iterations/neb0_image05_iter23.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_image05
@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 {} {0.212930956491 0.527282437282 0.32249069537} C1 1 1
14 {} {0.266853404011 0.490282971318 0.280714483683} Si1 2 1
14 {} {0.166235293536 0.535728793536 0.241513331689} Si2 3 1
8 {} {0.279443567036 0.523306554902 0.182862046133} O1 4 1
8 {} {0.306788968501 0.510599396797 0.351659182912} O2 5 1
6 {} {0.264876892578 0.397095927917 0.273685025917} C2 6 1
6 {} {0.134688727144 0.45602553054 0.223776615702} C3 7 1
8 {} {0.190698643765 0.56163670828 0.147231725855} O3 8 1
8 {} {0.130879478508 0.596824235373 0.268500639658} O4 9 1
14 {} {0.358276488189 0.539505478339 0.356764874859} Si3 10 1
7 {} {0.392893860404 0.476485647458 0.398467948553} N1 11 1
14 {} {0.447117871261 0.474759256143 0.356861144405} Si4 12 1
14 {} {0.372627022728 0.422337860662 0.481289700111} Si5 13 1
7 {} {0.343518572221 0.460176205735 0.566661363442} N2 14 1
7 {} {0.46816892611 0.555076656807 0.361611205623} N3 15 1
1 {} {0.201312054459 0.498665566708 0.380961765008} H1 16 1
1 {} {0.220777051835 0.578120903573 0.346648466622} H2 17 1
1 {} {0.253942393336 0.543492530187 0.152119697172} H3 18 1
1 {} {0.25972241715 0.374089854116 0.33951276046} H4 19 1
1 {} {0.296597184785 0.378057083906 0.246933877568} H5 20 1
1 {} {0.238100670911 0.380014313387 0.228980269054} H6 21 1
1 {} {0.108175590039 0.462258386623 0.173726219838} H7 22 1
1 {} {0.119147405632 0.438311434133 0.285968658591} H8 23 1
1 {} {0.157085421249 0.416215567182 0.200154718868} H9 24 1
1 {} {0.172193787452 0.58471731553 0.104018914932} H10 25 1
1 {} {0.102493053458 0.584482776408 0.294566461329} H11 26 1
1 {} {0.374681899843 0.559468233141 0.266925515536} H12 27 1
1 {} {0.357179564356 0.598338753733 0.417841104447} H13 28 1
1 {} {0.471505906412 0.422929176852 0.409916770541} H14 29 1
1 {} {0.449550099161 0.457257730629 0.26023589455} H15 30 1
1 {} {0.341202051388 0.373214936468 0.440918899682} H16 31 1
1 {} {0.412152103776 0.388130784834 0.520419792839} H17 32 1
1 {} {0.311911367694 0.476676419808 0.555627632035} H18 33 1
1 {} {0.359538054609 0.490611096074 0.610601688711} H19 34 1
1 {} {0.492138996375 0.569385936019 0.317438625663} H20 35 1
1 {} {0.47383221962 0.577033983811 0.421768729838} H21 36 1
6 {} {0.647493912886 0.63868859796 0.490113027146} C4 37 1
14 {} {0.608161721827 0.574900446813 0.442622311721} Si6 38 1
14 {} {0.644938151052 0.725258533666 0.445258211877} Si7 39 1
8 {} {0.605249561118 0.583105410296 0.332966146985} O5 40 1
8 {} {0.627549501004 0.499972925531 0.466527804097} O6 41 1
6 {} {0.551503228818 0.581157968172 0.492892562148} C5 42 1
6 {} {0.597352595717 0.775665751087 0.490035524375} C6 43 1
8 {} {0.640591922314 0.714436376877 0.334814762292} O7 44 1
8 {} {0.692566398392 0.76659591348 0.460922926781} O8 45 1
14 {} {0.638122515756 0.422088986833 0.438646091694} Si8 46 1
7 {} {0.592795468522 0.369895811062 0.456747185052} N4 47 1
14 {} {0.573239097091 0.320664148893 0.368254813639} Si9 48 1
14 {} {0.568041259753 0.366567832873 0.563166774529} Si10 49 1
7 {} {0.603371181034 0.385369845561 0.650002708258} N5 50 1
7 {} {0.608177015216 0.257938718563 0.330822328697} N6 51 1
1 {} {0.643178288484 0.640075763667 0.563154423646} H22 52 1
1 {} {0.681515506731 0.619894372703 0.477692390605} H23 53 1
1 {} {0.617756499441 0.625262958438 0.310844100185} H24 54 1
1 {} {0.551283336184 0.571255311389 0.564966436292} H25 55 1
1 {} {0.530254167824 0.543354864627 0.460995255355} H26 56 1
1 {} {0.536553430707 0.630693181079 0.48091382309} H27 57 1
1 {} {0.596584898964 0.826087306168 0.460620040701} H28 58 1
1 {} {0.599397623007 0.781192287959 0.562977928075} H29 59 1
1 {} {0.565280276858 0.751524261612 0.474844055342} H30 60 1
1 {} {0.648648691755 0.751805347145 0.296846831709} H31 61 1
1 {} {0.692896127205 0.801613739501 0.50557376354} H32 62 1
1 {} {0.649635458306 0.417069984984 0.341902441291} H33 63 1
1 {} {0.677292373314 0.401778439978 0.493460265047} H34 64 1
1 {} {0.531462274039 0.288731695514 0.401146513979} H35 65 1
1 {} {0.565054893346 0.363534896774 0.288774842411} H36 66 1
1 {} {0.530862127836 0.416003953295 0.569673137529} H37 67 1
1 {} {0.550906779274 0.297125010276 0.575001011759} H38 68 1
1 {} {0.609848206683 0.433880539233 0.665154893516} H39 69 1
1 {} {0.630293846519 0.356284547334 0.663339440451} H40 70 1
1 {} {0.632834597704 0.269071345483 0.286642167633} H41 71 1
1 {} {0.617746952576 0.220159432587 0.372114755756} 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
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 {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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