iterations/neb0_image08_iter44.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_image08
@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 {} {0.224240279714 0.525244734596 0.340867911126} C1 1 1
14 {} {0.2776992132 0.487952322562 0.298995096884} Si1 2 1
14 {} {0.177878254675 0.533708531121 0.260017102522} Si2 3 1
8 {} {0.29051484401 0.519512368445 0.200471713393} O1 4 1
8 {} {0.315991219653 0.510986628153 0.371568025436} O2 5 1
6 {} {0.276416602655 0.394730744431 0.292729112945} C2 6 1
6 {} {0.146265586569 0.454052689886 0.242295700121} C3 7 1
8 {} {0.202411542701 0.560846659644 0.166416862153} O3 8 1
8 {} {0.142404353144 0.593972332326 0.28824077178} O4 9 1
14 {} {0.368014490625 0.537502933894 0.373310362101} Si3 10 1
7 {} {0.398484140153 0.469168644125 0.413324046859} N1 11 1
14 {} {0.445779979874 0.464511159017 0.34683653412} Si4 12 1
14 {} {0.38251145852 0.418647598826 0.50168778266} Si5 13 1
7 {} {0.354218430282 0.457425581577 0.587815349673} N2 14 1
7 {} {0.438805723754 0.56373487165 0.312677753266} N3 15 1
1 {} {0.212856134013 0.496622531649 0.399479459321} H1 16 1
1 {} {0.232667774512 0.575997472739 0.36480866214} H2 17 1
1 {} {0.265503047231 0.541400142692 0.170095081447} H3 18 1
1 {} {0.271116486975 0.371444213043 0.358203560474} H4 19 1
1 {} {0.308048692901 0.37543155964 0.266057717057} H5 20 1
1 {} {0.249643920972 0.378027624728 0.24790856577} H6 21 1
1 {} {0.119738830701 0.460524163313 0.192369627921} H7 22 1
1 {} {0.130623430868 0.436693910212 0.304665414009} H8 23 1
1 {} {0.16839191509 0.41381960269 0.218944022601} H9 24 1
1 {} {0.183382313991 0.582853096313 0.122819067232} H10 25 1
1 {} {0.113939303055 0.581307940062 0.313894641192} H11 26 1
1 {} {0.383676750445 0.55662950309 0.283938207861} H12 27 1
1 {} {0.369295644996 0.595918908241 0.436658115334} H13 28 1
1 {} {0.482176909445 0.436077137435 0.41563494007} H14 29 1
1 {} {0.456127243257 0.432921920625 0.260337132329} H15 30 1
1 {} {0.351310879566 0.367752054486 0.462021187093} H16 31 1
1 {} {0.423677548385 0.386034069893 0.538620679973} H17 32 1
1 {} {0.323181480576 0.474973655648 0.574981182512} H18 33 1
1 {} {0.370357274082 0.488897278844 0.629920522934} H19 34 1
1 {} {0.485213770122 0.561433735906 0.318617412852} H20 35 1
1 {} {0.423168276312 0.586728049006 0.373929525195} H21 36 1
6 {} {0.648563117688 0.644786513574 0.471869221606} C4 37 1
14 {} {0.610829951008 0.582247325334 0.438036360385} Si6 38 1
14 {} {0.635955273591 0.729519984353 0.425371071447} Si7 39 1
8 {} {0.589050302137 0.588352110778 0.332026994147} O5 40 1
8 {} {0.62188298452 0.501588134755 0.447172626275} O6 41 1
6 {} {0.564832918707 0.589488887592 0.520745231122} C5 42 1
6 {} {0.586254852811 0.777126997129 0.47093342868} C6 43 1
8 {} {0.630325274717 0.716426513317 0.315551385335} O7 44 1
8 {} {0.682377240115 0.77374822538 0.439977207411} O8 45 1
14 {} {0.627682816412 0.42287097984 0.421023154807} Si8 46 1
7 {} {0.581178664654 0.37169994216 0.437571385151} N4 47 1
14 {} {0.561901677055 0.322536051164 0.350623460594} Si9 48 1
14 {} {0.557114819754 0.368093490121 0.546590900295} Si10 49 1
7 {} {0.592912919534 0.386749050784 0.630231525887} N5 50 1
7 {} {0.596161797457 0.259122704726 0.310824754935} N6 51 1
1 {} {0.635598357531 0.642761993784 0.542171307476} H22 52 1
1 {} {0.683436948963 0.630333406088 0.463188756971} H23 53 1
1 {} {0.602617142662 0.624758836745 0.295210405114} H24 54 1
1 {} {0.561356705363 0.591124158688 0.596124285069} H25 55 1
1 {} {0.567787044794 0.525440523266 0.498323987996} H26 56 1
1 {} {0.535693589472 0.620124002666 0.480708625482} H27 57 1
1 {} {0.585230484985 0.827756741159 0.441431263061} H28 58 1
1 {} {0.588016412636 0.783338112677 0.543864546148} H29 59 1
1 {} {0.553854999853 0.753717767921 0.455850219757} H30 60 1
1 {} {0.636842423605 0.753779494016 0.276538070709} H31 61 1
1 {} {0.681787091857 0.806148395617 0.487583080527} H32 62 1
1 {} {0.638118723317 0.418504190127 0.322423645529} H33 63 1
1 {} {0.666712574594 0.402668474087 0.475500110141} H34 64 1
1 {} {0.519937706922 0.290612062554 0.382953293664} H35 65 1
1 {} {0.553382654434 0.365846329192 0.270823149915} H36 66 1
1 {} {0.520615315786 0.417972567979 0.558091106267} H37 67 1
1 {} {0.539297246126 0.298321459999 0.556661254815} H38 68 1
1 {} {0.598083354831 0.435436726561 0.64716977693} H39 69 1
1 {} {0.619960164295 0.358100032949 0.64621278801} H40 70 1
1 {} {0.62084899502 0.271053663838 0.267520733361} H41 71 1
1 {} {0.605741559027 0.221660719772 0.351750124979} 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
Order 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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