iterations/neb0_image03_iter67.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_image03
@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 {} {0.208174408388 0.528146316137 0.313788295675} C1 1 1
14 {} {0.261688542359 0.490485915214 0.271972870095} Si1 2 1
14 {} {0.161326283544 0.536668695762 0.233135063311} Si2 3 1
8 {} {0.274035943573 0.521815128466 0.172996414676} O1 4 1
8 {} {0.301760691996 0.511688084213 0.34233833415} O2 5 1
6 {} {0.259542321569 0.397353785894 0.266151134933} C2 6 1
6 {} {0.129490960508 0.457207985313 0.215248157934} C3 7 1
8 {} {0.18562583191 0.562841570245 0.138833302875} O3 8 1
8 {} {0.126142704926 0.59755900605 0.261421798413} O4 9 1
14 {} {0.353145136741 0.540841843042 0.348775750035} Si3 10 1
7 {} {0.38770807411 0.477417496019 0.390171630309} N1 11 1
14 {} {0.441650997929 0.475203896058 0.346770756984} Si4 12 1
14 {} {0.367518044556 0.422846287774 0.473105950678} Si5 13 1
7 {} {0.33827664018 0.460748421058 0.558200619792} N2 14 1
7 {} {0.462419300704 0.555849040498 0.350492756928} N3 15 1
1 {} {0.196460872521 0.499926005061 0.372533236622} H1 16 1
1 {} {0.21604267152 0.579107619953 0.337431633562} H2 17 1
1 {} {0.248850682683 0.543830420654 0.14330139675} H3 18 1
1 {} {0.254144501686 0.374280008744 0.331772505332} H4 19 1
1 {} {0.29114793538 0.378050919832 0.239341288555} H5 20 1
1 {} {0.232740454135 0.380823831655 0.221176876033} H6 21 1
1 {} {0.103059041022 0.463827512801 0.16502862063} H7 22 1
1 {} {0.113725792433 0.439846700268 0.277430473549} H8 23 1
1 {} {0.151591474582 0.416942137887 0.191817764396} H9 24 1
1 {} {0.166948084426 0.586000760911 0.0959343166719} H10 25 1
1 {} {0.0976182088241 0.58479335242 0.286557388488} H11 26 1
1 {} {0.369919425695 0.561343179303 0.259215625777} H12 27 1
1 {} {0.351867119731 0.599103111356 0.410529065225} H13 28 1
1 {} {0.46650056729 0.423723334441 0.400092201459} H14 29 1
1 {} {0.443409336161 0.456054382844 0.250635433539} H15 30 1
1 {} {0.336230611962 0.374000243418 0.432508224238} H16 31 1
1 {} {0.407015367922 0.388988830739 0.511848445951} H17 32 1
1 {} {0.306564424764 0.476970669128 0.546636120143} H18 33 1
1 {} {0.353951896474 0.491675874423 0.601787410351} H19 34 1
1 {} {0.48722594391 0.5692740104 0.307651002971} H20 35 1
1 {} {0.466416583741 0.578827135032 0.41051937383} H21 36 1
6 {} {0.653483233385 0.638536090259 0.498456407475} C4 37 1
14 {} {0.613809228633 0.574206497243 0.452220877355} Si6 38 1
14 {} {0.650566208327 0.724939840758 0.453308999374} Si7 39 1
8 {} {0.609184143979 0.582861882485 0.342695293496} O5 40 1
8 {} {0.633840487413 0.4995885668 0.475090104883} O6 41 1
6 {} {0.557273266904 0.579809098949 0.503702693423} C5 42 1
6 {} {0.602637395968 0.77500639426 0.497709799604} C6 43 1
8 {} {0.646942088875 0.713440508972 0.342818249086} O7 44 1
8 {} {0.697827169073 0.766928065641 0.469336758352} O8 45 1
14 {} {0.643526092818 0.421503785512 0.447991674929} Si8 46 1
7 {} {0.597822969668 0.369107599203 0.464302285872} N4 47 1
14 {} {0.578165349878 0.320509871879 0.377278219482} Si9 48 1
14 {} {0.573493869371 0.365580016401 0.573018249554} Si10 49 1
7 {} {0.60868760457 0.384971530163 0.657988182745} N5 50 1
7 {} {0.612442541338 0.257107467336 0.338404699264} N6 51 1
1 {} {0.649243136143 0.639847896452 0.57150855687} H22 52 1
1 {} {0.687669667948 0.620277347891 0.486033841072} H23 53 1
1 {} {0.622431745373 0.624066719229 0.319352945326} H24 54 1
1 {} {0.55774955431 0.571636445736 0.576209452707} H25 55 1
1 {} {0.536158398498 0.540941624624 0.473594852345} H26 56 1
1 {} {0.5417798276 0.628652468694 0.490490210064} H27 57 1
1 {} {0.60166745578 0.825483826417 0.468443823837} H28 58 1
1 {} {0.604828802785 0.780602736728 0.570642178971} H29 59 1
1 {} {0.570555328501 0.750788004101 0.482974179252} H30 60 1
1 {} {0.654060277353 0.750932537572 0.304599614225} H31 61 1
1 {} {0.697966061164 0.80184773111 0.51455033235} H32 62 1
1 {} {0.654732840534 0.41619759339 0.350581831327} H33 63 1
1 {} {0.682563560438 0.400807111746 0.502276542921} H34 64 1
1 {} {0.536392064433 0.288737778998 0.410209485795} H35 65 1
1 {} {0.569961300198 0.363496207868 0.297275871054} H36 66 1
1 {} {0.535378139299 0.4138346477 0.578895227841} H37 67 1
1 {} {0.556389620502 0.295492993522 0.583590818301} H38 68 1
1 {} {0.614394532154 0.432350085441 0.673358168536} H39 69 1
1 {} {0.634977214897 0.356258181345 0.671696841239} H40 70 1
1 {} {0.63725243187 0.268268331084 0.293539547807} H41 71 1
1 {} {0.621887506935 0.218621719305 0.378510029603} 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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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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@data
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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
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@data
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