iterations/neb0_image09_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_image09
@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 {} {0.224410745599 0.525177000529 0.341178649047} C1 1 1
14 {} {0.27808175443 0.488098291179 0.299230483323} Si1 2 1
14 {} {0.177829677253 0.533655444929 0.260346027053} Si2 3 1
8 {} {0.290933580053 0.520819395488 0.201304724548} O1 4 1
8 {} {0.316984855729 0.509583293127 0.371326507084} O2 5 1
6 {} {0.276545222389 0.39493498117 0.292663700955} C2 6 1
6 {} {0.146342951153 0.453920145803 0.242541406921} C3 7 1
8 {} {0.202338383766 0.559966219593 0.166210760226} O3 8 1
8 {} {0.14239427395 0.594552686322 0.287550636839} O4 9 1
14 {} {0.368723210262 0.537235248293 0.374630417555} Si3 10 1
7 {} {0.402086692364 0.471910285724 0.414490350364} N1 11 1
14 {} {0.453345652466 0.469532552618 0.363163875065} Si4 12 1
14 {} {0.38339362209 0.419114441264 0.500765564941} Si5 13 1
7 {} {0.354758387237 0.457870676072 0.586866568684} N2 14 1
7 {} {0.463434832777 0.556444551536 0.35533517179} N3 15 1
1 {} {0.21295262997 0.496552779223 0.399732635574} H1 16 1
1 {} {0.232462193076 0.575956244643 0.365345293042} H2 17 1
1 {} {0.265536585461 0.541365891077 0.170802539784} H3 18 1
1 {} {0.271344138902 0.371891206426 0.358423583425} H4 19 1
1 {} {0.308238670621 0.375867034947 0.265889229099} H5 20 1
1 {} {0.249775893622 0.377936709351 0.247913313893} H6 21 1
1 {} {0.119797582223 0.460158282926 0.192517266021} H7 22 1
1 {} {0.130777391549 0.436289903322 0.304769781495} H8 23 1
1 {} {0.168675414393 0.41399895016 0.218998817672} H9 24 1
1 {} {0.183755754952 0.582672187977 0.122941051687} H10 25 1
1 {} {0.114117690632 0.582064123425 0.313619409967} H11 26 1
1 {} {0.384789530871 0.556793400574 0.284483928166} H12 27 1
1 {} {0.369109297072 0.596311247307 0.436870391988} H13 28 1
1 {} {0.482241641964 0.427841805318 0.422410233427} H14 29 1
1 {} {0.458839612362 0.444591847624 0.270534790247} H15 30 1
1 {} {0.351941455252 0.368979196683 0.461087837568} H16 31 1
1 {} {0.423748043831 0.385768344602 0.539307417445} H17 32 1
1 {} {0.323275912956 0.474655125478 0.574884721431} H18 33 1
1 {} {0.371054381372 0.488664275767 0.629949202744} H19 34 1
1 {} {0.495247593856 0.565916413962 0.324940552099} H20 35 1
1 {} {0.458178118071 0.580620419068 0.414686970937} H21 36 1
6 {} {0.642279638525 0.64289648934 0.471464077298} C4 37 1
14 {} {0.602490806498 0.579680229575 0.430815314627} Si6 38 1
14 {} {0.634533668258 0.72864903153 0.425776112156} Si7 39 1
8 {} {0.592288633926 0.586891900141 0.322278591442} O5 40 1
8 {} {0.618763816804 0.501737389097 0.447145236597} O6 41 1
6 {} {0.549454176871 0.584572267192 0.493371967829} C5 42 1
6 {} {0.585837022127 0.777410661622 0.47111175588} C6 43 1
8 {} {0.629291046276 0.716612907856 0.315619949646} O7 44 1
8 {} {0.681630934942 0.771253536242 0.440949056972} O8 45 1
14 {} {0.626978468946 0.423703052732 0.419942711359} Si8 46 1
7 {} {0.58111701923 0.371996190737 0.438212797206} N4 47 1
14 {} {0.561685332167 0.322548969801 0.349606694427} Si9 48 1
14 {} {0.55677777674 0.36836631796 0.545142455108} Si10 49 1
7 {} {0.592576144343 0.386996710833 0.631411478736} N5 50 1
7 {} {0.596571808386 0.259974904516 0.311870580331} N6 51 1
1 {} {0.633399444018 0.642357209407 0.543041167301} H22 52 1
1 {} {0.677079015916 0.626045353944 0.460948389262} H23 53 1
1 {} {0.604290351823 0.626063065684 0.293304352205} H24 54 1
1 {} {0.549588818443 0.582164592456 0.567159794856} H25 55 1
1 {} {0.537462722244 0.536121347869 0.463520106039} H26 56 1
1 {} {0.529324065534 0.627226850423 0.470067009238} H27 57 1
1 {} {0.585075448413 0.82786581932 0.44165938227} H28 58 1
1 {} {0.587848356601 0.783245584208 0.543992255166} H29 59 1
1 {} {0.553637833369 0.753591964582 0.455905777777} H30 60 1
1 {} {0.636865567488 0.753860891386 0.277322450851} H31 61 1
1 {} {0.681415381597 0.804909742125 0.487214399948} H32 62 1
1 {} {0.638058656422 0.418801584758 0.322504701116} H33 63 1
1 {} {0.666147968922 0.403238483913 0.474912759442} H34 64 1
1 {} {0.51989255728 0.290660701592 0.38235777875} H35 65 1
1 {} {0.553408823644 0.365771364408 0.270141386127} H36 66 1
1 {} {0.520217670772 0.418028543617 0.554420155972} H37 67 1
1 {} {0.539307479139 0.298968035362 0.556268918369} H38 68 1
1 {} {0.598281687162 0.435890950106 0.6467573194} H39 69 1
1 {} {0.619399031082 0.358288788008 0.645442893617} H40 70 1
1 {} {0.62117825262 0.271100416482 0.26763677744} H41 71 1
1 {} {0.606059060123 0.22210055466 0.352797735364} 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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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 {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end