iterations/neb0_image02_iter76.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_image02
@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 {} {0.205084225298 0.528663551664 0.310259812434} C1 1 1
14 {} {0.258859020537 0.491684275142 0.268006293181} Si1 2 1
14 {} {0.158430732257 0.537306856694 0.229049793364} Si2 3 1
8 {} {0.271735049207 0.525406948894 0.170449749514} O1 4 1
8 {} {0.298592648377 0.511699761561 0.338955303504} O2 5 1
6 {} {0.257077578813 0.398410734482 0.260812559119} C2 6 1
6 {} {0.126875719354 0.457506930615 0.210969600716} C3 7 1
8 {} {0.182953124776 0.56320796904 0.134591617848} O3 8 1
8 {} {0.122947146212 0.598359618566 0.25539813785} O4 9 1
14 {} {0.350490065848 0.541185637251 0.344022331353} Si3 10 1
7 {} {0.385278199278 0.477610779703 0.385583358741} N1 11 1
14 {} {0.439750091577 0.476564286381 0.344665558754} Si4 12 1
14 {} {0.364778899839 0.423513713164 0.469218641802} Si5 13 1
7 {} {0.335794553011 0.461834728566 0.553771375501} N2 14 1
7 {} {0.461714243943 0.556491713473 0.351104958807} N3 15 1
1 {} {0.193454357609 0.499769588861 0.368420484578} H1 16 1
1 {} {0.212920878317 0.579644106679 0.333989312419} H2 17 1
1 {} {0.245944781211 0.544959108438 0.139393774409} H3 18 1
1 {} {0.252010322859 0.37582765475 0.326784528901} H4 19 1
1 {} {0.288832192699 0.379513683525 0.234145244912} H5 20 1
1 {} {0.230336834429 0.381437928744 0.216295609385} H6 21 1
1 {} {0.100248557596 0.463566832144 0.16094724129} H7 22 1
1 {} {0.111424769663 0.439755156584 0.273346833549} H8 23 1
1 {} {0.149370502546 0.417649071788 0.187405887237} H9 24 1
1 {} {0.164614231581 0.585982121768 0.0914350374436} H10 25 1
1 {} {0.0946962467737 0.586155888895 0.281601499256} H11 26 1
1 {} {0.366885835874 0.560877228543 0.253510286758} H12 27 1
1 {} {0.349339450778 0.599835344059 0.405182384926} H13 28 1
1 {} {0.463733091385 0.42408606544 0.397914784671} H14 29 1
1 {} {0.441750494449 0.459273836258 0.247915395571} H15 30 1
1 {} {0.33325324019 0.374638672778 0.428314352817} H16 31 1
1 {} {0.404103491188 0.389714843106 0.507633545445} H17 32 1
1 {} {0.303962900648 0.478286940075 0.543189060784} H18 33 1
1 {} {0.351872244383 0.491713954154 0.597636765579} H19 34 1
1 {} {0.484438126341 0.571115386951 0.304910879574} H20 35 1
1 {} {0.467651915616 0.578532065982 0.411879658352} H21 36 1
6 {} {0.65513944784 0.637459902446 0.50294731337} C4 37 1
14 {} {0.61556155885 0.573139825531 0.454655212497} Si6 38 1
14 {} {0.652690618611 0.723700816747 0.458090336984} Si7 39 1
8 {} {0.613619217776 0.581391796058 0.344653876638} O5 40 1
8 {} {0.635123786679 0.498358362564 0.479216833538} O6 41 1
6 {} {0.558422709224 0.579323803312 0.503728702159} C5 42 1
6 {} {0.605265941409 0.774115494752 0.502733670119} C6 43 1
8 {} {0.648480219057 0.713037320036 0.347322391693} O7 44 1
8 {} {0.700263832014 0.764484494441 0.473668340866} O8 45 1
14 {} {0.645661247276 0.420697307251 0.451885173945} Si8 46 1
7 {} {0.600390124528 0.368144937346 0.468833138454} N4 47 1
14 {} {0.581647957289 0.31904089287 0.382231548424} Si9 48 1
14 {} {0.575411234497 0.365420284269 0.575511423763} Si10 49 1
7 {} {0.61234563008 0.384870492537 0.665200758067} N5 50 1
7 {} {0.615681074566 0.256937780109 0.344698397084} N6 51 1
1 {} {0.650981506445 0.638667483589 0.575997677315} H22 52 1
1 {} {0.688990045558 0.61794915365 0.490627790729} H23 53 1
1 {} {0.625714197296 0.624133694294 0.323474284625} H24 54 1
1 {} {0.55878959633 0.569280462378 0.575722424073} H25 55 1
1 {} {0.536183184248 0.542633651708 0.471867137133} H26 56 1
1 {} {0.544043667285 0.629582626196 0.493087143329} H27 57 1
1 {} {0.604387261384 0.824452773847 0.473280836637} H28 58 1
1 {} {0.607238412789 0.779551398258 0.575623317253} H29 59 1
1 {} {0.5732634056 0.750003297034 0.487398387659} H30 60 1
1 {} {0.656420578395 0.750382170189 0.309754828217} H31 61 1
1 {} {0.700770874011 0.800315478675 0.518613454452} H32 62 1
1 {} {0.657598535918 0.415563738668 0.353670187039} H33 63 1
1 {} {0.685125418553 0.400081811022 0.50611266208} H34 64 1
1 {} {0.539146968581 0.287014335157 0.413542211768} H35 65 1
1 {} {0.572690769476 0.362289888509 0.300863355301} H36 66 1
1 {} {0.538924004405 0.414730668031 0.581776958086} H37 67 1
1 {} {0.55872586774 0.295803536303 0.587601107144} H38 68 1
1 {} {0.617641702361 0.43034732717 0.677081718209} H39 69 1
1 {} {0.637259766619 0.355915424716 0.675253285696} H40 70 1
1 {} {0.641194083359 0.268037945437 0.298635742826} H41 71 1
1 {} {0.625677613424 0.218659580215 0.385734783376} 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
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 {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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