iterations/neb0_image09_iter40.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_image09
@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 {} {0.282368274339 0.515974416426 0.440542097461} C1 1 1
14 {} {0.324655968097 0.474390635601 0.397965742641} Si1 2 1
14 {} {0.243326692763 0.522218364683 0.365509782794} Si2 3 1
8 {} {0.350626420444 0.481174305105 0.292114742847} O1 4 1
8 {} {0.323513019337 0.554009613583 0.52487212283} O2 5 1
6 {} {0.344916655366 0.380658546222 0.408139585426} C2 6 1
6 {} {0.214531636023 0.441249979467 0.348531104738} C3 7 1
8 {} {0.270745014601 0.569725254953 0.286471013289} O3 8 1
8 {} {0.20770921946 0.571140825446 0.409865670131} O4 9 1
14 {} {0.383876768436 0.515222170214 0.443618546559} Si3 10 1
7 {} {0.339474492708 0.344287248572 0.431354883515} N1 11 1
14 {} {0.224419630956 0.227421534098 -0.121652474229} Si4 12 1
14 {} {0.41037543776 0.373545995648 0.639482451484} Si5 13 1
7 {} {0.412018630903 0.427497595925 0.726223928649} N2 14 1
7 {} {-0.287828146545 0.766922474247 -0.88671059949} N3 15 1
1 {} {0.281363468332 0.484789581473 0.50332253817} H1 16 1
1 {} {0.305249320736 0.562621289949 0.464257142127} H2 17 1
1 {} {0.332542609748 0.530709337518 0.267289531156} H3 18 1
1 {} {0.33842701653 0.353869941054 0.469370953157} H4 19 1
1 {} {0.376134991903 0.358010309508 0.384377296569} H5 20 1
1 {} {0.31888577691 0.367045914675 0.362927214971} H6 21 1
1 {} {0.187784403845 0.451322348639 0.300101087403} H7 22 1
1 {} {0.198312338916 0.430104499389 0.414292484968} H8 23 1
1 {} {0.234275904606 0.396605770479 0.329593332684} H9 24 1
1 {} {0.244965488455 0.577499279604 0.233772211026} H10 25 1
1 {} {0.178686882093 0.551824470433 0.439346314} H11 26 1
1 {} {0.376384933675 0.522206011478 0.350404742798} H12 27 1
1 {} {0.450836922318 0.572728452903 0.541070636632} H13 28 1
1 {} {0.515746476411 0.743248926929 0.235973149338} H14 29 1
1 {} {0.420371722508 -0.0320398800716 0.00969450882244} H15 30 1
1 {} {0.38636063922 0.273359648248 0.641082909737} H16 31 1
1 {} {0.486572772292 0.36730589538 0.640895370783} H17 32 1
1 {} {0.384220329514 0.467665264215 0.707440015997} H18 33 1
1 {} {0.428263154398 0.48146236469 0.75209756014} H19 34 1
1 {} {0.114569455015 0.500152043281 0.0480960023515} H20 35 1
1 {} {-0.795697365063 0.811590405351 -0.929330391427} H21 36 1
6 {} {0.846151275078 0.725562711612 0.368909966502} C4 37 1
14 {} {0.861249976378 0.694312727155 0.573985989412} Si6 38 1
14 {} {0.626831048869 0.777893182277 0.289845694546} Si7 39 1
8 {} {0.436683338006 0.657777818689 0.614249423301} O5 40 1
8 {} {0.675389328029 0.523178760901 0.322451449264} O6 41 1
6 {} {0.98625906257 0.715296909305 1.30665058375} C5 42 1
6 {} {0.528725115392 0.769720176947 0.356391897522} C6 43 1
8 {} {0.578138127245 0.732177315678 0.198455096711} O7 44 1
8 {} {0.640187360367 0.903913746866 0.267414152128} O8 45 1
14 {} {0.583160356121 0.413974711358 0.321491589666} Si8 46 1
7 {} {0.517351102346 0.388801912338 0.330151522877} N4 47 1
14 {} {0.502731286004 0.329124226854 0.255121650717} Si9 48 1
14 {} {0.513514802467 0.362217455235 0.486472707668} Si10 49 1
7 {} {0.553633258202 0.385811998418 0.509769663344} N5 50 1
7 {} {0.526660800383 0.266125340478 0.186750044099} N6 51 1
1 {} {0.669256856953 0.674220664384 0.375910769343} H22 52 1
1 {} {0.902082662531 0.833045934172 0.453068551455} H23 53 1
1 {} {0.458223524811 0.589694255687 0.251457564137} H24 54 1
1 {} {0.931191315642 0.958667196751 1.48468103127} H25 55 1
1 {} {1.50972670444 0.169577631049 1.57011932937} H26 56 1
1 {} {0.690870441777 0.336058365788 0.758229682144} H27 57 1
1 {} {0.5220682733 0.828030147846 0.322663966271} H28 58 1
1 {} {0.523834679753 0.792973312099 0.430303347689} H29 59 1
1 {} {0.488396603145 0.763278532854 0.341088088145} H30 60 1
1 {} {0.563570879161 0.768815679829 0.125254900256} H31 61 1
1 {} {0.623109620179 0.877870952387 0.402780313445} H32 62 1
1 {} {0.571637505078 0.412160752997 0.192435769607} H33 63 1
1 {} {0.619638143489 0.383189003746 0.374987575169} H34 64 1
1 {} {0.454747048098 0.295723540626 0.275575925973} H35 65 1
1 {} {0.484963151788 0.380708664826 0.176304731299} H36 66 1
1 {} {0.491488348905 0.428953190825 0.617660914741} H37 67 1
1 {} {0.473676866964 0.294772440368 0.453575897812} H38 68 1
1 {} {0.532689573027 0.430526897093 0.555533777525} H39 69 1
1 {} {0.58901879774 0.363715317891 0.581942763609} H40 70 1
1 {} {0.549410648527 0.280406406599 0.147127979712} H41 71 1
1 {} {0.532423043719 0.221506819592 0.218589450502} 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
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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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@data
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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
@end