iterations/neb0_image05_iter33.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 {} {0.213135807373 0.5272713717 0.32266605001} C1 1 1
14 {} {0.266986295726 0.490162553118 0.280913117013} Si1 2 1
14 {} {0.166446256698 0.535657062076 0.241743017449} Si2 3 1
8 {} {0.279596370974 0.52287332369 0.182915043171} O1 4 1
8 {} {0.306897288204 0.510730725882 0.352026206167} O2 5 1
6 {} {0.26504079146 0.396989904533 0.274064543938} C2 6 1
6 {} {0.134890654863 0.455950428835 0.224045255108} C3 7 1
8 {} {0.190819624317 0.561720802412 0.147455275948} O3 8 1
8 {} {0.131053406632 0.596594619411 0.269056502234} O4 9 1
14 {} {0.358353812089 0.539516241281 0.357110185824} Si3 10 1
7 {} {0.392843155284 0.476249445282 0.398523790628} N1 11 1
14 {} {0.446647908375 0.474502592195 0.355400036513} Si4 12 1
14 {} {0.372712766058 0.422199415694 0.481771142279} Si5 13 1
7 {} {0.343635576833 0.460094696647 0.567144756864} N2 14 1
7 {} {0.466093746595 0.555836191988 0.358073701973} N3 15 1
1 {} {0.201510399537 0.49867350198 0.381149126879} H1 16 1
1 {} {0.221017710495 0.578110378687 0.346763023745} H2 17 1
1 {} {0.254174636766 0.54344262003 0.152264544905} H3 18 1
1 {} {0.259854363988 0.373906137415 0.339824619247} H4 19 1
1 {} {0.296744269366 0.377916069739 0.247305334828} H5 20 1
1 {} {0.238255292469 0.380017770378 0.22929402538} H6 21 1
1 {} {0.108369092448 0.462284550472 0.174003740655} H7 22 1
1 {} {0.119313909771 0.43832395327 0.286271168516} H8 23 1
1 {} {0.157225265168 0.416049148626 0.200441316467} H9 24 1
1 {} {0.172270802014 0.584744190161 0.104351345464} H10 25 1
1 {} {0.102674051778 0.584207967724 0.295021660412} H11 26 1
1 {} {0.374778008145 0.559447106813 0.267286825632} H12 27 1
1 {} {0.357357924077 0.598326567337 0.41826293068} H13 28 1
1 {} {0.471699431942 0.423631828923 0.409576149173} H14 29 1
1 {} {0.449386008191 0.455771253473 0.259374979342} H15 30 1
1 {} {0.341314011873 0.372999385115 0.441273844686} H16 31 1
1 {} {0.412358684332 0.38806895486 0.52063248774} H17 32 1
1 {} {0.312046540402 0.476645800631 0.555892300247} H18 33 1
1 {} {0.359620705019 0.490649253125 0.610868252907} H19 34 1
1 {} {0.491819470453 0.56850850812 0.316561553489} H20 35 1
1 {} {0.470897801052 0.577525591542 0.41867352285} H21 36 1
6 {} {0.648017853063 0.639055738075 0.489801519514} C4 37 1
14 {} {0.6086626487 0.575268068924 0.443455376979} Si6 38 1
14 {} {0.644909158526 0.725530118439 0.444850411313} Si7 39 1
8 {} {0.604516639419 0.583430275007 0.333696270007} O5 40 1
8 {} {0.627733081972 0.500074562801 0.466254171587} O6 41 1
6 {} {0.552600317451 0.581549899918 0.495478610064} C5 42 1
6 {} {0.597200229857 0.775751150175 0.489740292745} C6 43 1
8 {} {0.640437478313 0.714480667384 0.334438679965} O7 44 1
8 {} {0.692462645984 0.766884375887 0.460393700755} O8 45 1
14 {} {0.637991384577 0.422104200402 0.438499448731} Si8 46 1
7 {} {0.592621761714 0.369950729283 0.456557410152} N4 47 1
14 {} {0.573091558602 0.320660147856 0.368099465071} Si9 48 1
14 {} {0.567849909435 0.366667449134 0.562819584393} Si10 49 1
7 {} {0.602952993616 0.385317750791 0.649108773087} N5 50 1
7 {} {0.607963041726 0.257746461609 0.330312499695} N6 51 1
1 {} {0.64323956475 0.640165919245 0.562701347225} H22 52 1
1 {} {0.682096298475 0.620479967506 0.477464089633} H23 53 1
1 {} {0.617360115017 0.625109184678 0.310708005341} H24 54 1
1 {} {0.55233427929 0.572429526045 0.56775849457} H25 55 1
1 {} {0.532616670013 0.54214992336 0.463782400344} H26 56 1
1 {} {0.536971830452 0.630172669874 0.481904322729} H27 57 1
1 {} {0.596420438356 0.826162698017 0.460290833632} H28 58 1
1 {} {0.599245986392 0.781307290597 0.562678097154} H29 59 1
1 {} {0.565115021855 0.751634282789 0.474576668685} H30 60 1
1 {} {0.648488856245 0.751808959584 0.296363218079} H31 61 1
1 {} {0.692764576491 0.801791347322 0.505270014556} H32 62 1
1 {} {0.649464188847 0.417166651172 0.341586265924} H33 63 1
1 {} {0.677210603403 0.401870747951 0.493290195156} H34 64 1
1 {} {0.531286250977 0.288846242834 0.4009758865} H35 65 1
1 {} {0.56487554048 0.363669274551 0.288486591868} H36 66 1
1 {} {0.530655513402 0.415895242695 0.569776477106} H37 67 1
1 {} {0.550762889439 0.297026371966 0.574748497286} H38 68 1
1 {} {0.609630531605 0.434255961946 0.665010252023} H39 69 1
1 {} {0.630361291313 0.356056326574 0.663251990049} H40 70 1
1 {} {0.632515641224 0.269065917694 0.286296464227} H41 71 1
1 {} {0.61740921628 0.220166936444 0.371380450606} 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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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
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@data
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