iterations/neb0_image04_iter68.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 {} {0.210856710778 0.527629037633 0.318624610372} C1 1 1
14 {} {0.264402072279 0.490065821245 0.276686772109} Si1 2 1
14 {} {0.164122766863 0.536136691378 0.238019181678} Si2 3 1
8 {} {0.27701626536 0.522072393171 0.178208276601} O1 4 1
8 {} {0.304042282866 0.511481480416 0.347888029265} O2 5 1
6 {} {0.262641626073 0.396926131647 0.270673374884} C2 6 1
6 {} {0.132462030317 0.456461993432 0.220296046735} C3 7 1
8 {} {0.18829996417 0.562450405916 0.14356046952} O3 8 1
8 {} {0.128569511238 0.596790515363 0.265976931211} O4 9 1
14 {} {0.35560491507 0.540171635386 0.353073412478} Si3 10 1
7 {} {0.390008733648 0.476473500161 0.39416015793} N1 11 1
14 {} {0.443757471073 0.474528911037 0.350144546654} Si4 12 1
14 {} {0.370210658932 0.42230296536 0.478136072721} Si5 13 1
7 {} {0.34122254377 0.460561457392 0.562914464117} N2 14 1
7 {} {0.463666379441 0.555740176635 0.352265406331} N3 15 1
1 {} {0.199238121332 0.499237742237 0.37736736895} H1 16 1
1 {} {0.218897825979 0.578575219947 0.342424484989} H2 17 1
1 {} {0.251714094343 0.5433942593 0.148152958557} H3 18 1
1 {} {0.257323893114 0.373981009903 0.336414511547} H4 19 1
1 {} {0.294326121889 0.377867826381 0.243949216406} H5 20 1
1 {} {0.235897942185 0.380243765544 0.225773517692} H6 21 1
1 {} {0.105946751267 0.462816732084 0.170167460314} H7 22 1
1 {} {0.116860860924 0.439030953138 0.282650101509} H8 23 1
1 {} {0.154743763935 0.416388619309 0.196845101642} H9 24 1
1 {} {0.169809470934 0.585394395699 0.100752851516} H10 25 1
1 {} {0.100386124672 0.584034022478 0.291583692788} H11 26 1
1 {} {0.372134599951 0.560397704205 0.263054748268} H12 27 1
1 {} {0.354945988848 0.598643116876 0.414888942951} H13 28 1
1 {} {0.469722357399 0.424464569267 0.404954947684} H14 29 1
1 {} {0.445706484636 0.453987224072 0.254853974913} H15 30 1
1 {} {0.338928260101 0.373084030128 0.437858409462} H16 31 1
1 {} {0.409895987999 0.388752227447 0.516476025355} H17 32 1
1 {} {0.309489016405 0.47654788087 0.551816003366} H18 33 1
1 {} {0.357119303756 0.490860876518 0.606809908037} H19 34 1
1 {} {0.489366830607 0.5690381807 0.311039416911} H20 35 1
1 {} {0.46632346147 0.579470371001 0.411592091584} H21 36 1
6 {} {0.651212284112 0.639251478096 0.493819549651} C4 37 1
14 {} {0.611509707546 0.574763208764 0.448065996846} Si6 38 1
14 {} {0.647607317035 0.72558861646 0.448140434742} Si7 39 1
8 {} {0.606175207239 0.583187260554 0.33879257886} O5 40 1
8 {} {0.631461560008 0.499867029385 0.470608933996} O6 41 1
6 {} {0.555424254857 0.58035496674 0.501158949606} C5 42 1
6 {} {0.599676210407 0.775339655362 0.492920629669} C6 43 1
8 {} {0.643595791889 0.713916640472 0.338096930698} O7 44 1
8 {} {0.694706525692 0.767850780051 0.4635252817} O8 45 1
14 {} {0.640759700168 0.421490816247 0.442450843394} Si8 46 1
7 {} {0.594983289783 0.37018756791 0.460418570743} N4 47 1
14 {} {0.575267484706 0.320938503956 0.371669265756} Si9 48 1
14 {} {0.570517029483 0.366100596142 0.566828426374} Si10 49 1
7 {} {0.605388232181 0.384981475788 0.653553528796} N5 50 1
7 {} {0.610174315684 0.257884998282 0.334148784629} N6 51 1
1 {} {0.646993206127 0.640674395214 0.56687076946} H22 52 1
1 {} {0.685448257547 0.62136310863 0.481643273515} H23 53 1
1 {} {0.619171876041 0.6245350164 0.315099031254} H24 54 1
1 {} {0.556435358071 0.573024937103 0.573765980397} H25 55 1
1 {} {0.534425302061 0.540605891829 0.472822710125} H26 56 1
1 {} {0.539326947014 0.628677014416 0.487144815824} H27 57 1
1 {} {0.598849454291 0.825788319062 0.463510703071} H28 58 1
1 {} {0.601762669898 0.780987965832 0.565922979781} H29 59 1
1 {} {0.567560171312 0.751253077434 0.477935729882} H30 60 1
1 {} {0.650948006471 0.751477987338 0.299705325991} H31 61 1
1 {} {0.695088297163 0.802316093594 0.509765872643} H32 62 1
1 {} {0.652019338151 0.416659581965 0.345858494501} H33 63 1
1 {} {0.679685603153 0.400589850283 0.497351450537} H34 64 1
1 {} {0.533664753162 0.28891575565 0.40455057472} H35 65 1
1 {} {0.567193017369 0.363607519804 0.29218363889} H36 66 1
1 {} {0.532791804732 0.414866890204 0.573645416038} H37 67 1
1 {} {0.55354379977 0.296197050279 0.578334194053} H38 68 1
1 {} {0.611994788345 0.433570820166 0.668482747063} H39 69 1
1 {} {0.632647982746 0.356188175764 0.667143421236} H40 70 1
1 {} {0.634680664675 0.268718620823 0.289290001386} H41 71 1
1 {} {0.619326412568 0.219577408608 0.374528811982} 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
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@data
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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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Type string atom
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