iterations/neb0_image01_iter30.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_image01
@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 {} {0.202557871362 0.529202694356 0.305601475944} C1 1 1
14 {} {0.256440146917 0.492106323605 0.263751266278} Si1 2 1
14 {} {0.155840917612 0.537648792725 0.22467102684} Si2 3 1
8 {} {0.269000252138 0.525173200372 0.1658682762} O1 4 1
8 {} {0.296471094836 0.51231315145 0.334632020741} O2 5 1
6 {} {0.254451576657 0.398926709856 0.256871386314} C2 6 1
6 {} {0.124255696411 0.457982847699 0.20692302481} C3 7 1
8 {} {0.180279606691 0.563384917576 0.130278480025} O3 8 1
8 {} {0.120506384155 0.59877849661 0.251819687804} O4 9 1
14 {} {0.347927448904 0.541372520595 0.339865064155} Si3 10 1
7 {} {0.382698793225 0.478527771451 0.381641440512} N1 11 1
14 {} {0.437127450124 0.476924949606 0.340754584256} Si4 12 1
14 {} {0.362288607895 0.42426920501 0.464343696335} Si5 13 1
7 {} {0.333108413394 0.46203511097 0.549726026522} N2 14 1
7 {} {0.459164266596 0.556631196039 0.346924148301} N3 15 1
1 {} {0.190882071018 0.500625232662 0.364062325499} H1 16 1
1 {} {0.210377858682 0.580066877446 0.329698554088} H2 17 1
1 {} {0.243511543955 0.545440038066 0.135188033516} H3 18 1
1 {} {0.249290277377 0.375928484603 0.322712485284} H4 19 1
1 {} {0.286175572554 0.37991979915 0.230104888531} H5 20 1
1 {} {0.227666909603 0.381917985317 0.212139136023} H6 21 1
1 {} {0.0977401838636 0.464223070571 0.156863404026} H7 22 1
1 {} {0.108699529813 0.440295132346 0.26911673872} H8 23 1
1 {} {0.146624930428 0.418122389576 0.183315081548} H9 24 1
1 {} {0.161801726532 0.586632558571 0.087208556686} H10 25 1
1 {} {0.0921176473368 0.586357646809 0.277714130291} H11 26 1
1 {} {0.364342980646 0.561452462912 0.250011618803} H12 27 1
1 {} {0.346746634931 0.600237176311 0.400955454967} H13 28 1
1 {} {0.461078347734 0.424371072255 0.393231700232} H14 29 1
1 {} {0.439183145439 0.459584251581 0.243926784575} H15 30 1
1 {} {0.330832106599 0.375147595359 0.423966879454} H16 31 1
1 {} {0.401761784833 0.390014110685 0.50354749342} H17 32 1
1 {} {0.301475432645 0.478476026704 0.538674064129} H18 33 1
1 {} {0.349073508361 0.492502765645 0.593660975403} H19 34 1
1 {} {0.481962736573 0.57155474788 0.300870046109} H20 35 1
1 {} {0.464993321594 0.578839896844 0.406918023775} H21 36 1
6 {} {0.657684001931 0.636744262107 0.507024835939} C4 37 1
14 {} {0.618211979224 0.572828878083 0.459213387693} Si6 38 1
14 {} {0.655332692012 0.723370190055 0.462079190096} Si7 39 1
8 {} {0.615970554004 0.58104133883 0.349552416273} O5 40 1
8 {} {0.638022681181 0.498122576341 0.48355209679} O6 41 1
6 {} {0.561061848455 0.57890795196 0.508273721589} C5 42 1
6 {} {0.607720032258 0.773795725542 0.506831805372} C6 43 1
8 {} {0.651300240581 0.712450844957 0.351604240038} O7 44 1
8 {} {0.702885126026 0.76488339681 0.477725709399} O8 45 1
14 {} {0.648555197087 0.420227185642 0.455617113382} Si8 46 1
7 {} {0.603172307303 0.368072872449 0.473656619231} N4 47 1
14 {} {0.58358891113 0.318879163943 0.385133585025} Si9 48 1
14 {} {0.578506341947 0.364599873756 0.580112578379} Si10 49 1
7 {} {0.613651823279 0.38342889001 0.667119443258} N5 50 1
7 {} {0.618587465258 0.256132208458 0.347799426763} N6 51 1
1 {} {0.653598794956 0.638250569223 0.580112322315} H22 52 1
1 {} {0.691762817711 0.618033999955 0.49448163475} H23 53 1
1 {} {0.628226941956 0.623419258067 0.327613937184} H24 54 1
1 {} {0.561134252617 0.569038113008 0.580447913475} H25 55 1
1 {} {0.538982855749 0.541943481365 0.476531739219} H26 56 1
1 {} {0.546590864981 0.628837520143 0.49735545778} H27 57 1
1 {} {0.606970373789 0.82423991899 0.477485488261} H28 58 1
1 {} {0.609819126212 0.779312597237 0.579780152871} H29 59 1
1 {} {0.575634831146 0.749652137841 0.491751416292} H30 60 1
1 {} {0.659140932659 0.749951099477 0.313667390929} H31 61 1
1 {} {0.703256400714 0.799789464977 0.522544901047} H32 62 1
1 {} {0.660054507964 0.415152987681 0.358866089825} H33 63 1
1 {} {0.687719093504 0.399771523196 0.510410655724} H34 64 1
1 {} {0.541808169652 0.286898092937 0.417965691477} H35 65 1
1 {} {0.575436818509 0.361682199369 0.305494795361} H36 66 1
1 {} {0.541236110237 0.413877590588 0.586351581059} H37 67 1
1 {} {0.561372404451 0.295131271618 0.591742222376} H38 68 1
1 {} {0.620236347323 0.432038423261 0.681872006696} H39 69 1
1 {} {0.64071475306 0.354384578499 0.680216745261} H40 70 1
1 {} {0.643173728397 0.267167365235 0.303401427198} H41 71 1
1 {} {0.628099754767 0.218258222142 0.388860417789} 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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@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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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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