iterations/neb0_image08_iter13.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_image08
@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 {} {0.220873275476 0.52581733506 0.335410555618} C1 1 1
14 {} {0.27482357397 0.488830322068 0.293607969714} Si1 2 1
14 {} {0.174195603424 0.534298060902 0.25439735267} Si2 3 1
8 {} {0.28739515518 0.521932742126 0.195795053912} O1 4 1
8 {} {0.314760746982 0.509187072879 0.364516060299} O2 5 1
6 {} {0.272841949482 0.395640588957 0.286552280873} C2 6 1
6 {} {0.142634263312 0.454592743989 0.236665651431} C3 7 1
8 {} {0.198690335031 0.560209452066 0.160141098013} O3 8 1
8 {} {0.138830121532 0.595382483165 0.281321765985} O4 9 1
14 {} {0.366265443944 0.53803155165 0.369551066721} Si3 10 1
7 {} {0.400607550155 0.474917932741 0.411603340512} N1 11 1
14 {} {0.454062242356 0.47219503921 0.368498776367} Si4 12 1
14 {} {0.380504071838 0.420974587571 0.494437616386} Si5 13 1
7 {} {0.351467158039 0.458703359737 0.579591564591} N2 14 1
7 {} {0.472869578071 0.554234050083 0.369646589569} N3 15 1
1 {} {0.209262278741 0.497198262168 0.39388193828} H1 16 1
1 {} {0.228716648503 0.576652382436 0.359577486159} H2 17 1
1 {} {0.261871267992 0.542033054343 0.165031306953} H3 18 1
1 {} {0.267683043518 0.372668019067 0.3523938067} H4 19 1
1 {} {0.304557114193 0.376611181715 0.259793377212} H5 20 1
1 {} {0.246064786806 0.378547037068 0.241860341469} H6 21 1
1 {} {0.116120517862 0.460782671384 0.186603466945} H7 22 1
1 {} {0.12709767225 0.436842459119 0.298853056337} H8 23 1
1 {} {0.165039665944 0.414789257561 0.213043019107} H9 24 1
1 {} {0.180173640012 0.583235572586 0.116903526181} H10 25 1
1 {} {0.110446453728 0.583068094053 0.307408850602} H11 26 1
1 {} {0.382616626729 0.558003259676 0.27980444487} H12 27 1
1 {} {0.365150967437 0.59683245122 0.430668936913} H13 28 1
1 {} {0.47946322617 0.421898107223 0.422566826633} H14 29 1
1 {} {0.457586460321 0.455620897072 0.272758958969} H15 30 1
1 {} {0.34918668916 0.371796547859 0.453786569931} H16 31 1
1 {} {0.420106459541 0.386704455006 0.533228499235} H17 32 1
1 {} {0.319901215719 0.475200544868 0.568491529813} H18 33 1
1 {} {0.367489042838 0.489099374107 0.623449734967} H19 34 1
1 {} {0.499071895456 0.567775008339 0.330750523492} H20 35 1
1 {} {0.478151160615 0.576073317011 0.429996878648} H21 36 1
6 {} {0.639735697246 0.640222995945 0.477195132028} C4 37 1
14 {} {0.601076741595 0.576603504334 0.430097096861} Si6 38 1
14 {} {0.637016393775 0.726655978193 0.432408164427} Si7 39 1
8 {} {0.597140953639 0.584572000787 0.320338186144} O5 40 1
8 {} {0.619583240835 0.501314584905 0.453528017632} O6 41 1
6 {} {0.545875129644 0.583980408204 0.483047483579} C5 42 1
6 {} {0.589396875299 0.777099886683 0.477127596576} C6 43 1
8 {} {0.632679937214 0.715841942774 0.32192006584} O7 44 1
8 {} {0.684589457685 0.768049941611 0.448067692844} O8 45 1
14 {} {0.630122749672 0.423430101439 0.425810622057} Si8 46 1
7 {} {0.584802385162 0.371395680423 0.443918131976} N4 47 1
14 {} {0.565366875292 0.321937815297 0.355389195744} Si9 48 1
14 {} {0.560076251534 0.368025392942 0.550176055839} Si10 49 1
7 {} {0.595409465696 0.386781974382 0.637129597209} N5 50 1
7 {} {0.600242029212 0.259342740757 0.317894956903} N6 51 1
1 {} {0.635172774775 0.641495306761 0.550167779842} H22 52 1
1 {} {0.673610698586 0.621354468587 0.464825913928} H23 53 1
1 {} {0.609762744434 0.626685648558 0.298028871336} H24 54 1
1 {} {0.543780370078 0.572812809619 0.554292440014} H25 55 1
1 {} {0.526870687319 0.543887107761 0.451912361834} H26 56 1
1 {} {0.529183467999 0.631561094534 0.468458897401} H27 57 1
1 {} {0.588625719877 0.827542687322 0.447741432963} H28 58 1
1 {} {0.591437016238 0.782631490906 0.550073311907} H29 59 1
1 {} {0.557314384856 0.752975404468 0.461956268951} H30 60 1
1 {} {0.640681409895 0.753274131127 0.28399173429} H31 61 1
1 {} {0.684933523269 0.803075709906 0.492701651961} H32 62 1
1 {} {0.641680856935 0.418535946796 0.329020980413} H33 63 1
1 {} {0.669338467525 0.403250912581 0.480578388772} H34 64 1
1 {} {0.523510625587 0.290197704551 0.388270060397} H35 65 1
1 {} {0.557084753247 0.365008582309 0.275938064157} H36 66 1
1 {} {0.523042486739 0.417455439796 0.55709360349} H37 67 1
1 {} {0.542925492927 0.298602429639 0.562168374728} H38 68 1
1 {} {0.601922181392 0.435390867219 0.652346736037} H39 69 1
1 {} {0.622422788487 0.357690483053 0.650521076189} H40 70 1
1 {} {0.624883414622 0.270545710486 0.273830326842} H41 71 1
1 {} {0.60980190553 0.221694791663 0.359252030551} 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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Atom2 reference AsymmetricAtom
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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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Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
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@end
@data
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