iterations/neb0_image03_iter73.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_image03
@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 {} {0.208072697546 0.528166239368 0.313872287586} C1 1 1
14 {} {0.26164977163 0.490644466947 0.272047203592} Si1 2 1
14 {} {0.161243432507 0.536700182255 0.233118879612} Si2 3 1
8 {} {0.274109598939 0.522457765774 0.173367701561} O1 4 1
8 {} {0.301604496738 0.511565977099 0.34247623764} O2 5 1
6 {} {0.259561735201 0.397482381273 0.26591345599} C2 6 1
6 {} {0.129463659827 0.457172199407 0.215241167551} C3 7 1
8 {} {0.185585810776 0.562781508147 0.138833061499} O3 8 1
8 {} {0.12601961849 0.597599829642 0.261046447317} O4 9 1
14 {} {0.353126169299 0.54083994856 0.348688220457} Si3 10 1
7 {} {0.387701628379 0.477388226978 0.390098309051} N1 11 1
14 {} {0.44178820655 0.47538045532 0.347183090162} Si4 12 1
14 {} {0.367473512493 0.422822253751 0.473136344394} Si5 13 1
7 {} {0.338320563524 0.460882468039 0.558115761912} N2 14 1
7 {} {0.462888774957 0.555840466343 0.351634139427} N3 15 1
1 {} {0.196371697012 0.499834942017 0.372520666118} H1 16 1
1 {} {0.215932033214 0.579127263088 0.337586287378} H2 17 1
1 {} {0.248785532991 0.543949002064 0.143333135336} H3 18 1
1 {} {0.254228030945 0.374497328796 0.331602082603} H4 19 1
1 {} {0.291194419657 0.378245736974 0.239144044876} H5 20 1
1 {} {0.232779567847 0.380849066453 0.221049515456} H6 21 1
1 {} {0.103007570777 0.463687028889 0.1650474699} H7 22 1
1 {} {0.113759023548 0.439711083821 0.277445143399} H8 23 1
1 {} {0.151665168105 0.417019849722 0.191780186794} H9 24 1
1 {} {0.166959698366 0.585933208431 0.0958207775209} H10 25 1
1 {} {0.097512085071 0.584977706577 0.286441473417} H11 26 1
1 {} {0.369816914174 0.5611558173 0.258899514035} H12 27 1
1 {} {0.351883164703 0.59913230868 0.410252799511} H13 28 1
1 {} {0.466496000801 0.423601658184 0.400557812973} H14 29 1
1 {} {0.44358824757 0.456627319389 0.250912967518} H15 30 1
1 {} {0.336182569998 0.374072785238 0.432494147391} H16 31 1
1 {} {0.406957900185 0.38907009007 0.511832795418} H17 32 1
1 {} {0.306547009646 0.47710909507 0.546728567058} H18 33 1
1 {} {0.354052089911 0.491619407226 0.601842310179} H19 34 1
1 {} {0.487229134682 0.569627985065 0.307868539008} H20 35 1
1 {} {0.467247003402 0.578671841887 0.411631980205} H21 36 1
6 {} {0.653268216611 0.638360091325 0.498526503308} C4 37 1
14 {} {0.613611123496 0.574074618489 0.451864082577} Si6 38 1
14 {} {0.650474992198 0.724783110596 0.453424121425} Si7 39 1
8 {} {0.609580161793 0.582675058774 0.342300038486} O5 40 1
8 {} {0.633586154795 0.499375669978 0.47505388461} O6 41 1
6 {} {0.556967403519 0.579793892943 0.502854344963} C5 42 1
6 {} {0.602644302597 0.774925080097 0.497906807946} C6 43 1
8 {} {0.646675192501 0.713505816201 0.342906283606} O7 44 1
8 {} {0.697802725242 0.766583221888 0.469308017448} O8 45 1
14 {} {0.64347268308 0.421397528082 0.447882198588} Si8 46 1
7 {} {0.597831289384 0.369025683238 0.46436093998} N4 47 1
14 {} {0.57826087083 0.320356165755 0.377340334591} Si9 48 1
14 {} {0.573515946889 0.365628044639 0.572972015497} Si10 49 1
7 {} {0.609026295277 0.385115037462 0.658714816937} N5 50 1
7 {} {0.612520302508 0.257236799091 0.338840687822} N6 51 1
1 {} {0.649112008735 0.639726019319 0.571598655634} H22 52 1
1 {} {0.687388690103 0.619915789702 0.486101698613} H23 53 1
1 {} {0.622571213038 0.624156234006 0.319383992522} H24 54 1
1 {} {0.55740036951 0.571231086224 0.575224973223} H25 55 1
1 {} {0.535578126168 0.541408481637 0.472453884613} H26 56 1
1 {} {0.5416884817 0.628957610451 0.490161965877} H27 57 1
1 {} {0.601714859306 0.825387677227 0.4685549609} H28 58 1
1 {} {0.604795117174 0.780505144317 0.570850671327} H29 59 1
1 {} {0.570578093982 0.750707025274 0.483016085146} H30 60 1
1 {} {0.654023747587 0.750896881301 0.304813408109} H31 61 1
1 {} {0.698002528513 0.801627856429 0.514510988113} H32 62 1
1 {} {0.654795845485 0.41616418605 0.350501170201} H33 63 1
1 {} {0.682555040167 0.400746044439 0.502161446768} H34 64 1
1 {} {0.536453173922 0.288488752893 0.410031478092} H35 65 1
1 {} {0.570022563333 0.363327729923 0.297135162623} H36 66 1
1 {} {0.535592417913 0.414058518103 0.578547860359} H37 67 1
1 {} {0.556359825116 0.295685701978 0.583468991184} H38 68 1
1 {} {0.614528475822 0.431731698488 0.673196419567} H39 69 1
1 {} {0.634757416959 0.35654043122 0.671494638524} H40 70 1
1 {} {0.637563522468 0.268258517203 0.293699757677} H41 71 1
1 {} {0.62215424634 0.218700668988 0.379080281809} 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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Color string {{#65d9f0}}
Criteria string {{}}
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Table string {{}}
Type string atom
UseColor int 0
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@data
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