iterations/neb0_image06_iter48.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_image06
@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 {} {0.217006634595 0.526523804846 0.328615306466} C1 1 1
14 {} {0.27072394481 0.489203189418 0.286877767749} Si1 2 1
14 {} {0.170388308847 0.534967090445 0.248048955353} Si2 3 1
8 {} {0.28327464724 0.520237645892 0.187748046025} O1 4 1
8 {} {0.309654069606 0.511746299336 0.358486566586} O2 5 1
6 {} {0.269184309889 0.395911886301 0.281232969826} C2 6 1
6 {} {0.138915562733 0.455232866613 0.230137462214} C3 7 1
8 {} {0.194928006364 0.561974715774 0.154725036021} O3 8 1
8 {} {0.134948382002 0.595163070889 0.276451200711} O4 9 1
14 {} {0.361589972943 0.53923806438 0.362848044245} Si3 10 1
7 {} {0.394608360112 0.473492441088 0.402382228555} N1 11 1
14 {} {0.445657512052 0.471902310771 0.348726964673} Si4 12 1
14 {} {0.376099759073 0.420814986491 0.488788612105} Si5 13 1
7 {} {0.347082852394 0.459051740314 0.574835313274} N2 14 1
7 {} {0.454979004856 0.560629303752 0.334391992352} N3 15 1
1 {} {0.205596733042 0.498074792736 0.3873627853} H1 16 1
1 {} {0.2252348561 0.577328296201 0.352389511511} H2 17 1
1 {} {0.258181513028 0.542705914272 0.158097790809} H3 18 1
1 {} {0.263881433176 0.372704457252 0.346856015294} H4 19 1
1 {} {0.30085933595 0.376780911528 0.254385473078} H5 20 1
1 {} {0.242387866987 0.379400343177 0.236288103775} H6 21 1
1 {} {0.112319843418 0.461737882111 0.180340941489} H7 22 1
1 {} {0.123252860646 0.438007274783 0.292482740933} H8 23 1
1 {} {0.160909227922 0.414841944217 0.206781804491} H9 24 1
1 {} {0.176065315143 0.584318449517 0.110942267337} H10 25 1
1 {} {0.106358003206 0.582177997813 0.302489409235} H11 26 1
1 {} {0.377916056775 0.558759860869 0.273248688814} H12 27 1
1 {} {0.361673276479 0.597711579088 0.425361203811} H13 28 1
1 {} {0.475631260919 0.430241072646 0.409843541156} H14 29 1
1 {} {0.450162731626 0.443049811193 0.257068702408} H15 30 1
1 {} {0.344532781976 0.37046768968 0.449339436826} H16 31 1
1 {} {0.416407301745 0.387378439491 0.527243213687} H17 32 1
1 {} {0.315912772545 0.476027992545 0.562771928801} H18 33 1
1 {} {0.363062504609 0.490410489256 0.6177997009} H19 34 1
1 {} {0.488535914345 0.562805077924 0.315292191355} H20 35 1
1 {} {0.449499656192 0.582451099406 0.399049263505} H21 36 1
6 {} {0.649891644447 0.641538437204 0.483582288409} C4 37 1
14 {} {0.609737560599 0.577938570743 0.443676432413} Si6 38 1
14 {} {0.642029654346 0.727207236847 0.437485039081} Si7 39 1
8 {} {0.597744540851 0.585879446264 0.335483007867} O5 40 1
8 {} {0.627346312383 0.500852921622 0.459569569644} O6 41 1
6 {} {0.557880515972 0.582681060271 0.508520030145} C5 42 1
6 {} {0.593224762642 0.776170349497 0.482541612947} C6 43 1
8 {} {0.637967644958 0.714840355486 0.327260811504} O7 44 1
8 {} {0.688838789208 0.770719106805 0.453223688923} O8 45 1
14 {} {0.634608404147 0.422051758506 0.432404785594} Si8 46 1
7 {} {0.588559006832 0.370935097459 0.450420946212} N4 47 1
14 {} {0.569152330652 0.321288506432 0.361794181385} Si9 48 1
14 {} {0.563774931892 0.367174959498 0.556991702637} Si10 49 1
7 {} {0.599626732439 0.386111551608 0.642985898977} N5 50 1
7 {} {0.603576819192 0.258628537001 0.323166086684} N6 51 1
1 {} {0.641381495116 0.641425254758 0.555504987298} H22 52 1
1 {} {0.68480100916 0.625837051042 0.473129857592} H23 53 1
1 {} {0.611639695917 0.624406461244 0.305555667688} H24 54 1
1 {} {0.559388158176 0.58243273713 0.582559203512} H25 55 1
1 {} {0.545657467328 0.533956536637 0.481907891233} H26 56 1
1 {} {0.537460757279 0.625517447878 0.484910667274} H27 57 1
1 {} {0.592401380271 0.826782944962 0.453329675821} H28 58 1
1 {} {0.59541258939 0.782055942133 0.555550905179} H29 59 1
1 {} {0.560809482883 0.75259311354 0.467987300781} H30 60 1
1 {} {0.644528808579 0.752416867899 0.288807072404} H31 61 1
1 {} {0.688654741762 0.803864023222 0.49940330961} H32 62 1
1 {} {0.645381447391 0.417535759338 0.3347929617} H33 63 1
1 {} {0.673845302181 0.401799895014 0.487143318586} H34 64 1
1 {} {0.527222214881 0.289442833888 0.394818994786} H35 65 1
1 {} {0.560899662188 0.364706504073 0.282041235152} H36 66 1
1 {} {0.526864420688 0.416188750411 0.565915249755} H37 67 1
1 {} {0.546735633415 0.297481860306 0.568516535286} H38 68 1
1 {} {0.605270090703 0.434877174523 0.659111193835} H39 69 1
1 {} {0.626614354328 0.356748839237 0.657352267986} H40 70 1
1 {} {0.628204897236 0.269544862493 0.279196440964} H41 71 1
1 {} {0.613122084244 0.220199489523 0.363435818323} 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
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@data
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