./neb0_image05_initial.sci output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
running
#MD System 2.0
@Title neb0_image05
@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 {} {0.365649289336 0.565791168308 0.412491701769} C1 1 1
14 {} {0.34236292362 0.539139587889 0.523182259057} Si1 2 1
14 {} {0.427296577109 0.576604288646 0.408074991412} Si2 3 1
8 {} {0.355509177704 0.595886064055 0.599189629555} O1 4 1
8 {} {0.287364930229 0.537255221295 0.51624245501} O2 5 1
6 {} {0.361302248973 0.453926194767 0.557860851261} C2 6 1
6 {} {0.458542963876 0.496418223286 0.39339968321} C3 7 1
8 {} {0.440240607032 0.611612971459 0.506934139527} O3 8 1
8 {} {0.44033314396 0.627963339433 0.324963213982} O4 9 1
14 {} {0.236981062201 0.541871625652 0.557461147446} Si3 10 1
7 {} {0.217268718916 0.463776681005 0.591608770347} N1 11 1
14 {} {0.194815538168 0.455492581983 0.699062774619} Si4 12 1
14 {} {0.217833039163 0.396078545701 0.51657652255} Si5 13 1
7 {} {0.211773726014 0.417503993544 0.40623250797} N2 14 1
7 {} {0.144389089476 0.494541354295 0.719132223535} N3 15 1
1 {} {0.355634369979 0.5300428358 0.360170305615} H1 16 1
1 {} {0.350017602473 0.614145268824 0.395477232154} H2 17 1
1 {} {0.385378161637 0.614319158571 0.589566237128} H3 18 1
1 {} {0.352584511339 0.415355707315 0.508538185133} H4 19 1
1 {} {0.345597160645 0.440136766272 0.621581379335} H5 20 1
1 {} {0.397643306695 0.452721110852 0.567843947827} H6 21 1
1 {} {0.494631431813 0.506011242943 0.390236736119} H7 22 1
1 {} {0.448954200913 0.472128649448 0.330392027307} H8 23 1
1 {} {0.452422103401 0.460836253053 0.447888284563} H9 24 1
1 {} {0.470988416088 0.626222725285 0.513164896729} H10 25 1
1 {} {0.472305624129 0.630819567572 0.313610902111} H11 26 1
1 {} {0.235232283519 0.586086033389 0.637718760596} H12 27 1
1 {} {0.208100089653 0.570022022482 0.485806316726} H13 28 1
1 {} {0.188099817554 0.382413247669 0.713340831689} H14 29 1
1 {} {0.226355861215 0.484694025583 0.765088512436} H15 30 1
1 {} {0.26114393149 0.359590998522 0.522389617049} H16 31 1
1 {} {0.180259780948 0.351394899295 0.543141173633} H17 32 1
1 {} {0.238766282231 0.431933974103 0.370054816142} H18 33 1
1 {} {0.18373448357 0.440667329093 0.38391712583} H19 34 1
1 {} {0.143608962261 0.544128172247 0.734232879056} H20 35 1
1 {} {0.116340199842 0.480800262706 0.685647717913} H21 36 1
6 {} {0.625168527309 0.626891305099 0.350516736892} C4 37 1
14 {} {0.582082653752 0.564372072489 0.387912436831} Si6 38 1
14 {} {0.619525701327 0.715365672051 0.386989576999} Si7 39 1
8 {} {0.531802214771 0.600009471441 0.382500130907} O5 40 1
8 {} {0.582851044436 0.499886166837 0.320815929919} O6 41 1
6 {} {0.593131255575 0.532415265966 0.502806175554} C5 42 1
6 {} {0.637674728185 0.732429121392 0.504212795904} C6 43 1
8 {} {0.564672624101 0.730204541427 0.375449316813} O7 44 1
8 {} {0.647382831432 0.764674217795 0.317181997343} O8 45 1
14 {} {0.576450067841 0.439484419154 0.247908495505} Si8 46 1
7 {} {0.588944791769 0.361424188461 0.290895744862} N4 47 1
14 {} {0.545330368608 0.305085258196 0.314320483179} Si9 48 1
14 {} {0.643489979938 0.336074299883 0.316124282567} Si10 49 1
7 {} {0.684595549245 0.38217068412 0.26503739194} N5 50 1
7 {} {0.521308533432 0.261911949052 0.227511541089} N6 51 1
1 {} {0.658585243234 0.608547808552 0.369296736278} H22 52 1
1 {} {0.62443421616 0.627680280582 0.276840727184} H23 53 1
1 {} {0.534043284508 0.649060509784 0.377555198808} H24 54 1
1 {} {0.625250784579 0.505844818114 0.505481556382} H25 55 1
1 {} {0.567042214796 0.496863748516 0.523132743946} H26 56 1
1 {} {0.594054335049 0.572927260001 0.552409565715} H27 57 1
1 {} {0.632415942014 0.785201924076 0.522390067342} H28 58 1
1 {} {0.673268130199 0.721033017176 0.51359092354} H29 59 1
1 {} {0.618698386946 0.701874926879 0.551971944307} H30 60 1
1 {} {0.554244741096 0.776068357109 0.372601559654} H31 61 1
1 {} {0.665208653388 0.800441399814 0.34228361425} H32 62 1
1 {} {0.528795744587 0.437600632439 0.219171927722} H33 63 1
1 {} {0.605656143382 0.455571412615 0.170388065946} H34 64 1
1 {} {0.565289673891 0.254418520546 0.375590089938} H35 65 1
1 {} {0.508586814757 0.343089957904 0.357641874734} H36 66 1
1 {} {0.652787362422 0.342125982286 0.413634532203} H37 67 1
1 {} {0.647275158935 0.264646147925 0.288069346349} H38 68 1
1 {} {0.697770542732 0.423064573284 0.295317797877} H39 69 1
1 {} {0.687540582275 0.385239324295 0.197664247011} H40 70 1
1 {} {0.499253759212 0.285331851802 0.18651321482} H41 71 1
1 {} {0.538848122379 0.226573071813 0.19360209557} H42 72 1
@end
@Columns Cell
Constraints string {a b c A B G}
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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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@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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