866 0.504714311253} H34 64 1
1 {} {0.540475451728 0.289937705629 0.414048648887} H35 65 1
1 {} {0.572642400852 0.362117160949 0.29926782365} H36 66 1
1 {} {0.539343020846 0.417014456423 0.564876660423} H37 67 1
1 {} {0.559398944346 0.298222145157 0.586850659908} H38 68 1
1 {} {0.618809977389 0.431966890501 0.672508730465} H39 69 1
1 {} {0.635146153479 0.352049674561 0.670481344235} H40 70 1
1 {} {0.644890820193 0.269458883882 0.306827817641} H41 71 1
1 {} {0.62985845605 0.225103012138 0.399026382018} 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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@end
@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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