iterations/neb0_image05_iter74.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_image05
@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 {} {0.213412327216 0.527101864761 0.323209499155} C1 1 1
14 {} {0.266869307925 0.489781717801 0.281150439724} Si1 2 1
14 {} {0.166632557785 0.535655193499 0.242245394118} Si2 3 1
8 {} {0.279883716262 0.522613665175 0.183363287012} O1 4 1
8 {} {0.306106373154 0.510832248035 0.352843839674} O2 5 1
6 {} {0.265305105328 0.396717824329 0.274632994269} C2 6 1
6 {} {0.135095639904 0.455896262521 0.224432511324} C3 7 1
8 {} {0.191014053472 0.561918520803 0.147812056908} O3 8 1
8 {} {0.131098838083 0.596406665486 0.269665701932} O4 9 1
14 {} {0.3579474847 0.539077564228 0.357352202585} Si3 10 1
7 {} {0.392306773488 0.475594375288 0.398080920938} N1 11 1
14 {} {0.446029068244 0.473080862893 0.354492677435} Si4 12 1
14 {} {0.372671446259 0.421922262087 0.482953125157} Si5 13 1
7 {} {0.344025034148 0.460423171528 0.566981071765} N2 14 1
7 {} {0.46653307424 0.554755786598 0.355988932732} N3 15 1
1 {} {0.201764837881 0.498584914523 0.38177245797} H1 16 1
1 {} {0.22135645589 0.578106131196 0.346908797494} H2 17 1
1 {} {0.254492672617 0.543193439532 0.152588662481} H3 18 1
1 {} {0.260145708026 0.373875376938 0.340427872254} H4 19 1
1 {} {0.2970231856 0.37775978727 0.248030018122} H5 20 1
1 {} {0.238589859165 0.379822591965 0.229917708436} H6 21 1
1 {} {0.108551089468 0.462123779656 0.174242485984} H7 22 1
1 {} {0.119552661172 0.438261959226 0.286853338288} H8 23 1
1 {} {0.15758914016 0.416006263574 0.200851943667} H9 24 1
1 {} {0.172557589459 0.584715193482 0.104973270478} H10 25 1
1 {} {0.102947729574 0.583866248849 0.295705830167} H11 26 1
1 {} {0.374106417012 0.559662655562 0.266602860876} H12 27 1
1 {} {0.357847204445 0.597783090005 0.4185615231} H13 28 1
1 {} {0.472901075849 0.424140511538 0.409738760012} H14 29 1
1 {} {0.448264286706 0.453905088321 0.259806562611} H15 30 1
1 {} {0.341451359818 0.372435233426 0.442380747739} H16 31 1
1 {} {0.412505157837 0.388393156291 0.520433641289} H17 32 1
1 {} {0.31216523849 0.476266841024 0.556087693457} H18 33 1
1 {} {0.360176194159 0.490199390844 0.610903589846} H19 34 1
1 {} {0.49194165567 0.570818985905 0.314158299588} H20 35 1
1 {} {0.468436473055 0.579378086145 0.414638148354} H21 36 1
6 {} {0.648497753679 0.640329821328 0.489632042649} C4 37 1
14 {} {0.609084213823 0.574951248253 0.44378785086} Si6 38 1
14 {} {0.644882115989 0.726276564513 0.443918697071} Si7 39 1
8 {} {0.603897856026 0.583373024737 0.333741773937} O5 40 1
8 {} {0.62875208919 0.499878963089 0.465973578446} O6 41 1
6 {} {0.552873945323 0.580955870117 0.49718230101} C5 42 1
6 {} {0.597215041437 0.775555853781 0.489206951727} C6 43 1
8 {} {0.640648616688 0.71444136015 0.334081079331} O7 44 1
8 {} {0.692021419489 0.767947798155 0.458927507036} O8 45 1
14 {} {0.638095896281 0.421863167749 0.438609281223} Si8 46 1
7 {} {0.592235577807 0.36992869437 0.454764422048} N4 47 1
14 {} {0.573471790311 0.320954674428 0.369181092015} Si9 48 1
14 {} {0.567024318396 0.367067993797 0.56162670364} Si10 49 1
7 {} {0.603953442783 0.386153131787 0.650609084521} N5 50 1
7 {} {0.607003061027 0.258570438883 0.330373794944} N6 51 1
1 {} {0.644735676742 0.641231823596 0.562777317746} H22 52 1
1 {} {0.682368411949 0.62149537065 0.477209468081} H23 53 1
1 {} {0.616609322259 0.625650762491 0.311009632315} H24 54 1
1 {} {0.554190069152 0.573384958827 0.569211141222} H25 55 1
1 {} {0.531792566487 0.541411297934 0.470282225343} H26 56 1
1 {} {0.536529437888 0.629311900846 0.483308968852} H27 57 1
1 {} {0.596391259291 0.825744880486 0.459600610512} H28 58 1
1 {} {0.599129330835 0.78124235293 0.562044377274} H29 59 1
1 {} {0.565311323707 0.751321614426 0.473889736561} H30 60 1
1 {} {0.648146879233 0.751974467991 0.295949883712} H31 61 1
1 {} {0.69268292328 0.8027329065 0.505046739226} H32 62 1
1 {} {0.649362259098 0.41695181195 0.340588734171} H33 63 1
1 {} {0.67703886232 0.400837049872 0.492498372843} H34 64 1
1 {} {0.531037789597 0.289245447602 0.400422795649} H35 65 1
1 {} {0.564428960028 0.363992047696 0.287761676604} H36 66 1
1 {} {0.530459051954 0.415668740984 0.569154009311} H37 67 1
1 {} {0.550699480406 0.296840832956 0.574155624473} H38 68 1
1 {} {0.609180261656 0.432403682717 0.664219780152} H39 69 1
1 {} {0.62940866769 0.357317682859 0.662475356168} H40 70 1
1 {} {0.632428936166 0.26936973132 0.284782067729} H41 71 1
1 {} {0.616792430813 0.219848260082 0.371014619017} 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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Criteria string {{}}
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Table string {{}}
Type string atom
UseColor int 0
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@data
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