iterations/neb0_image08_iter68.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 {} {0.223268723432 0.524892005564 0.341440433098} C1 1 1
14 {} {0.276106915836 0.487133661119 0.300279854912} Si1 2 1
14 {} {0.177561378826 0.534146356159 0.261275263081} Si2 3 1
8 {} {0.290619244212 0.518705966647 0.202590338266} O1 4 1
8 {} {0.311232315964 0.510688958545 0.38044730504} O2 5 1
6 {} {0.276889186119 0.394440452377 0.293951596976} C2 6 1
6 {} {0.146646437363 0.453927779779 0.243017538846} C3 7 1
8 {} {0.202497322799 0.560925178207 0.167381918714} O3 8 1
8 {} {0.141817584137 0.594548475737 0.288825176242} O4 9 1
14 {} {0.3638323792 0.536440044394 0.376930543985} Si3 10 1
7 {} {0.396432079389 0.46568047283 0.407020373412} N1 11 1
14 {} {0.447768775989 0.47294028115 0.344801309256} Si4 12 1
14 {} {0.381521821365 0.416357837748 0.50105398284} Si5 13 1
7 {} {0.355105305736 0.45950020341 0.585341018181} N2 14 1
7 {} {0.447509444734 0.559578362351 0.325632579767} N3 15 1
1 {} {0.212904707718 0.496369841833 0.40087372599} H1 16 1
1 {} {0.233057901716 0.575227550989 0.365133908847} H2 17 1
1 {} {0.266291053538 0.541306811836 0.171206447063} H3 18 1
1 {} {0.271851325119 0.371626351873 0.359746243032} H4 19 1
1 {} {0.308803331881 0.376090890191 0.267565971553} H5 20 1
1 {} {0.250594279333 0.376882376178 0.249183914688} H6 21 1
1 {} {0.120104198358 0.45969830282 0.19288313176} H7 22 1
1 {} {0.131343105354 0.436567747387 0.305781630447} H8 23 1
1 {} {0.169295662712 0.414048027208 0.220020500521} H9 24 1
1 {} {0.184210630317 0.583065047837 0.123819588551} H10 25 1
1 {} {0.114145972356 0.581205113603 0.31586270172} H11 26 1
1 {} {0.367570150017 0.553483081876 0.281939039102} H12 27 1
1 {} {0.370174036716 0.590820603148 0.435097381536} H13 28 1
1 {} {0.480355427919 0.445814855035 0.399277337524} H14 29 1
1 {} {0.448787184932 0.432917816684 0.270328253574} H15 30 1
1 {} {0.350730041271 0.363907741523 0.468475435502} H16 31 1
1 {} {0.423926414282 0.387391084321 0.536423138441} H17 32 1
1 {} {0.322932849996 0.473698204542 0.575715741104} H18 33 1
1 {} {0.37294645071 0.486984953394 0.629225269133} H19 34 1
1 {} {0.480519872216 0.576654031206 0.319498309685} H20 35 1
1 {} {0.441916084256 0.569871418665 0.342546543839} H21 36 1
6 {} {0.648985370807 0.651993926787 0.472225081613} C4 37 1
14 {} {0.609840775464 0.578142320037 0.440545303732} Si6 38 1
14 {} {0.636447032978 0.733883499352 0.422735576022} Si7 39 1
8 {} {0.589425340721 0.589878233015 0.340082255843} O5 40 1
8 {} {0.62749717042 0.500107951921 0.442899181909} O6 41 1
6 {} {0.560811526152 0.581375631769 0.517262149761} C5 42 1
6 {} {0.587689407028 0.77513494301 0.469836182942} C6 43 1
8 {} {0.631943492252 0.716538923819 0.315666384133} O7 44 1
8 {} {0.679946834971 0.77760531952 0.436121773336} O8 45 1
14 {} {0.629236686944 0.420226223065 0.419975480541} Si8 46 1
7 {} {0.580428966512 0.373787157375 0.436179703986} N4 47 1
14 {} {0.562023386441 0.324874901079 0.351611118315} Si9 48 1
14 {} {0.557461331345 0.369422377999 0.54618980527} Si10 49 1
7 {} {0.593342424023 0.386461902149 0.631404262144} N5 50 1
7 {} {0.595342157054 0.26104072013 0.311062427805} N6 51 1
1 {} {0.644397527069 0.648147250643 0.545238520349} H22 52 1
1 {} {0.683500359604 0.634072322532 0.461259530541} H23 53 1
1 {} {0.600258002546 0.624835128853 0.30239683084} H24 54 1
1 {} {0.566258743512 0.593540974386 0.576106754584} H25 55 1
1 {} {0.554285559916 0.536856909401 0.519293466124} H26 56 1
1 {} {0.537511245907 0.609875889618 0.497854365841} H27 57 1
1 {} {0.586445460104 0.824676254223 0.439669864002} H28 58 1
1 {} {0.588146050396 0.782178037881 0.542213879725} H29 59 1
1 {} {0.556366378167 0.750542456837 0.453585302574} H30 60 1
1 {} {0.635909375236 0.754733371636 0.27614871096} H31 61 1
1 {} {0.682193378198 0.810011408884 0.486156698415} H32 62 1
1 {} {0.637786057916 0.417092600607 0.321359005935} H33 63 1
1 {} {0.666993062347 0.397014047664 0.472504336678} H34 64 1
1 {} {0.519981036992 0.29174787505 0.382486915209} H35 65 1
1 {} {0.552509047565 0.366561236353 0.269247874683} H36 66 1
1 {} {0.520752010462 0.417167484643 0.556390459459} H37 67 1
1 {} {0.539604698035 0.299061717708 0.554524996375} H38 68 1
1 {} {0.597904532839 0.434209628957 0.647770406252} H39 69 1
1 {} {0.620417699605 0.358265591408 0.644828037527} H40 70 1
1 {} {0.620061498077 0.271256101048 0.265921231113} H41 71 1
1 {} {0.604704655948 0.221444776835 0.350460716896} 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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@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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Table string {{}}
Type string atom
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@data
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