iterations/neb0_image03_iter45.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 {} {0.207958151285 0.52824690442 0.313996941331} C1 1 1
14 {} {0.261693077069 0.490893351614 0.272416993911} Si1 2 1
14 {} {0.161319625219 0.536556185967 0.233040337131} Si2 3 1
8 {} {0.273901348452 0.522536144258 0.173534153402} O1 4 1
8 {} {0.301964260433 0.51149865334 0.342595796264} O2 5 1
6 {} {0.259608250105 0.397800005577 0.265887142338} C2 6 1
6 {} {0.129525142955 0.457075867654 0.21535153691} C3 7 1
8 {} {0.185755128168 0.56262051609 0.138837254283} O3 8 1
8 {} {0.12614311563 0.597534890017 0.261168525404} O4 9 1
14 {} {0.353314221938 0.540750013171 0.349014405117} Si3 10 1
7 {} {0.38790463967 0.477636057376 0.390425047934} N1 11 1
14 {} {0.441788203596 0.475296516431 0.347478541802} Si4 12 1
14 {} {0.367602177301 0.423179273478 0.47305611036} Si5 13 1
7 {} {0.338209321442 0.460704029441 0.55846524518} N2 14 1
7 {} {0.462571081092 0.555741756972 0.351873205975} N3 15 1
1 {} {0.196283160233 0.49971552425 0.372445933261} H1 16 1
1 {} {0.215929835713 0.57914050504 0.337742891213} H2 17 1
1 {} {0.248894690302 0.544442379988 0.143321553119} H3 18 1
1 {} {0.254380919708 0.374434865515 0.33136542566} H4 19 1
1 {} {0.29127092303 0.378577981074 0.239168886476} H5 20 1
1 {} {0.232845704887 0.381066681634 0.220971694201} H6 21 1
1 {} {0.103059957178 0.463618106869 0.165233441811} H7 22 1
1 {} {0.113855018649 0.439628188748 0.277590013664} H8 23 1
1 {} {0.151764544703 0.417001189403 0.191886741107} H9 24 1
1 {} {0.167014997204 0.585751390086 0.0961079591051} H10 25 1
1 {} {0.0975981661504 0.585056551795 0.286438674184} H11 26 1
1 {} {0.369765467387 0.560842615846 0.259581186391} H12 27 1
1 {} {0.352040511653 0.599279337329 0.410006017756} H13 28 1
1 {} {0.466325660136 0.423822126669 0.400745447203} H14 29 1
1 {} {0.444091775164 0.45725911111 0.251364416914} H15 30 1
1 {} {0.336229656295 0.374143147324 0.432436418724} H16 31 1
1 {} {0.407124089959 0.388859188794 0.511861006612} H17 32 1
1 {} {0.30668693087 0.477390035452 0.547038482135} H18 33 1
1 {} {0.354104671395 0.491769202464 0.602086188985} H19 34 1
1 {} {0.487155173139 0.56972096677 0.308901057165} H20 35 1
1 {} {0.467697814783 0.578107557071 0.411805670428} H21 36 1
6 {} {0.652900774082 0.638098184906 0.49830141718} C4 37 1
14 {} {0.613525989475 0.574244948507 0.451366329751} Si6 38 1
14 {} {0.650297679382 0.724557708614 0.453342533128} Si7 39 1
8 {} {0.609488105345 0.582615683141 0.341715689143} O5 40 1
8 {} {0.633505084368 0.499573655654 0.474980166224} O6 41 1
6 {} {0.557071719495 0.580097599345 0.502753332694} C5 42 1
6 {} {0.602530100498 0.774917001599 0.498159016853} C6 43 1
8 {} {0.646889090921 0.713195718356 0.342815902722} O7 44 1
8 {} {0.697704366281 0.766276820218 0.469324101147} O8 45 1
14 {} {0.643294465113 0.421411820337 0.447547943862} Si8 46 1
7 {} {0.597934077205 0.36909044017 0.46529226042} N4 47 1
14 {} {0.578375090719 0.319784982024 0.376833514768} Si9 48 1
14 {} {0.572790521928 0.365353107036 0.570910503134} Si10 49 1
7 {} {0.608791589835 0.384596754593 0.658271794586} N5 50 1
7 {} {0.612723367174 0.257141457955 0.338340288951} N6 51 1
1 {} {0.648521654927 0.639268702543 0.571318193997} H22 52 1
1 {} {0.687025141793 0.619816886572 0.48581687922} H23 53 1
1 {} {0.622688216899 0.62417732108 0.318887484899} H24 54 1
1 {} {0.556645740928 0.571082955192 0.575100008345} H25 55 1
1 {} {0.536320121109 0.541628236321 0.470888575997} H26 56 1
1 {} {0.541819589956 0.629219553729 0.489852206643} H27 57 1
1 {} {0.601626861519 0.8253457226 0.468684063103} H28 58 1
1 {} {0.604522068896 0.780539332913 0.571175547087} H29 59 1
1 {} {0.570376609288 0.750862242573 0.48326581937} H30 60 1
1 {} {0.653906203327 0.751017451107 0.30458212482} H31 61 1
1 {} {0.697939046359 0.801119629132 0.513953583847} H32 62 1
1 {} {0.654632169807 0.416306293344 0.35045639529} H33 63 1
1 {} {0.68255641949 0.401035384112 0.502239044911} H34 64 1
1 {} {0.536421611689 0.288379717799 0.40963782448} H35 65 1
1 {} {0.570004429581 0.362899014533 0.297285338813} H36 66 1
1 {} {0.535592302911 0.414531244063 0.578903528103} H37 67 1
1 {} {0.556242192689 0.29555351536 0.583673422417} H38 68 1
1 {} {0.614645837919 0.432979230791 0.673223345533} H39 69 1
1 {} {0.635276651229 0.355722183634 0.671956531863} H40 70 1
1 {} {0.637409229475 0.268263319971 0.294278970196} H41 71 1
1 {} {0.622306393293 0.218902124175 0.379434022632} 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}}}
@end
@data
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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end