iterations/neb0_image08_iter56.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_image08
@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 {} {0.225633114235 0.524874559273 0.344642106005} C1 1 1
14 {} {0.279029638745 0.487579735823 0.303389706575} Si1 2 1
14 {} {0.180002505199 0.533446466935 0.264430950205} Si2 3 1
8 {} {0.292760900004 0.517306532785 0.204035022131} O1 4 1
8 {} {0.313136515334 0.513770483586 0.380996434187} O2 5 1
6 {} {0.279077674194 0.394017036527 0.297563090404} C2 6 1
6 {} {0.148993524039 0.453539810179 0.246389748915} C3 7 1
8 {} {0.204767983767 0.561283696934 0.171175262143} O3 8 1
8 {} {0.14439344531 0.594062343145 0.293715766658} O4 9 1
14 {} {0.363867347194 0.53299088655 0.375926830601} Si3 10 1
7 {} {0.394927920128 0.46273050106 0.406986077314} N1 11 1
14 {} {0.443570083893 0.468590677323 0.342227327339} Si4 12 1
14 {} {0.383690703521 0.414074538572 0.500767377216} Si5 13 1
7 {} {0.357214050361 0.457128881994 0.5895355264} N2 14 1
7 {} {0.438060722862 0.552801005497 0.297413172194} N3 15 1
1 {} {0.215483163207 0.496274822287 0.403770483843} H1 16 1
1 {} {0.235660375391 0.574685743312 0.368350368063} H2 17 1
1 {} {0.268209070062 0.540919594071 0.17369777145} H3 18 1
1 {} {0.273721913407 0.370688887874 0.363363362398} H4 19 1
1 {} {0.310899343741 0.374866937708 0.270785672841} H5 20 1
1 {} {0.252328478671 0.376863516655 0.252206979717} H6 21 1
1 {} {0.12248169268 0.460057299376 0.196504403571} H7 22 1
1 {} {0.133502394672 0.436798521758 0.308936579933} H8 23 1
1 {} {0.171052189634 0.413177570694 0.223354236855} H9 24 1
1 {} {0.186036246892 0.582643693461 0.127543284574} H10 25 1
1 {} {0.116456088943 0.579746050957 0.319223155539} H11 26 1
1 {} {0.376702078195 0.554473759012 0.284092552913} H12 27 1
1 {} {0.373038283011 0.591889936235 0.439330660507} H13 28 1
1 {} {0.483015032572 0.454277455168 0.397514899819} H14 29 1
1 {} {0.448941642 0.411472231824 0.256597895599} H15 30 1
1 {} {0.353120263642 0.36404068687 0.475447719023} H16 31 1
1 {} {0.424403368709 0.386933769034 0.541471872098} H17 32 1
1 {} {0.325937383742 0.474317133775 0.581007900045} H18 33 1
1 {} {0.372826853825 0.487189497641 0.633309706323} H19 34 1
1 {} {0.465230380101 0.573233998284 0.317519071275} H20 35 1
1 {} {0.408845207738 0.592765390948 0.320275937952} H21 36 1
6 {} {0.655213077896 0.645292722433 0.467944158315} C4 37 1
14 {} {0.612556986938 0.580214593101 0.439051997539} Si6 38 1
14 {} {0.638273781059 0.729777548635 0.421819554673} Si7 39 1
8 {} {0.583424499167 0.592511176028 0.342190744569} O5 40 1
8 {} {0.629504165919 0.503307475617 0.445196990398} O6 41 1
6 {} {0.57065210878 0.577788845442 0.531242372022} C5 42 1
6 {} {0.585544106168 0.775479227986 0.465487478594} C6 43 1
8 {} {0.629689350936 0.718844332541 0.311736288795} O7 44 1
8 {} {0.68048376003 0.784975353153 0.430120077869} O8 45 1
14 {} {0.627535923878 0.42206347682 0.413864450006} Si8 46 1
7 {} {0.579941789671 0.376515060917 0.437504066464} N4 47 1
14 {} {0.55803355947 0.324170330598 0.343893543325} Si9 48 1
14 {} {0.555692575454 0.36693797798 0.541682217498} Si10 49 1
7 {} {0.590428181899 0.385419835668 0.625756778331} N5 50 1
7 {} {0.593718346822 0.259785794717 0.306620895259} N6 51 1
1 {} {0.647181600068 0.649376579744 0.539460139079} H22 52 1
1 {} {0.692020307991 0.645330967973 0.46938866132} H23 53 1
1 {} {0.595280827575 0.623002900713 0.30030263653} H24 54 1
1 {} {0.578178197182 0.605342392482 0.5959244708} H25 55 1
1 {} {0.564598773754 0.527747005347 0.546432191128} H26 56 1
1 {} {0.536694563569 0.603013099708 0.497959372798} H27 57 1
1 {} {0.583251926167 0.826452408827 0.436405110569} H28 58 1
1 {} {0.585839145188 0.783303733575 0.538744936767} H29 59 1
1 {} {0.552771203072 0.752538378591 0.450221221057} H30 60 1
1 {} {0.63365726168 0.755266008425 0.268732780804} H31 61 1
1 {} {0.680424671364 0.812225058674 0.485142082095} H32 62 1
1 {} {0.635330469369 0.416439113716 0.319803645442} H33 63 1
1 {} {0.665238007847 0.39753630853 0.470344679109} H34 64 1
1 {} {0.517525552198 0.290969165467 0.378606537319} H35 65 1
1 {} {0.550576222332 0.365684541065 0.267983879554} H36 66 1
1 {} {0.518786558625 0.418280533695 0.557467836182} H37 67 1
1 {} {0.537118870558 0.298870298229 0.552236975319} H38 68 1
1 {} {0.59592386498 0.436047835838 0.64494652458} H39 69 1
1 {} {0.619846975403 0.358253832473 0.643679114649} H40 70 1
1 {} {0.617474093504 0.271661634622 0.262209604137} H41 71 1
1 {} {0.602248998234 0.221363734181 0.346205083175} 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
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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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@data
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