iterations/neb0_image03_iter50.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 {} {0.207971666734 0.528195885088 0.31388948961} C1 1 1
14 {} {0.261794987172 0.490841365121 0.272283299002} Si1 2 1
14 {} {0.161279746356 0.53662833039 0.233173079436} Si2 3 1
8 {} {0.273995644168 0.522612468539 0.173332327742} O1 4 1
8 {} {0.301805172878 0.51157236826 0.34261964317} O2 5 1
6 {} {0.25959224177 0.397631025852 0.265904527805} C2 6 1
6 {} {0.1295358348 0.457114720884 0.215331890732} C3 7 1
8 {} {0.185658965111 0.562656977032 0.138824499224} O3 8 1
8 {} {0.126069601643 0.59764764808 0.261074931974} O4 9 1
14 {} {0.353281286602 0.540676643225 0.348804367825} Si3 10 1
7 {} {0.387862121251 0.477661056923 0.390214457369} N1 11 1
14 {} {0.441905234376 0.475414085056 0.347619191803} Si4 12 1
14 {} {0.367592315817 0.423216709433 0.472960138737} Si5 13 1
7 {} {0.338186243516 0.460729156028 0.558430430369} N2 14 1
7 {} {0.462733596943 0.555858984427 0.351904312063} N3 15 1
1 {} {0.196286102406 0.4997902441 0.372558762921} H1 16 1
1 {} {0.215872999302 0.579099095472 0.337776951429} H2 17 1
1 {} {0.248870458509 0.544283587651 0.143466574556} H3 18 1
1 {} {0.254315595328 0.374460470976 0.331534197414} H4 19 1
1 {} {0.291261602436 0.378585296894 0.239062292676} H5 20 1
1 {} {0.232809130077 0.381010654517 0.22090667897} H6 21 1
1 {} {0.103064389388 0.463590147633 0.165216030236} H7 22 1
1 {} {0.113842885132 0.439645318482 0.277494258755} H8 23 1
1 {} {0.15170879087 0.416982286245 0.191829903388} H9 24 1
1 {} {0.167000098311 0.585802655898 0.0959762695325} H10 25 1
1 {} {0.0975965149393 0.585027749902 0.286386495652} H11 26 1
1 {} {0.369786286023 0.560906823169 0.259375442454} H12 27 1
1 {} {0.351980546381 0.599265766621 0.410102728405} H13 28 1
1 {} {0.466308707009 0.423830979572 0.400578432344} H14 29 1
1 {} {0.443957408379 0.457104139733 0.251324437653} H15 30 1
1 {} {0.336143965507 0.374029297066 0.432425098769} H16 31 1
1 {} {0.407092040562 0.388876468032 0.511934874016} H17 32 1
1 {} {0.30665924133 0.477312487403 0.546926085245} H18 33 1
1 {} {0.354129275138 0.49177163066 0.602107252378} H19 34 1
1 {} {0.487140071208 0.569615940621 0.308519019976} H20 35 1
1 {} {0.467618603955 0.578197361265 0.412089421952} H21 36 1
6 {} {0.653060425726 0.638182202786 0.498377541611} C4 37 1
14 {} {0.613488686974 0.574261131481 0.451459804225} Si6 38 1
14 {} {0.650279138151 0.724501365199 0.453269824499} Si7 39 1
8 {} {0.609559101033 0.582604803257 0.342119939536} O5 40 1
8 {} {0.633502004155 0.499502460082 0.474981634293} O6 41 1
6 {} {0.556987496952 0.579987872936 0.502469579786} C5 42 1
6 {} {0.602523621203 0.774889015649 0.498043935757} C6 43 1
8 {} {0.646768017466 0.713289848687 0.342998837286} O7 44 1
8 {} {0.697841981167 0.766409149489 0.469377320101} O8 45 1
14 {} {0.643382080044 0.421440588369 0.44765290769} Si8 46 1
7 {} {0.597902389714 0.368975512428 0.46472978383} N4 47 1
14 {} {0.578421977855 0.319997814641 0.376961907781} Si9 48 1
14 {} {0.572697072264 0.365307549077 0.570995788661} Si10 49 1
7 {} {0.609268909588 0.384908321363 0.658861712008} N5 50 1
7 {} {0.612618490613 0.257331906222 0.33835488494} N6 51 1
1 {} {0.648620858889 0.639357878588 0.571370738912} H22 52 1
1 {} {0.68719399092 0.619810320609 0.485889280998} H23 53 1
1 {} {0.622660432555 0.624137309749 0.319033520878} H24 54 1
1 {} {0.556881228558 0.5711057973 0.574987708973} H25 55 1
1 {} {0.535928123405 0.541550083388 0.471068790633} H26 56 1
1 {} {0.541790851265 0.62915224035 0.489892100358} H27 57 1
1 {} {0.601665575948 0.825409661049 0.468730662077} H28 58 1
1 {} {0.604623087795 0.78052427609 0.571034283864} H29 59 1
1 {} {0.570404636001 0.75078211727 0.483223726804} H30 60 1
1 {} {0.65393549392 0.750960914125 0.304707564341} H31 61 1
1 {} {0.697973109244 0.801248695853 0.514140671098} H32 62 1
1 {} {0.654668728806 0.416243598532 0.35046253529} H33 63 1
1 {} {0.682549779965 0.40098373978 0.502203373585} H34 64 1
1 {} {0.536421861999 0.288368154102 0.409856158493} H35 65 1
1 {} {0.570045482545 0.363006449588 0.297344576122} H36 66 1
1 {} {0.535607024304 0.414404421463 0.578861587677} H37 67 1
1 {} {0.556245834686 0.295654171509 0.583677390245} H38 68 1
1 {} {0.614514914387 0.432689614728 0.673219620156} H39 69 1
1 {} {0.635049978905 0.355789402042 0.671755061125} H40 70 1
1 {} {0.637500697652 0.268237104895 0.294189809201} H41 71 1
1 {} {0.622385480788 0.218651472568 0.379545714256} H42 72 1
@end
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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
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@data
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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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Type string atom
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