iterations/neb0_image01_iter22.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_image01
@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 {} {0.202513445579 0.529198726431 0.305642686892} C1 1 1
14 {} {0.25643632922 0.492188886569 0.2638220922} Si1 2 1
14 {} {0.155815612063 0.537666499638 0.224667388027} Si2 3 1
8 {} {0.269030384752 0.525313511005 0.166029153362} O1 4 1
8 {} {0.296441434655 0.512393726738 0.334732325593} O2 5 1
6 {} {0.254474472837 0.399005550581 0.256831626334} C2 6 1
6 {} {0.124266688417 0.457968234705 0.20692000777} C3 7 1
8 {} {0.180314592687 0.563436695912 0.130343186234} O3 8 1
8 {} {0.120487584199 0.598811343018 0.251655570431} O4 9 1
14 {} {0.347909031597 0.54136884789 0.339885723759} Si3 10 1
7 {} {0.382667153834 0.478514065767 0.381563720529} N1 11 1
14 {} {0.437098277919 0.476932539718 0.34071200482} Si4 12 1
14 {} {0.362280538265 0.424295399129 0.46430052412} Si5 13 1
7 {} {0.333129674965 0.462073638162 0.549714649059} N2 14 1
7 {} {0.459091435655 0.556646289221 0.346911313769} N3 15 1
1 {} {0.190890357288 0.500580081798 0.364114533677} H1 16 1
1 {} {0.210357880822 0.580039217086 0.329799737569} H2 17 1
1 {} {0.24350846402 0.545429830566 0.135263954001} H3 18 1
1 {} {0.249317471955 0.376009673875 0.322667980145} H4 19 1
1 {} {0.286193601963 0.379974013479 0.230068616147} H5 20 1
1 {} {0.227694868811 0.38192068991 0.21213773727} H6 21 1
1 {} {0.0977511926578 0.464172178291 0.156866383575} H7 22 1
1 {} {0.108731564333 0.440239688358 0.269108377501} H8 23 1
1 {} {0.146668698832 0.418156474166 0.183307889398} H9 24 1
1 {} {0.161821441659 0.586607672227 0.0871935058753} H10 25 1
1 {} {0.0920940787829 0.586438082989 0.27767650924} H11 26 1
1 {} {0.364306193545 0.561400043643 0.250002647856} H12 27 1
1 {} {0.346765821293 0.600245799414 0.400953071929} H13 28 1
1 {} {0.461087905525 0.424472442177 0.393261111453} H14 29 1
1 {} {0.43918960575 0.459605553931 0.243914871589} H15 30 1
1 {} {0.330797762657 0.375136803391 0.424040199425} H16 31 1
1 {} {0.401743050175 0.390029833593 0.503603859981} H17 32 1
1 {} {0.301511068734 0.478555366586 0.538773000752} H18 33 1
1 {} {0.349119867963 0.492492314039 0.593711654503} H19 34 1
1 {} {0.481934055136 0.571589529545 0.300874556211} H20 35 1
1 {} {0.464934755346 0.578829555673 0.406828957093} H21 36 1
6 {} {0.657679437496 0.63666869056 0.507018618807} C4 37 1
14 {} {0.61819512192 0.572807187394 0.459131828625} Si6 38 1
14 {} {0.655306733178 0.723294462814 0.462126682091} Si7 39 1
8 {} {0.615954681856 0.58106203363 0.349477467895} O5 40 1
8 {} {0.63794401055 0.498074679578 0.483450984598} O6 41 1
6 {} {0.56107713711 0.578924525837 0.508200575196} C5 42 1
6 {} {0.607737850165 0.773758947827 0.506883172373} C6 43 1
8 {} {0.651138169478 0.712496245144 0.351653108572} O7 44 1
8 {} {0.702912547971 0.764726554173 0.47779193877} O8 45 1
14 {} {0.648527765597 0.420206749302 0.455533886161} Si8 46 1
7 {} {0.603172913816 0.368016953848 0.473604446437} N4 47 1
14 {} {0.583606448894 0.318816445352 0.38509841545} Si9 48 1
14 {} {0.578502507961 0.364654670192 0.58011789937} Si10 49 1
7 {} {0.613685154796 0.38342794592 0.667074521964} N5 50 1
7 {} {0.618635725965 0.256107845894 0.347810721783} N6 51 1
1 {} {0.653569515059 0.638194851192 0.580101100575} H22 52 1
1 {} {0.691752235729 0.617908511703 0.494550845163} H23 53 1
1 {} {0.628221849909 0.623437911833 0.327616938135} H24 54 1
1 {} {0.561206066676 0.568995990248 0.580360477279} H25 55 1
1 {} {0.538994546755 0.541981009251 0.476418819605} H26 56 1
1 {} {0.5466321504 0.628879739918 0.497332893472} H27 57 1
1 {} {0.606984393101 0.824184717738 0.477493504764} H28 58 1
1 {} {0.609802819973 0.779272805619 0.579824588832} H29 59 1
1 {} {0.575672447343 0.74959781014 0.491711547166} H30 60 1
1 {} {0.659081959707 0.749936337049 0.313712113073} H31 61 1
1 {} {0.70328254496 0.799720354864 0.522481273902} H32 62 1
1 {} {0.660046853157 0.415121400017 0.358780920989} H33 63 1
1 {} {0.687702545976 0.399779148101 0.510331815631} H34 64 1
1 {} {0.541825883895 0.286804546556 0.417964625551} H35 65 1
1 {} {0.575447026844 0.361639601897 0.3055144125} H36 66 1
1 {} {0.541283536609 0.414015657362 0.586310469254} H37 67 1
1 {} {0.56131928349 0.295216496858 0.591784404041} H38 68 1
1 {} {0.620274662511 0.432028411703 0.681955894278} H39 69 1
1 {} {0.640720629379 0.354360286053 0.680176011622} H40 70 1
1 {} {0.643235156727 0.267154393232 0.303512121483} H41 71 1
1 {} {0.628169180454 0.218290244863 0.388997956043} 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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Atom1 reference AsymmetricAtom
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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Color string {{#65d9f0}}
Criteria string {{}}
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Table string {{}}
Type string atom
UseColor int 0
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@data
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