iterations/neb0_image09_iter26.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_image09
@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 {} {0.224119795709 0.525237862109 0.34064099035} C1 1 1
14 {} {0.278001256477 0.488254720589 0.298822844585} Si1 2 1
14 {} {0.177494578686 0.533704998355 0.2597403881} Si2 3 1
8 {} {0.290618500151 0.521089024828 0.200914074827} O1 4 1
8 {} {0.317465229519 0.509047869447 0.370164314023} O2 5 1
6 {} {0.276140086721 0.395063350528 0.291947113548} C2 6 1
6 {} {0.145920714989 0.45398050505 0.241919918819} C3 7 1
8 {} {0.20196597878 0.559824334727 0.165558620106} O3 8 1
8 {} {0.142080157908 0.59471002725 0.286751519786} O4 9 1
14 {} {0.368820139866 0.537698469457 0.374286818276} Si3 10 1
7 {} {0.40226061362 0.473028266876 0.415811791745} N1 11 1
14 {} {0.455350164251 0.472122811207 0.368205901471} Si4 12 1
14 {} {0.383196354879 0.419112174283 0.500622725569} Si5 13 1
7 {} {0.354555419953 0.458117247776 0.585576436211} N2 14 1
7 {} {0.467891528298 0.555867534895 0.361202077661} N3 15 1
1 {} {0.21255470615 0.496611763259 0.399135839806} H1 16 1
1 {} {0.232028206655 0.576043890046 0.36480446693} H2 17 1
1 {} {0.265136938108 0.54144034118 0.170253290286} H3 18 1
1 {} {0.270963343635 0.372000130206 0.357753937697} H4 19 1
1 {} {0.307845955985 0.375961662899 0.265182474474} H5 20 1
1 {} {0.249366212526 0.377985504078 0.247233620678} H6 21 1
1 {} {0.119400564279 0.460204620645 0.191902659751} H7 22 1
1 {} {0.130383665145 0.436299271683 0.304151482086} H8 23 1
1 {} {0.168305034375 0.414126628609 0.218361772068} H9 24 1
1 {} {0.183395793173 0.582711897302 0.122220573872} H10 25 1
1 {} {0.113698682724 0.582290171933 0.312883293527} H11 26 1
1 {} {0.385229227697 0.557086163363 0.284436778345} H12 27 1
1 {} {0.368581499954 0.596336549129 0.436223732816} H13 28 1
1 {} {0.482160435519 0.424558701411 0.424757081724} H14 29 1
1 {} {0.459786028819 0.449058182776 0.272049904962} H15 30 1
1 {} {0.352062356692 0.370218577099 0.459704821965} H16 31 1
1 {} {0.423415694954 0.385962211194 0.538605383228} H17 32 1
1 {} {0.322938410648 0.47462328493 0.573925119029} H18 33 1
1 {} {0.370798843288 0.488703875079 0.629232974579} H19 34 1
1 {} {0.497127796502 0.565320745023 0.330140923931} H20 35 1
1 {} {0.466541645771 0.577832824709 0.422089620704} H21 36 1
6 {} {0.640270685149 0.642830871286 0.472067899667} C4 37 1
14 {} {0.600996802889 0.578849099036 0.429080460785} Si6 38 1
14 {} {0.634238328059 0.728344583064 0.426546500376} Si7 39 1
8 {} {0.593079394773 0.585606983772 0.319116417592} O5 40 1
8 {} {0.617557886929 0.501918358823 0.44783697146} O6 41 1
6 {} {0.547451296333 0.585037485525 0.48810023409} C5 42 1
6 {} {0.586154861538 0.777501677584 0.471780859661} C6 43 1
8 {} {0.62952842671 0.716302842009 0.316457070562} O7 44 1
8 {} {0.681552916731 0.769555000847 0.442360900162} O8 45 1
14 {} {0.627172699008 0.423094534419 0.420173816591} Si8 46 1
7 {} {0.581514446724 0.371997087247 0.438889114539} N4 47 1
14 {} {0.561994491064 0.322583136354 0.350025597909} Si9 48 1
14 {} {0.55706289224 0.368380789341 0.545442646601} Si10 49 1
7 {} {0.592491972639 0.387258288363 0.631819648737} N5 50 1
7 {} {0.596986833926 0.259950109586 0.312549381481} N6 51 1
1 {} {0.632415310788 0.641882831412 0.543981801977} H22 52 1
1 {} {0.674192207742 0.623718021644 0.460217519236} H23 53 1
1 {} {0.60567443453 0.626972306587 0.292870670732} H24 54 1
1 {} {0.545652528944 0.578108586389 0.561687205512} H25 55 1
1 {} {0.534266557116 0.539077861523 0.456682515975} H26 56 1
1 {} {0.528244191674 0.630136415425 0.467047910751} H27 57 1
1 {} {0.585422184785 0.827914823539 0.442380944584} H28 58 1
1 {} {0.58817679981 0.783217770192 0.544674902568} H29 59 1
1 {} {0.554011061322 0.753603939141 0.456639568535} H30 60 1
1 {} {0.637335326169 0.753795427099 0.278467839667} H31 61 1
1 {} {0.681672090528 0.804086710623 0.487517727175} H32 62 1
1 {} {0.638399209898 0.419035418203 0.323558169103} H33 63 1
1 {} {0.666234251842 0.403673935989 0.475402530476} H34 64 1
1 {} {0.520298064156 0.290690919603 0.382933694352} H35 65 1
1 {} {0.553814996183 0.365614036142 0.270772453105} H36 66 1
1 {} {0.520261924624 0.418005864022 0.553641765672} H37 67 1
1 {} {0.539654248884 0.299059394791 0.556859096567} H38 68 1
1 {} {0.598640337234 0.435950460792 0.647208437927} H39 69 1
1 {} {0.619541908332 0.358138462546 0.645708633817} H40 70 1
1 {} {0.621610466507 0.271087010492 0.268341461938} H41 71 1
1 {} {0.606504258294 0.222085754203 0.353750457001} H42 72 1
@end
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Constraints string {a b c A B G}
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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}}}
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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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