iterations/neb0_image09_iter12.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 {} {0.223627838466 0.52531255672 0.339862366795} C1 1 1
14 {} {0.27759201254 0.488362016155 0.298097691508} Si1 2 1
14 {} {0.176943657307 0.533792948354 0.258878583889} Si2 3 1
8 {} {0.290165912182 0.521418151666 0.200252778944} O1 4 1
8 {} {0.317515685996 0.508713594081 0.369080205501} O2 5 1
6 {} {0.275614231218 0.395147073439 0.291039423737} C2 6 1
6 {} {0.145399185547 0.454075409531 0.241125993927} C3 7 1
8 {} {0.201448794553 0.559716919835 0.164650921192} O3 8 1
8 {} {0.14158817236 0.594890618454 0.285803752098} O4 9 1
14 {} {0.369022884797 0.537562783141 0.373941835422} Si3 10 1
7 {} {0.403144969541 0.474311215396 0.416417378759} N1 11 1
14 {} {0.456101767512 0.470593119548 0.372031124689} Si4 12 1
14 {} {0.383261082604 0.420304854248 0.498853639188} Si5 13 1
7 {} {0.354280957633 0.458257229941 0.583894616045} N2 14 1
7 {} {0.473078997781 0.555399164578 0.369934703482} N3 15 1
1 {} {0.212031089409 0.49669065992 0.398354309608} H1 16 1
1 {} {0.231481043029 0.576139188235 0.364057504956} H2 17 1
1 {} {0.264630602859 0.541525125559 0.169511120886} H3 18 1
1 {} {0.270456170044 0.372160981154 0.356877721496} H4 19 1
1 {} {0.307329834226 0.376107206108 0.264281262769} H5 20 1
1 {} {0.248833519035 0.378033542523 0.246349245127} H6 21 1
1 {} {0.118880431169 0.460270294987 0.191073584673} H7 22 1
1 {} {0.129871768728 0.436334429613 0.303325916565} H8 23 1
1 {} {0.167811233577 0.414276135069 0.217523070704} H9 24 1
1 {} {0.182939806954 0.582737857353 0.121381327568} H10 25 1
1 {} {0.113207605813 0.582551988535 0.311906877561} H11 26 1
1 {} {0.385307153702 0.557461033951 0.284229218755} H12 27 1
1 {} {0.367923757522 0.59628949016 0.435145199214} H13 28 1
1 {} {0.482063866551 0.421674493004 0.426698703322} H14 29 1
1 {} {0.460338847535 0.454585420391 0.276694614583} H15 30 1
1 {} {0.35190440678 0.371199929602 0.458392823141} H16 31 1
1 {} {0.422881345069 0.386145821277 0.537788861861} H17 32 1
1 {} {0.322656582707 0.474661388406 0.573030657471} H18 33 1
1 {} {0.370251572168 0.488584613509 0.627971972968} H19 34 1
1 {} {0.500451994064 0.566747906137 0.335458028554} H20 35 1
1 {} {0.477554925732 0.575640411406 0.430338876761} H21 36 1
6 {} {0.637319991205 0.640897755019 0.472688269863} C4 37 1
14 {} {0.599354865182 0.57742489673 0.425596451705} Si6 38 1
14 {} {0.634271943752 0.727141270671 0.427911166583} Si7 39 1
8 {} {0.594253427286 0.585087966578 0.316312130385} O5 40 1
8 {} {0.616788845057 0.501841101382 0.448947600164} O6 41 1
6 {} {0.544669338926 0.585750267092 0.480950917744} C5 42 1
6 {} {0.586626659256 0.77759033528 0.472652927826} C6 43 1
8 {} {0.629918212415 0.716328446214 0.317418499302} O7 44 1
8 {} {0.681791904469 0.768593437196 0.443590333529} O8 45 1
14 {} {0.627383987316 0.423966836546 0.421293468113} Si8 46 1
7 {} {0.582074409175 0.37186340569 0.439452569787} N4 47 1
14 {} {0.562566558648 0.322545100174 0.350934518898} Si9 48 1
14 {} {0.557424450734 0.368493158612 0.545975312061} Si10 49 1
7 {} {0.592683669087 0.387273939418 0.632636728283} N5 50 1
7 {} {0.597531030988 0.259926119976 0.313534319559} N6 51 1
1 {} {0.632388057792 0.641955477978 0.545512037392} H22 52 1
1 {} {0.671064473031 0.62196844883 0.46033495044} H23 53 1
1 {} {0.606911811524 0.627081880075 0.293663296399} H24 54 1
1 {} {0.541495216181 0.573502301661 0.552444230372} H25 55 1
1 {} {0.528180705829 0.54371979097 0.450701161156} H26 56 1
1 {} {0.527138323406 0.631424282962 0.464618009901} H27 57 1
1 {} {0.585862762751 0.828057787697 0.443246801292} H28 58 1
1 {} {0.588667729345 0.783133383546 0.545594127649} H29 59 1
1 {} {0.554543731956 0.753480693039 0.457484059532} H30 60 1
1 {} {0.637912504302 0.753780544549 0.27951415952} H31 61 1
1 {} {0.682156449025 0.803593338723 0.488226052989} H32 62 1
1 {} {0.638910325174 0.419008063165 0.324491271751} H33 63 1
1 {} {0.666563702807 0.403720290911 0.476081571005} H34 64 1
1 {} {0.520739603624 0.2906327674 0.383746526799} H35 65 1
1 {} {0.554322110403 0.365525392835 0.271400622387} H36 66 1
1 {} {0.520387705957 0.417936764168 0.552878364739} H37 67 1
1 {} {0.540150907949 0.299101079903 0.557659637807} H38 68 1
1 {} {0.599157410994 0.435904339067 0.647865837164} H39 69 1
1 {} {0.619699900773 0.35817442426 0.646100338834} H40 70 1
1 {} {0.622127229169 0.271030558988 0.2693212082} H41 71 1
1 {} {0.607044187902 0.222171747638 0.354772723871} 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}}}
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@data
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Atom2 reference AsymmetricAtom
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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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Table string {{}}
Type string atom
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@data
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