iterations/neb0_image05_iter20.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 {} {0.212949102327 0.527281899478 0.322500915751} C1 1 1
14 {} {0.266859013525 0.490281676603 0.280732956215} Si1 2 1
14 {} {0.166246778481 0.535705965507 0.241534950934} Si2 3 1
8 {} {0.279451837756 0.523274257587 0.182882115972} O1 4 1
8 {} {0.306818462538 0.510606257404 0.351681910323} O2 5 1
6 {} {0.264891289545 0.397094936044 0.273709133417} C2 6 1
6 {} {0.134702258202 0.456018718403 0.223798222121} C3 7 1
8 {} {0.190711122255 0.561647979499 0.147236838885} O3 8 1
8 {} {0.130891182971 0.596807332884 0.268537198411} O4 9 1
14 {} {0.358270099456 0.539508936497 0.356778448741} Si3 10 1
7 {} {0.392842502616 0.476473196337 0.398545671996} N1 11 1
14 {} {0.447116279853 0.474660925977 0.356852154176} Si4 12 1
14 {} {0.37264574372 0.422302644052 0.481304774136} Si5 13 1
7 {} {0.343529745732 0.460174988799 0.566700290116} N2 14 1
7 {} {0.467987499877 0.555122167623 0.361347856272} N3 15 1
1 {} {0.201324029424 0.498660524368 0.380974622492} H1 16 1
1 {} {0.220796169203 0.578127228827 0.346660223654} H2 17 1
1 {} {0.253957635633 0.543493563571 0.15212535269} H3 18 1
1 {} {0.259734364341 0.374078634617 0.339523353145} H4 19 1
1 {} {0.296606060235 0.378046646514 0.246964791588} H5 20 1
1 {} {0.238109946294 0.380013680212 0.229001534547} H6 21 1
1 {} {0.108189458909 0.462262922191 0.173746584396} H7 22 1
1 {} {0.119158951449 0.438313140059 0.285990746932} H8 23 1
1 {} {0.15709595 0.416211277193 0.200176445297} H9 24 1
1 {} {0.172200950932 0.584718124734 0.104040820285} H10 25 1
1 {} {0.102506517846 0.584470763815 0.294594428711} H11 26 1
1 {} {0.374694011837 0.559468126279 0.266965521942} H12 27 1
1 {} {0.357193933133 0.598333793595 0.417862295184} H13 28 1
1 {} {0.471506704888 0.422990030394 0.409883731282} H14 29 1
1 {} {0.449562260506 0.457207751387 0.260154273123} H15 30 1
1 {} {0.341225951938 0.373232149621 0.440939340763} H16 31 1
1 {} {0.412162407694 0.388133941183 0.520422941356} H17 32 1
1 {} {0.311910978526 0.476679680657 0.555640034064} H18 33 1
1 {} {0.359547989841 0.490616268956 0.610625586074} H19 34 1
1 {} {0.492144912729 0.569358212695 0.317406493291} H20 35 1
1 {} {0.473650897572 0.577045323436 0.421539227663} H21 36 1
6 {} {0.647505644106 0.638728857612 0.490097319466} C4 37 1
14 {} {0.608227622189 0.574910975793 0.442568436613} Si6 38 1
14 {} {0.644915501381 0.725242943817 0.445207294681} Si7 39 1
8 {} {0.605204504176 0.583141108684 0.333025074994} O5 40 1
8 {} {0.627536001192 0.49998464533 0.466494230245} O6 41 1
6 {} {0.551601414072 0.581271932194 0.493054244337} C5 42 1
6 {} {0.597340335035 0.775669950876 0.490019685109} C6 43 1
8 {} {0.640581958856 0.714443181238 0.334805189575} O7 44 1
8 {} {0.692560771775 0.76659358066 0.460884190889} O8 45 1
14 {} {0.638153175535 0.422120594026 0.438710449926} Si8 46 1
7 {} {0.592765950985 0.369806968159 0.456458595959} N4 47 1
14 {} {0.573214898139 0.320789556045 0.36831472151} Si9 48 1
14 {} {0.568124529381 0.366607146763 0.563508169475} Si10 49 1
7 {} {0.603259927413 0.385335977966 0.649765005718} N5 50 1
7 {} {0.608186285993 0.257871819326 0.330772527694} N6 51 1
1 {} {0.64316673498 0.640072801729 0.563112148585} H22 52 1
1 {} {0.681510739667 0.619909402729 0.47766275038} H23 53 1
1 {} {0.617732786362 0.625232440498 0.310843478398} H24 54 1
1 {} {0.551314673169 0.571284091993 0.56523271593} H25 55 1
1 {} {0.530479834548 0.543259634645 0.461155884952} H26 56 1
1 {} {0.536587900056 0.630669970101 0.480950247911} H27 57 1
1 {} {0.596571459828 0.826093334586 0.460593768348} H28 58 1
1 {} {0.599383978087 0.781199268908 0.562962134175} H29 59 1
1 {} {0.565273299765 0.751537343468 0.474827851653} H30 60 1
1 {} {0.648636892022 0.751800965533 0.296823565782} H31 61 1
1 {} {0.692885712003 0.801629944619 0.50556568819} H32 62 1
1 {} {0.649616921158 0.41707493317 0.341869039629} H33 63 1
1 {} {0.677267477488 0.401799945313 0.49341707341} H34 64 1
1 {} {0.531457347147 0.288741378394 0.401127435885} H35 65 1
1 {} {0.565048088606 0.36351522614 0.288807681995} H36 66 1
1 {} {0.5308164168 0.416033493084 0.569679741727} H37 67 1
1 {} {0.550889091453 0.297103104835 0.574973179966} H38 68 1
1 {} {0.609839320625 0.433862326465 0.665128883654} H39 69 1
1 {} {0.630288093188 0.356298775376 0.663326469769} H40 70 1
1 {} {0.632817311321 0.269083269501 0.286602902942} H41 71 1
1 {} {0.617722252064 0.220158395098 0.372078582303} 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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@end
@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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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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