iterations/neb0_image08_iter62.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_image08
@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 {} {0.225802920105 0.524603253417 0.345537507485} C1 1 1
14 {} {0.278375191862 0.486907149644 0.303829116409} Si1 2 1
14 {} {0.180156435493 0.53384933833 0.265511014136} Si2 3 1
8 {} {0.293130552914 0.516721354886 0.205289913969} O1 4 1
8 {} {0.310173823672 0.514194211169 0.385811074553} O2 5 1
6 {} {0.279781692424 0.39375647332 0.298947336483} C2 6 1
6 {} {0.149699741717 0.453489215074 0.247359048431} C3 7 1
8 {} {0.205453929685 0.561192881456 0.172990229971} O3 8 1
8 {} {0.144925718107 0.594027123672 0.294896248291} O4 9 1
14 {} {0.363602005325 0.532215020732 0.378782232612} Si3 10 1
7 {} {0.394950186959 0.460662428569 0.402652596353} N1 11 1
14 {} {0.441757966118 0.46661000451 0.335215242465} Si4 12 1
14 {} {0.383667616853 0.415166785204 0.501965013057} Si5 13 1
7 {} {0.358347175552 0.456683965797 0.587925539554} N2 14 1
7 {} {0.438881140625 0.550530129446 0.29680563206} N3 15 1
1 {} {0.216053249209 0.496105926548 0.405128127986} H1 16 1
1 {} {0.236412955548 0.574319450003 0.369243186866} H2 17 1
1 {} {0.269121638643 0.540662924026 0.17491775649} H3 18 1
1 {} {0.274477252373 0.370606543436 0.364715687574} H4 19 1
1 {} {0.311634330958 0.374940934667 0.272268968136} H5 20 1
1 {} {0.253244706805 0.376414882279 0.253638982552} H6 21 1
1 {} {0.123192707906 0.459762008287 0.197561124006} H7 22 1
1 {} {0.13428511892 0.43677005326 0.310246079508} H8 23 1
1 {} {0.171864695558 0.413048357509 0.224568259971} H9 24 1
1 {} {0.186651279841 0.582827554608 0.12848265536} H10 25 1
1 {} {0.11694556074 0.579284110376 0.32099039718} H11 26 1
1 {} {0.370343527568 0.55305898924 0.283186031223} H12 27 1
1 {} {0.373967879643 0.589399097547 0.438828335789} H13 28 1
1 {} {0.482701311297 0.461371608948 0.389222140619} H14 29 1
1 {} {0.44519379354 0.407911264282 0.263350338972} H15 30 1
1 {} {0.352697267752 0.361021500211 0.47960701232} H16 31 1
1 {} {0.424808680966 0.387130044167 0.541700002091} H17 32 1
1 {} {0.326634293732 0.473866365094 0.582680711562} H18 33 1
1 {} {0.373968308713 0.486294698677 0.633651065124} H19 34 1
1 {} {0.461272750472 0.580400101228 0.316139376845} H20 35 1
1 {} {0.410640137205 0.590792490325 0.302013840791} H21 36 1
6 {} {0.657049694602 0.64665143062 0.467030218491} C4 37 1
14 {} {0.611332796732 0.577952444356 0.440460521663} Si6 38 1
14 {} {0.639100911821 0.731667890786 0.419766197508} Si7 39 1
8 {} {0.582332800052 0.593308347886 0.349129648238} O5 40 1
8 {} {0.633129482101 0.501822202607 0.442712198856} O6 41 1
6 {} {0.570938793131 0.579057174825 0.533140985141} C5 42 1
6 {} {0.585728815818 0.774703701015 0.464480039584} C6 43 1
8 {} {0.630058003736 0.719878523734 0.310442683501} O7 44 1
8 {} {0.679508250561 0.789292316569 0.428741872789} O8 45 1
14 {} {0.627931207623 0.42327303606 0.415581723722} Si8 46 1
7 {} {0.57899917223 0.376697804448 0.433989405807} N4 47 1
14 {} {0.558553867404 0.324415788439 0.345899005339} Si9 48 1
14 {} {0.554796259985 0.368219295487 0.540154714615} Si10 49 1
7 {} {0.591560583839 0.385680984462 0.62754539618} N5 50 1
7 {} {0.592451855269 0.261193410372 0.306208315473} N6 51 1
1 {} {0.65229728249 0.652336815604 0.540120678683} H22 52 1
1 {} {0.693781975165 0.649786362739 0.470467536857} H23 53 1
1 {} {0.59319381136 0.623241778974 0.30219840358} H24 54 1
1 {} {0.582834893666 0.607979475769 0.586680226809} H25 55 1
1 {} {0.559898158854 0.53006240483 0.563827591388} H26 56 1
1 {} {0.539000204689 0.593238138606 0.508207075142} H27 57 1
1 {} {0.583190175802 0.825289878528 0.43481260637} H28 58 1
1 {} {0.58541879446 0.782939581951 0.53691164062} H29 59 1
1 {} {0.553233670777 0.751409440263 0.448375607301} H30 60 1
1 {} {0.632708648678 0.755395934645 0.267478451537} H31 61 1
1 {} {0.680304430333 0.814041290479 0.482568004356} H32 62 1
1 {} {0.634781069029 0.415424057639 0.317216750391} H33 63 1
1 {} {0.664973999139 0.394873803393 0.468034867781} H34 64 1
1 {} {0.516736445283 0.29119682355 0.377560346289} H35 65 1
1 {} {0.549552255279 0.36667650465 0.265410036127} H36 66 1
1 {} {0.518705710299 0.417620794457 0.556876780652} H37 67 1
1 {} {0.536659767497 0.298662544833 0.550730731087} H38 68 1
1 {} {0.595191128835 0.434454006273 0.643981172153} H39 69 1
1 {} {0.61913566649 0.359076335149 0.642315319287} H40 70 1
1 {} {0.616595321385 0.271753623555 0.260611726935} H41 71 1
1 {} {0.601194452068 0.221430762899 0.344481654741} 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}}}
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@data
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Atom2 reference AsymmetricAtom
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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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Criteria string {{}}
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Table string {{}}
Type string atom
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@data
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