iterations/neb0_image01_iter9.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 {} {0.202479038058 0.529218715847 0.305658588475} C1 1 1
14 {} {0.256399182098 0.492202902869 0.263859622061} Si1 2 1
14 {} {0.155810316436 0.537663426929 0.224612775626} Si2 3 1
8 {} {0.269029577722 0.525325377167 0.166058872094} O1 4 1
8 {} {0.296460430133 0.512393301604 0.334743682035} O2 5 1
6 {} {0.254480199855 0.399047184886 0.256818080964} C2 6 1
6 {} {0.124268697707 0.457977782308 0.206923545021} C3 7 1
8 {} {0.180326511924 0.563439443437 0.130356111165} O3 8 1
8 {} {0.120493650423 0.598797313185 0.251644443268} O4 9 1
14 {} {0.347915998129 0.541453892799 0.339847865149} Si3 10 1
7 {} {0.382681797088 0.47852950396 0.38152491111} N1 11 1
14 {} {0.437106580191 0.47690477711 0.340708326712} Si4 12 1
14 {} {0.362292893133 0.424274699991 0.464287905394} Si5 13 1
7 {} {0.333131420809 0.462066912231 0.549703771974} N2 14 1
7 {} {0.459066911005 0.556611559029 0.346919919663} N3 15 1
1 {} {0.190900291186 0.500569385243 0.364097503979} H1 16 1
1 {} {0.210364600389 0.580027659346 0.32980413974} H2 17 1
1 {} {0.243509868791 0.545433273673 0.135265367216} H3 18 1
1 {} {0.249325871692 0.376020706962 0.322620454252} H4 19 1
1 {} {0.286192363137 0.379962754671 0.230078064413} H5 20 1
1 {} {0.227708365584 0.381923319602 0.212164377503} H6 21 1
1 {} {0.0977517303724 0.464172074002 0.156862600124} H7 22 1
1 {} {0.108734040751 0.440227196778 0.26912010211} H8 23 1
1 {} {0.146679126534 0.418162422223 0.183309432511} H9 24 1
1 {} {0.161825278247 0.586597284845 0.0872117069715} H10 25 1
1 {} {0.0920880847447 0.586451682802 0.277676873387} H11 26 1
1 {} {0.364283339351 0.561367843029 0.250093276503} H12 27 1
1 {} {0.346771660562 0.600195224162 0.400902021289} H13 28 1
1 {} {0.461073307223 0.424524343507 0.393228365653} H14 29 1
1 {} {0.439188862434 0.459616381594 0.243955569781} H15 30 1
1 {} {0.330793931356 0.375142853146 0.424062508251} H16 31 1
1 {} {0.401737518337 0.390031183874 0.503611180192} H17 32 1
1 {} {0.301519191957 0.478579509202 0.53880877579} H18 33 1
1 {} {0.349114390517 0.492494018703 0.593713202324} H19 34 1
1 {} {0.481921998694 0.571602148947 0.300931667468} H20 35 1
1 {} {0.464938386946 0.578832690654 0.406757719395} H21 36 1
6 {} {0.657675519383 0.636638614379 0.50700104688} C4 37 1
14 {} {0.61818029207 0.572835355361 0.459125395128} Si6 38 1
14 {} {0.655338763423 0.72328674653 0.462134057469} Si7 39 1
8 {} {0.615959475672 0.581061899501 0.349447702127} O5 40 1
8 {} {0.637942374127 0.498070157758 0.483452374949} O6 41 1
6 {} {0.561070507203 0.578924879456 0.508216235692} C5 42 1
6 {} {0.607749017064 0.773764657587 0.50689862255} C6 43 1
8 {} {0.651125613883 0.712500801725 0.351651929903} O7 44 1
8 {} {0.702868675368 0.764700417581 0.477815122618} O8 45 1
14 {} {0.648523484594 0.420204355683 0.455526861129} Si8 46 1
7 {} {0.603158605849 0.368002194286 0.473645014947} N4 47 1
14 {} {0.583587293555 0.318781040122 0.385134717604} Si9 48 1
14 {} {0.5785093161 0.364669405776 0.580015514198} Si10 49 1
7 {} {0.613688664135 0.383421715465 0.667090442287} N5 50 1
7 {} {0.618642883118 0.256108008483 0.347805985977} N6 51 1
1 {} {0.653570003021 0.638183476953 0.580098768884} H22 52 1
1 {} {0.691747643067 0.617904488922 0.494573053177} H23 53 1
1 {} {0.628220640371 0.623446335835 0.327609128963} H24 54 1
1 {} {0.561211385784 0.568995363959 0.580338235062} H25 55 1
1 {} {0.539000462834 0.541999940003 0.476407875412} H26 56 1
1 {} {0.54664035617 0.628868210475 0.497331873887} H27 57 1
1 {} {0.606983572449 0.824180933218 0.477483260787} H28 58 1
1 {} {0.609796805693 0.779266723868 0.579859079417} H29 59 1
1 {} {0.575677180859 0.749589508194 0.49170317281} H30 60 1
1 {} {0.65907427456 0.749938792772 0.313710181324} H31 61 1
1 {} {0.703289871516 0.799693925151 0.522445368594} H32 62 1
1 {} {0.660047309895 0.415114787456 0.358746876988} H33 63 1
1 {} {0.687711135987 0.399775626229 0.510337168625} H34 64 1
1 {} {0.541844147915 0.286805253638 0.417945953616} H35 65 1
1 {} {0.575448260161 0.361636301064 0.305504924578} H36 66 1
1 {} {0.541280320229 0.414048821307 0.586309934594} H37 67 1
1 {} {0.561306884426 0.295201329215 0.591799051819} H38 68 1
1 {} {0.620284066099 0.432046315282 0.681974368589} H39 69 1
1 {} {0.640734524157 0.354348285388 0.680181944865} H40 70 1
1 {} {0.643246389873 0.267155371604 0.303518400851} H41 71 1
1 {} {0.628176723207 0.218292170127 0.389025145924} H42 72 1
@end
@Columns Cell
Constraints string {a b c A B G}
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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}}}
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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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Type string atom
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@data
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