iterations/neb0_image01_iter25.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 {} {0.202527547206 0.529208014599 0.305633811174} C1 1 1
14 {} {0.256429412327 0.492158763351 0.263796269528} Si1 2 1
14 {} {0.155823712971 0.537655534858 0.224654107133} Si2 3 1
8 {} {0.269011969376 0.525247478805 0.165977126142} O1 4 1
8 {} {0.296461582097 0.512351683218 0.334681097808} O2 5 1
6 {} {0.254465563686 0.398987447025 0.256848320777} C2 6 1
6 {} {0.12425980628 0.457974862094 0.206919882424} C3 7 1
8 {} {0.180306879275 0.563405171701 0.130319052349} O3 8 1
8 {} {0.120508451958 0.598791279514 0.251723888446} O4 9 1
14 {} {0.347916494297 0.541367825369 0.339876375821} Si3 10 1
7 {} {0.382682235738 0.478525503955 0.381598343962} N1 11 1
14 {} {0.437106566812 0.47692596856 0.340726212435} Si4 12 1
14 {} {0.362289107082 0.424288037392 0.464311810672} Si5 13 1
7 {} {0.333113547792 0.462048023591 0.549704072186} N2 14 1
7 {} {0.4591116757 0.55663829449 0.346963492984} N3 15 1
1 {} {0.190886543947 0.500594017355 0.364077826359} H1 16 1
1 {} {0.210370415515 0.580054269522 0.329751756765} H2 17 1
1 {} {0.243509548525 0.545443337496 0.135217971513} H3 18 1
1 {} {0.249308949516 0.375970159502 0.322672800274} H4 19 1
1 {} {0.286187510693 0.379943440514 0.230092247785} H5 20 1
1 {} {0.227685312159 0.381924865764 0.21214875067} H6 21 1
1 {} {0.0977455787354 0.46419743511 0.156862784386} H7 22 1
1 {} {0.108718392471 0.440264250199 0.269116439821} H8 23 1
1 {} {0.146652964656 0.418142725464 0.183312073898} H9 24 1
1 {} {0.161811411924 0.586618533505 0.0872032987376} H10 25 1
1 {} {0.0920936626006 0.586400935686 0.277704383764} H11 26 1
1 {} {0.364318075195 0.561422730897 0.250016661785} H12 27 1
1 {} {0.346760793084 0.600239426593 0.400948417009} H13 28 1
1 {} {0.461081563339 0.424430836963 0.3932425701} H14 29 1
1 {} {0.439186799882 0.459592896099 0.243926794783} H15 30 1
1 {} {0.330813826043 0.375145995344 0.424014842487} H16 31 1
1 {} {0.401751477345 0.390020447182 0.503576176232} H17 32 1
1 {} {0.301502174517 0.478526112225 0.538742556785} H18 33 1
1 {} {0.349097062959 0.492500835828 0.593690837227} H19 34 1
1 {} {0.481952763381 0.571582919665 0.300869256919} H20 35 1
1 {} {0.46496194341 0.578831755352 0.406832224344} H21 36 1
6 {} {0.657680000772 0.636692060764 0.507010775589} C4 37 1
14 {} {0.618202294704 0.572819396937 0.459165109696} Si6 38 1
14 {} {0.655318363728 0.723328404184 0.462107512124} Si7 39 1
8 {} {0.615969441888 0.581060001511 0.349496786925} O5 40 1
8 {} {0.637985132478 0.498090580345 0.483499578325} O6 41 1
6 {} {0.561068179044 0.578915728722 0.508245785932} C5 42 1
6 {} {0.607731734381 0.77378402041 0.50687269019} C6 43 1
8 {} {0.651220498334 0.712470806771 0.351617660149} O7 44 1
8 {} {0.702888164569 0.764797142964 0.477767328882} O8 45 1
14 {} {0.64854404088 0.42022383753 0.45557011283} Si8 46 1
7 {} {0.603173056933 0.368042264966 0.473629564118} N4 47 1
14 {} {0.583598304142 0.318837928698 0.385115162454} Si9 48 1
14 {} {0.578501722857 0.364632271763 0.580111444342} Si10 49 1
7 {} {0.613672327217 0.383414374345 0.667091111207} N5 50 1
7 {} {0.618619272481 0.256128588861 0.347785670647} N6 51 1
1 {} {0.653583858442 0.638214015386 0.580105414474} H22 52 1
1 {} {0.69175617119 0.617969857686 0.494527135162} H23 53 1
1 {} {0.628220713575 0.623428830722 0.327608801456} H24 54 1
1 {} {0.561168811236 0.569016584909 0.580403476047} H25 55 1
1 {} {0.538986602251 0.541968175145 0.476467085625} H26 56 1
1 {} {0.546610689443 0.628859954233 0.497345938871} H27 57 1
1 {} {0.606978761179 0.824201181316 0.477489495709} H28 58 1
1 {} {0.609806088537 0.779289943542 0.57981718924} H29 59 1
1 {} {0.575659845482 0.749622965054 0.491731229555} H30 60 1
1 {} {0.659106643427 0.74994628862 0.313688245608} H31 61 1
1 {} {0.70327328983 0.799742280237 0.522494486533} H32 62 1
1 {} {0.6600477783 0.41513232264 0.358813484106} H33 63 1
1 {} {0.687712395918 0.399774442147 0.51037039752} H34 64 1
1 {} {0.541818552164 0.286844426405 0.417959855403} H35 65 1
1 {} {0.575442420438 0.361651743471 0.305508146489} H36 66 1
1 {} {0.541260131752 0.413963021471 0.586329713678} H37 67 1
1 {} {0.561340796881 0.295175482682 0.591767885919} H38 68 1
1 {} {0.620260820934 0.432036328446 0.681920402757} H39 69 1
1 {} {0.64071633117 0.354378117405 0.680195609383} H40 70 1
1 {} {0.643203085625 0.267160136662 0.303472511119} H41 71 1
1 {} {0.62814021427 0.218267651008 0.38895079651} 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}}}
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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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Table string {{}}
Type string atom
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@data
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