./iterations/neb0_image08_iter11.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 {} {0.220937973973 0.525812341013 0.335515481585} C1 1 1
14 {} {0.274885239551 0.488816482053 0.293709150772} Si1 2 1
14 {} {0.174260921727 0.534284504488 0.254483313963} Si2 3 1
8 {} {0.287451834687 0.52189433654 0.195907334067} O1 4 1
8 {} {0.314832837046 0.50919349083 0.364607931776} O2 5 1
6 {} {0.272908124482 0.395632537183 0.286656736333} C2 6 1
6 {} {0.14269718627 0.454580702865 0.236770531411} C3 7 1
8 {} {0.198761011294 0.560212446113 0.160256033119} O3 8 1
8 {} {0.138901546137 0.595344835292 0.281430339404} O4 9 1
14 {} {0.366348421255 0.538009201638 0.369645302125} Si3 10 1
7 {} {0.400587600278 0.474886453932 0.411811903748} N1 11 1
14 {} {0.453761213734 0.471604995716 0.36813916402} Si4 12 1
14 {} {0.380567646779 0.420998753337 0.494593995203} Si5 13 1
7 {} {0.351503460468 0.458720503942 0.579748899977} N2 14 1
7 {} {0.472068104403 0.554766628859 0.36840814925} N3 15 1
1 {} {0.209327140136 0.49718462795 0.393977926304} H1 16 1
1 {} {0.228786102901 0.576645397315 0.359673980625} H2 17 1
1 {} {0.261934891604 0.54202469064 0.165120856979} H3 18 1
1 {} {0.267746693906 0.372651201658 0.352483801479} H4 19 1
1 {} {0.304617327217 0.376589583389 0.259907110785} H5 20 1
1 {} {0.246128111798 0.378537316374 0.241968735231} H6 21 1
1 {} {0.116184250457 0.460777317437 0.186704979462} H7 22 1
1 {} {0.127158134874 0.436832416737 0.29896384428} H8 23 1
1 {} {0.165101028505 0.414778387939 0.21314907223} H9 24 1
1 {} {0.18022963568 0.583229822611 0.117001288978} H10 25 1
1 {} {0.110506222425 0.583047549878 0.307521802921} H11 26 1
1 {} {0.382674256172 0.557997095817 0.27994702547} H12 27 1
1 {} {0.365217959527 0.596805347122 0.43075650079} H13 28 1
1 {} {0.479525958502 0.422047705926 0.422578238931} H14 29 1
1 {} {0.457671745226 0.455551880941 0.272802406454} H15 30 1
1 {} {0.349264901656 0.371805252464 0.453877059669} H16 31 1
1 {} {0.420170333551 0.386699842945 0.533294188867} H17 32 1
1 {} {0.31999395913 0.475173075204 0.568590315426} H18 33 1
1 {} {0.367535887984 0.489061541431 0.623506943993} H19 34 1
1 {} {0.498815322642 0.567637359286 0.331117354681} H20 35 1
1 {} {0.477119242533 0.576065487214 0.428321200202} H21 36 1
6 {} {0.639703871155 0.640251446606 0.477062871554} C4 37 1
14 {} {0.601283287425 0.576693765319 0.430122760703} Si6 38 1
14 {} {0.636962333803 0.726645211751 0.432311808101} Si7 39 1
8 {} {0.596976565107 0.584598235619 0.320353332652} O5 40 1
8 {} {0.619523072067 0.501286624834 0.4533900805} O6 41 1
6 {} {0.546477450378 0.584491117512 0.483573180241} C5 42 1
6 {} {0.589335518264 0.77711538447 0.477025099533} C6 43 1
8 {} {0.632624493731 0.715843411554 0.321798656173} O7 44 1
8 {} {0.684523089855 0.7680772644 0.447969749098} O8 45 1
14 {} {0.630045940999 0.42345083978 0.425771888344} Si8 46 1
7 {} {0.584735630288 0.371397043687 0.443758569232} N4 47 1
14 {} {0.565323789524 0.321932521798 0.355345331798} Si9 48 1
14 {} {0.560022279639 0.36805694409 0.550109851092} Si10 49 1
7 {} {0.595280725954 0.386757479697 0.636887942161} N5 50 1
7 {} {0.600213487608 0.259272391179 0.317735143699} N6 51 1
1 {} {0.635104843285 0.641498632664 0.550022398607} H22 52 1
1 {} {0.673554943991 0.62138382053 0.464712518866} H23 53 1
1 {} {0.609687797967 0.626681681368 0.297948479518} H24 54 1
1 {} {0.543850678909 0.572830780381 0.555188053158} H25 55 1
1 {} {0.528256949592 0.543671196711 0.453076079764} H26 56 1
1 {} {0.52933716603 0.631322289822 0.46855724051} H27 57 1
1 {} {0.58855890497 0.827560069875 0.447630907342} H28 58 1
1 {} {0.591371547527 0.782644930034 0.549969559376} H29 59 1
1 {} {0.557250646015 0.752997786189 0.461856539454} H30 60 1
1 {} {0.640616973037 0.753281062391 0.283884949672} H31 61 1
1 {} {0.684870947355 0.803081780295 0.492583748424} H32 62 1
1 {} {0.641616651062 0.418558881918 0.328905276133} H33 63 1
1 {} {0.669277064898 0.403285214335 0.480479355207} H34 64 1
1 {} {0.523455059628 0.290228521889 0.388169816965} H35 65 1
1 {} {0.557018975694 0.365021242677 0.27586925943} H36 66 1
1 {} {0.522993667293 0.417466682828 0.557105114688} H37 67 1
1 {} {0.542858616776 0.298593562053 0.562087777306} H38 68 1
1 {} {0.601868865361 0.435446208817 0.65227588871} H39 69 1
1 {} {0.622409778132 0.357668491014 0.650463925068} H40 70 1
1 {} {0.624790446458 0.270560825981 0.273758723953} H41 71 1
1 {} {0.609713566478 0.22174849433 0.359097345704} 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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@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end