iterations/neb0_image04_iter18.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_image04
@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 {} {0.210308964108 0.527774473233 0.318241562247} C1 1 1
14 {} {0.264218719159 0.490757775791 0.276487661516} Si1 2 1
14 {} {0.163634175737 0.536219588706 0.237267500732} Si2 3 1
8 {} {0.276761267141 0.523674415949 0.178562294229} O1 4 1
8 {} {0.304198930369 0.511077234431 0.347345012316} O2 5 1
6 {} {0.262267567145 0.397589353625 0.269467153423} C2 6 1
6 {} {0.132068588431 0.456536999181 0.21957277923} C3 7 1
8 {} {0.188117692575 0.562096275913 0.142964741856} O3 8 1
8 {} {0.128282132492 0.597297128361 0.264338719716} O4 9 1
14 {} {0.355668191981 0.540002227393 0.352562444379} Si3 10 1
7 {} {0.390317317002 0.477065347722 0.394273255647} N1 11 1
14 {} {0.444591499276 0.475267993762 0.352908075245} Si4 12 1
14 {} {0.370053040658 0.422856640802 0.476996736182} Si5 13 1
7 {} {0.340910475763 0.4606377526 0.562366502664} N2 14 1
7 {} {0.466055700201 0.555270874597 0.358217408714} N3 15 1
1 {} {0.198701347667 0.499140825073 0.37670351655} H1 16 1
1 {} {0.218181143709 0.578605160752 0.342401965467} H2 17 1
1 {} {0.251304296248 0.543992527781 0.147850552884} H3 18 1
1 {} {0.257105327766 0.374549847461 0.335253198409} H4 19 1
1 {} {0.293975802955 0.378509840801 0.242735407163} H5 20 1
1 {} {0.235494314142 0.380496244609 0.224773724794} H6 21 1
1 {} {0.105563838821 0.462760230647 0.169502026566} H7 22 1
1 {} {0.116525291991 0.438809362713 0.28175834168} H8 23 1
1 {} {0.154461394304 0.416724513404 0.195951261284} H9 24 1
1 {} {0.169598593352 0.585195770436 0.0998138603792} H10 25 1
1 {} {0.0998845568705 0.584960185552 0.290336647897} H11 26 1
1 {} {0.372085381107 0.559967646013 0.26275825818} H12 27 1
1 {} {0.354569024894 0.598835743055 0.413618540049} H13 28 1
1 {} {0.46888854878 0.423291700595 0.405742455323} H14 29 1
1 {} {0.446953175291 0.457932245831 0.256275516178} H15 30 1
1 {} {0.338600858014 0.373715769399 0.436662343673} H16 31 1
1 {} {0.409552078828 0.388591135361 0.516182942726} H17 32 1
1 {} {0.309295145362 0.477138245163 0.551398225332} H18 33 1
1 {} {0.356896607247 0.491062751235 0.606335909934} H19 34 1
1 {} {0.489641832615 0.56998120048 0.313458950793} H20 35 1
1 {} {0.471878082479 0.577428573845 0.418151330168} H21 36 1
6 {} {0.649992193836 0.638144443458 0.494367478584} C4 37 1
14 {} {0.610617384176 0.574323222911 0.446647100056} Si6 38 1
14 {} {0.647521510829 0.724730731956 0.449482405939} Si7 39 1
8 {} {0.607897271625 0.582597022731 0.336999298013} O5 40 1
8 {} {0.630218917999 0.499526385528 0.47082299388} O6 41 1
6 {} {0.553821985664 0.580568156116 0.496543050882} C5 42 1
6 {} {0.599951309672 0.775210009937 0.494231397559} C6 43 1
8 {} {0.643346968036 0.713923211932 0.339040772334} O7 44 1
8 {} {0.695121900399 0.766144788603 0.465163112965} O8 45 1
14 {} {0.640739579821 0.421606750055 0.442931594698} Si8 46 1
7 {} {0.595361938198 0.369472964827 0.461044334107} N4 47 1
14 {} {0.575840412478 0.320221195178 0.372431702332} Si9 48 1
14 {} {0.570675653261 0.366089845117 0.567473441163} Si10 49 1
7 {} {0.605919059638 0.384869509988 0.654469417309} N5 50 1
7 {} {0.610833740347 0.257516905014 0.335124870657} N6 51 1
1 {} {0.645787362404 0.639596724288 0.567428292568} H22 52 1
1 {} {0.68403822596 0.619394391015 0.481926929092} H23 53 1
1 {} {0.620390786445 0.624811858233 0.315018553543} H24 54 1
1 {} {0.553666458969 0.570632180707 0.568668231333} H25 55 1
1 {} {0.532276128826 0.543085314012 0.464646301611} H26 56 1
1 {} {0.539062888537 0.630243541541 0.484974243624} H27 57 1
1 {} {0.599190934876 0.825637323297 0.464821835364} H28 58 1
1 {} {0.601999494851 0.780720068812 0.567183951817} H29 59 1
1 {} {0.567877437135 0.751069686638 0.479072768549} H30 60 1
1 {} {0.651267931702 0.751351188219 0.301057860746} H31 61 1
1 {} {0.695501757339 0.801163828949 0.509843928817} H32 62 1
1 {} {0.652253968815 0.41660056587 0.346182539501} H33 63 1
1 {} {0.67993310053 0.401256828176 0.497741571378} H34 64 1
1 {} {0.534049422313 0.288237394518 0.405291072352} H35 65 1
1 {} {0.567638903956 0.363064472259 0.292871931419} H36 66 1
1 {} {0.53348021267 0.415471130872 0.573796816272} H37 67 1
1 {} {0.553538964539 0.29662830202 0.579167279929} H38 68 1
1 {} {0.612497989976 0.433480417289 0.669333751171} H39 69 1
1 {} {0.632962219801 0.355796450505 0.667594166852} H40 70 1
1 {} {0.635442442954 0.268586757349 0.290847549242} H41 71 1
1 {} {0.620350477126 0.219715767899 0.376328762533} 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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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Criteria string {{}}
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Table string {{}}
Type string atom
UseColor int 0
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@data
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