iterations/neb0_image09_iter70.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 {} {0.22587597603 0.524313823149 0.347311864786} C1 1 1
14 {} {0.278064217953 0.486444453682 0.306529589048} Si1 2 1
14 {} {0.180473180261 0.533751808819 0.266758272174} Si2 3 1
8 {} {0.293497192813 0.515840355852 0.208213794239} O1 4 1
8 {} {0.311276413991 0.515844035777 0.387486698947} O2 5 1
6 {} {0.280776605839 0.39383836786 0.300913359352} C2 6 1
6 {} {0.150548832102 0.45305016987 0.248904315654} C3 7 1
8 {} {0.20618483665 0.561292594153 0.174482578395} O3 8 1
8 {} {0.144992346528 0.593932459491 0.295745455823} O4 9 1
14 {} {0.364837869986 0.533518018075 0.382287489289} Si3 10 1
7 {} {0.391937324472 0.456748466909 0.398488852295} N1 11 1
14 {} {0.441000665142 0.466076448088 0.321183482682} Si4 12 1
14 {} {0.382773582907 0.411486042084 0.504213589842} Si5 13 1
7 {} {0.358701824506 0.457759598251 0.589991210766} N2 14 1
7 {} {0.427385400209 0.537298386384 0.271362396504} N3 15 1
1 {} {0.216472079979 0.49573767846 0.406967800302} H1 16 1
1 {} {0.23705482509 0.573919791723 0.370241625337} H2 17 1
1 {} {0.270450579027 0.540958954608 0.17655465464} H3 18 1
1 {} {0.275663093763 0.370644886961 0.366472382824} H4 19 1
1 {} {0.31274340908 0.375521744296 0.274395000141} H5 20 1
1 {} {0.254556083792 0.375724305877 0.255595659731} H6 21 1
1 {} {0.123996520504 0.458877798758 0.198910696955} H7 22 1
1 {} {0.135327400586 0.436283011815 0.311919856849} H8 23 1
1 {} {0.173071722021 0.412941438643 0.22632502062} H9 24 1
1 {} {0.187761112711 0.582928138651 0.130197516475} H10 25 1
1 {} {0.117697069306 0.579297695057 0.323468628966} H11 26 1
1 {} {0.371852295637 0.561130430031 0.273505182297} H12 27 1
1 {} {0.375498068678 0.585834941895 0.439285414485} H13 28 1
1 {} {0.479318254268 0.465610186672 0.377094832347} H14 29 1
1 {} {0.44105317887 0.39951112615 0.259483769177} H15 30 1
1 {} {0.352495188814 0.357735922995 0.484621490024} H16 31 1
1 {} {0.425895461467 0.387701378424 0.540798828942} H17 32 1
1 {} {0.326720001429 0.47322645015 0.58511412477} H18 33 1
1 {} {0.376055392035 0.485279087916 0.634717598618} H19 34 1
1 {} {0.442401543215 0.575017605032 0.295435652261} H20 35 1
1 {} {0.367407835172 0.607984165362 0.281963604893} H21 36 1
6 {} {0.661945016643 0.654757592663 0.466307747432} C4 37 1
14 {} {0.617747365641 0.579770585327 0.447397759341} Si6 38 1
14 {} {0.638811766515 0.736110088253 0.416192464796} Si7 39 1
8 {} {0.58204720414 0.596272574937 0.362436154819} O5 40 1
8 {} {0.636364285601 0.499500869205 0.437410507425} O6 41 1
6 {} {0.579731515247 0.577471396467 0.552866082119} C5 42 1
6 {} {0.585852167405 0.773524543102 0.463225322428} C6 43 1
8 {} {0.630114239841 0.720107070511 0.308997532892} O7 44 1
8 {} {0.677423217859 0.791719834213 0.424948976992} O8 45 1
14 {} {0.628414648978 0.421276649274 0.41385055883} Si8 46 1
7 {} {0.577958970794 0.377436104545 0.432553266363} N4 47 1
14 {} {0.558147429703 0.32565483298 0.345149555899} Si9 48 1
14 {} {0.555316149545 0.36878153813 0.54104605639} Si10 49 1
7 {} {0.592326826312 0.384800278148 0.626181741425} N5 50 1
7 {} {0.591522799751 0.261722783009 0.304681249716} N6 51 1
1 {} {0.65665745354 0.654841367906 0.539020131002} H22 52 1
1 {} {0.69760294199 0.653672675274 0.467504685353} H23 53 1
1 {} {0.589873534573 0.621341203116 0.309139759548} H24 54 1
1 {} {0.590863581505 0.612572580958 0.595155708379} H25 55 1
1 {} {0.583480420975 0.534888158767 0.592209375743} H26 56 1
1 {} {0.548983997708 0.580767041172 0.528168599485} H27 57 1
1 {} {0.583457370699 0.8232169059 0.432928503889} H28 58 1
1 {} {0.584896929946 0.782103539252 0.535222366989} H29 59 1
1 {} {0.554143562956 0.749612135002 0.446399444502} H30 60 1
1 {} {0.631531166298 0.755757168972 0.266122049703} H31 61 1
1 {} {0.679906390711 0.816697754307 0.479698953323} H32 62 1
1 {} {0.633940477454 0.415319826833 0.315437350142} H33 63 1
1 {} {0.664828142774 0.392590814079 0.465630787258} H34 64 1
1 {} {0.516647523822 0.292004612218 0.376481542214} H35 65 1
1 {} {0.54876418421 0.367084496922 0.264523963747} H36 66 1
1 {} {0.51934956981 0.417758395087 0.560137620466} H37 67 1
1 {} {0.536473786868 0.29913184269 0.548874110181} H38 68 1
1 {} {0.594832706061 0.433395353482 0.643974800012} H39 69 1
1 {} {0.619715989672 0.35905407797 0.641555733431} H40 70 1
1 {} {0.615792465591 0.271915010832 0.259183446444} H41 71 1
1 {} {0.600394703992 0.22160973049 0.342251746458} 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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Criteria string {{}}
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Type string atom
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@data
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