iterations/neb0_image02_iter32.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_image02
@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 {} {0.205123140464 0.528781480521 0.309788594639} C1 1 1
14 {} {0.258992142465 0.491689125547 0.268024344795} Si1 2 1
14 {} {0.158376366142 0.537197541214 0.228900162371} Si2 3 1
8 {} {0.271615157854 0.52459720365 0.170126003585} O1 4 1
8 {} {0.299095497969 0.511986996893 0.338951255873} O2 5 1
6 {} {0.257038136135 0.39851562337 0.261156635028} C2 6 1
6 {} {0.12682955357 0.457482309343 0.211142829869} C3 7 1
8 {} {0.182787507205 0.562900066381 0.134454879856} O3 8 1
8 {} {0.123058500198 0.59832687674 0.256031296788} O4 9 1
14 {} {0.350505550677 0.540991125045 0.344184055773} Si3 10 1
7 {} {0.385300294812 0.478101436104 0.385819860509} N1 11 1
14 {} {0.439657583564 0.476347313864 0.344660771608} Si4 12 1
14 {} {0.364940970266 0.423847046322 0.468643174048} Si5 13 1
7 {} {0.33570549804 0.461526821821 0.55401532083} N2 14 1
7 {} {0.461646298445 0.556073986477 0.350720338647} N3 15 1
1 {} {0.193492869321 0.500180290094 0.368264018947} H1 16 1
1 {} {0.212980793431 0.579629398484 0.333876641778} H2 17 1
1 {} {0.246147484217 0.5449359425 0.13937851707} H3 18 1
1 {} {0.251856679824 0.375425584603 0.326928884583} H4 19 1
1 {} {0.288752519419 0.379484707357 0.234388123093} H5 20 1
1 {} {0.230262604419 0.381532998457 0.216369762361} H6 21 1
1 {} {0.100339558159 0.463740848737 0.161024494346} H7 22 1
1 {} {0.111252452819 0.439757288948 0.27329463748} H8 23 1
1 {} {0.149226839205 0.417661691379 0.187525974498} H9 24 1
1 {} {0.164312797539 0.586159100019 0.0914265938027} H10 25 1
1 {} {0.0946750962665 0.585903459329 0.281998758663} H11 26 1
1 {} {0.366938291693 0.561016415165 0.254342258576} H12 27 1
1 {} {0.34936987931 0.599810944697 0.405235346576} H13 28 1
1 {} {0.463651642986 0.423919965067 0.39727288502} H14 29 1
1 {} {0.441745791759 0.458959744644 0.247936438802} H15 30 1
1 {} {0.333489706196 0.374705408758 0.428205422823} H16 31 1
1 {} {0.404404154827 0.389552871614 0.507775627385} H17 32 1
1 {} {0.304079622523 0.477983273409 0.542823931022} H18 33 1
1 {} {0.351622162323 0.492072274392 0.597866822553} H19 34 1
1 {} {0.484576690002 0.570983201832 0.304947069002} H20 35 1
1 {} {0.467319667606 0.578367463778 0.410699485903} H21 36 1
6 {} {0.655148115899 0.637205320257 0.502769336788} C4 37 1
14 {} {0.615653817601 0.573275644826 0.455132503461} Si6 38 1
14 {} {0.65271464205 0.723834922151 0.457979871789} Si7 39 1
8 {} {0.613086620822 0.581631555821 0.345460283207} O5 40 1
8 {} {0.635448868759 0.498616762129 0.479210637362} O6 41 1
6 {} {0.558587315721 0.579411379687 0.504436958361} C5 42 1
6 {} {0.605137813257 0.774291718055 0.502755382268} C6 43 1
8 {} {0.648405911829 0.712996503917 0.3474494514} O7 44 1
8 {} {0.700287536412 0.765272948455 0.47339233639} O8 45 1
14 {} {0.645980146923 0.420719193579 0.451435484005} Si8 46 1
7 {} {0.600653181526 0.368437159194 0.46938860171} N4 47 1
14 {} {0.58111351249 0.319313384099 0.380899871633} Si9 48 1
14 {} {0.576003803302 0.365113655887 0.575837610363} Si10 49 1
7 {} {0.610955285169 0.38387379024 0.662169169415} N5 50 1
7 {} {0.615986073684 0.256346147341 0.343314086711} N6 51 1
1 {} {0.651031074717 0.638656535241 0.575844371457} H22 52 1
1 {} {0.689239398696 0.618530336336 0.490245134603} H23 53 1
1 {} {0.625571340301 0.62385019278 0.32347480625} H24 54 1
1 {} {0.558616902787 0.569625867695 0.576621673277} H25 55 1
1 {} {0.536671250958 0.542297186867 0.472615664164} H26 56 1
1 {} {0.544082754829 0.629262789718 0.493270304662} H27 57 1
1 {} {0.604399302067 0.824693689832 0.473281561624} H28 58 1
1 {} {0.60718963836 0.779855826052 0.575691961626} H29 59 1
1 {} {0.573066403139 0.750148924344 0.487580733842} H30 60 1
1 {} {0.656492500408 0.750352201074 0.309496003839} H31 61 1
1 {} {0.700672415978 0.800232275799 0.518213788606} H32 62 1
1 {} {0.657461942753 0.415623166166 0.354552788998} H33 63 1
1 {} {0.685173042536 0.400329920272 0.506229987918} H34 64 1
1 {} {0.539284959637 0.287472192771 0.413815616781} H35 65 1
1 {} {0.572901158052 0.362236565897 0.301310939794} H36 66 1
1 {} {0.538666745265 0.414322021883 0.582351902313} H37 67 1
1 {} {0.558825150996 0.295533028788 0.5876923521} H38 68 1
1 {} {0.617650781307 0.432778264856 0.677876928393} H39 69 1
1 {} {0.638337885032 0.354675568444 0.676203262944} H40 70 1
1 {} {0.640561092838 0.267587868887 0.299177780067} H41 71 1
1 {} {0.625449976994 0.21875059303 0.384427771071} H42 72 1
@end
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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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@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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Type string atom
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