iterations/neb0_image05_iter21.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 {} {0.212938659901 0.527280495265 0.322490593135} C1 1 1
14 {} {0.266853081426 0.490282761185 0.280713681621} Si1 2 1
14 {} {0.166236103118 0.535716435586 0.241523740809} Si2 3 1
8 {} {0.279447211164 0.523297529979 0.182870075698} O1 4 1
8 {} {0.306803929855 0.510602781576 0.351669692717} O2 5 1
6 {} {0.264882141951 0.397094536659 0.273692816938} C2 6 1
6 {} {0.134692790038 0.456023255802 0.223782195599} C3 7 1
8 {} {0.190703417584 0.561642112901 0.147225458454} O3 8 1
8 {} {0.130880716126 0.596823208686 0.268510735844} O4 9 1
14 {} {0.358266139609 0.539507646853 0.356761475954} Si3 10 1
7 {} {0.392856722719 0.476479096301 0.398509990395} N1 11 1
14 {} {0.447143661161 0.474710373063 0.356894544935} Si4 12 1
14 {} {0.372637100855 0.42231128961 0.481280886015} Si5 13 1
7 {} {0.34352280811 0.460178940354 0.566677076901} N2 14 1
7 {} {0.468121519901 0.555101338966 0.361550334742} N3 15 1
1 {} {0.201313818191 0.498663229055 0.38096732374} H1 16 1
1 {} {0.220781820356 0.578125299995 0.346652821493} H2 17 1
1 {} {0.253944624616 0.543494191811 0.152119267756} H3 18 1
1 {} {0.259725238393 0.374087022247 0.339515848161} H4 19 1
1 {} {0.296598714206 0.378055605721 0.246941579139} H5 20 1
1 {} {0.238101810034 0.380014131792 0.228983348929} H6 21 1
1 {} {0.108179163664 0.462259685847 0.173731720264} H7 22 1
1 {} {0.119150490631 0.438312507892 0.285972904291} H8 23 1
1 {} {0.157087532115 0.416215456794 0.200160418925} H9 24 1
1 {} {0.172195861138 0.584717138587 0.104024790547} H10 25 1
1 {} {0.102496676989 0.584480124822 0.294572841981} H11 26 1
1 {} {0.374686379822 0.559468693166 0.266934084516} H12 27 1
1 {} {0.357183641183 0.598339660307 0.417849873466} H13 28 1
1 {} {0.471499996032 0.422954643797 0.409896603731} H14 29 1
1 {} {0.449553359614 0.457242577547 0.260183174575} H15 30 1
1 {} {0.341211619101 0.373227225039 0.440924961654} H16 31 1
1 {} {0.412152215433 0.388135416969 0.52041776076} H17 32 1
1 {} {0.311904794276 0.4766796732 0.555627735651} H18 33 1
1 {} {0.359542433448 0.490614735486 0.610612728629} H19 34 1
1 {} {0.492149452033 0.569379891168 0.317400617432} H20 35 1
1 {} {0.473783598973 0.577036853866 0.421736903627} H21 36 1
6 {} {0.647499425929 0.638711963516 0.490117727324} C4 37 1
14 {} {0.608194400801 0.574895882356 0.442564525426} Si6 38 1
14 {} {0.644924808832 0.725241922224 0.445231526549} Si7 39 1
8 {} {0.605240113251 0.583124558172 0.333002670496} O5 40 1
8 {} {0.627541968353 0.499977794532 0.466511723757} O6 41 1
6 {} {0.551521197009 0.58121750974 0.49290881207} C5 42 1
6 {} {0.597348006768 0.775665178377 0.490032643127} C6 43 1
8 {} {0.640590721052 0.714442019636 0.33482183612} O7 44 1
8 {} {0.692568622678 0.766589896844 0.460907267175} O8 45 1
14 {} {0.638152794722 0.422111658197 0.438703205591} Si8 46 1
7 {} {0.592776120054 0.369825634593 0.456531751961} N4 47 1
14 {} {0.573221775195 0.32076471604 0.368305180975} Si9 48 1
14 {} {0.56811857732 0.366597105179 0.563456565132} Si10 49 1
7 {} {0.603291220841 0.385343854497 0.649847316839} N5 50 1
7 {} {0.608195223252 0.257891190506 0.330805161605} N6 51 1
1 {} {0.643173548071 0.640073445641 0.563140092156} H22 52 1
1 {} {0.681510942278 0.619894331114 0.477682221809} H23 53 1
1 {} {0.617747479779 0.625242684384 0.31085194093} H24 54 1
1 {} {0.551290218541 0.57125548691 0.56507976961} H25 55 1
1 {} {0.530306716555 0.54331226818 0.461017408549} H26 56 1
1 {} {0.536565710838 0.630685303241 0.480924465492} H27 57 1
1 {} {0.596581611755 0.826089796462 0.460613443753} H28 58 1
1 {} {0.599393934059 0.781194538101 0.562973927743} H29 59 1
1 {} {0.565280792421 0.751528698466 0.474840770787} H30 60 1
1 {} {0.648645389281 0.751802023497 0.296843396599} H31 61 1
1 {} {0.692893809007 0.801624226009 0.505580616038} H32 62 1
1 {} {0.649627864846 0.417069216252 0.341888098199} H33 63 1
1 {} {0.677278495634 0.401788269574 0.493433740512} H34 64 1
1 {} {0.531462883916 0.288732649692 0.401142336085} H35 65 1
1 {} {0.56505601377 0.363519363513 0.288803334302} H36 66 1
1 {} {0.530836622762 0.416024792223 0.569670115389} H37 67 1
1 {} {0.550897743194 0.29711390522 0.574985278656} H38 68 1
1 {} {0.609848895904 0.433865468668 0.665143855041} H39 69 1
1 {} {0.630293391396 0.356293561373 0.663332599273} H40 70 1
1 {} {0.632831799447 0.269077782416 0.28662605673} H41 71 1
1 {} {0.617739769621 0.220158689133 0.372106154674} 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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@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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