./neb0_image01.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_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 {} {0.358221965171 0.546533282829 0.414008008092} C1 1 1
14 {} {0.334847813846 0.520137105853 0.524699777257} Si1 2 1
14 {} {0.419915183976 0.557330274869 0.409772864373} Si2 3 1
8 {} {0.347939724186 0.576851465229 0.600552244463} O1 4 1
8 {} {0.279735339369 0.518738521817 0.51738483518} O2 5 1
6 {} {0.353543697235 0.434866268336 0.55941445309} C2 6 1
6 {} {0.451061757857 0.477054103017 0.395202072694} C3 7 1
8 {} {0.432827639023 0.591885986862 0.508890374953} O3 8 1
8 {} {0.433174202861 0.608934287452 0.327121351158} O4 9 1
14 {} {0.229460070136 0.52302714775 0.558713698098} Si3 10 1
7 {} {0.209804944442 0.444784644614 0.592963706581} N1 11 1
14 {} {0.187424124643 0.436482535857 0.700557602185} Si4 12 1
14 {} {0.210301173539 0.376995018601 0.517991653372} Si5 13 1
7 {} {0.204230206118 0.398115098912 0.407496375517} N2 14 1
7 {} {0.136974804509 0.475567447164 0.720697911334} N3 15 1
1 {} {0.348228129402 0.510763428567 0.36173786662} H1 16 1
1 {} {0.34262971694 0.594848167998 0.396850871279} H2 17 1
1 {} {0.377892401946 0.595029355732 0.591244020881} H3 18 1
1 {} {0.344915263387 0.396259728599 0.510078375479} H4 19 1
1 {} {0.337861057899 0.420897646625 0.623070864989} H5 20 1
1 {} {0.389879699489 0.433562687144 0.569473313174} H6 21 1
1 {} {0.487195322972 0.486391417084 0.392275429244} H7 22 1
1 {} {0.441542071957 0.452645615519 0.332240085541} H8 23 1
1 {} {0.444803947392 0.44156120679 0.449759035969} H9 24 1
1 {} {0.463468764495 0.607125636403 0.515128397641} H10 25 1
1 {} {0.465176355099 0.61219262889 0.315912856696} H11 26 1
1 {} {0.227689753568 0.567090341698 0.63911978392} H12 27 1
1 {} {0.200417659261 0.550962768977 0.487198581488} H13 28 1
1 {} {0.18068145257 0.363403360666 0.714793010326} H14 29 1
1 {} {0.218971323761 0.465636555017 0.766559509072} H15 30 1
1 {} {0.253561513231 0.340392450158 0.523868724877} H16 31 1
1 {} {0.172652098645 0.332490646879 0.544695248893} H17 32 1
1 {} {0.231260747445 0.412812253186 0.371547259701} H18 33 1
1 {} {0.176259315911 0.42164197086 0.385437825201} H19 34 1
1 {} {0.136161328443 0.525180344368 0.735743463854} H20 35 1
1 {} {0.108889589546 0.461678153145 0.687420736524} H21 36 1
6 {} {0.632587978163 0.646010938771 0.348983732066} C4 37 1
14 {} {0.589487746694 0.583454050938 0.386295797676} Si6 38 1
14 {} {0.626967095798 0.734465143857 0.385534292888} Si7 39 1
8 {} {0.539109761638 0.618757571196 0.380388875904} O5 40 1
8 {} {0.590411774467 0.51894643337 0.319344516097} O6 41 1
6 {} {0.600483396599 0.551722179112 0.501335905167} C5 42 1
6 {} {0.645209566652 0.751508568111 0.502661332114} C6 43 1
8 {} {0.572126978709 0.749307030033 0.374155520873} O7 44 1
8 {} {0.654667808727 0.783890891093 0.315596082717} O8 45 1
14 {} {0.58404301452 0.458598330244 0.246252090632} Si8 46 1
7 {} {0.596421175075 0.380528063355 0.289221972844} N4 47 1
14 {} {0.55305426543 0.324324651235 0.312846232883} Si9 48 1
14 {} {0.651233357002 0.355389688513 0.314476998568} Si10 49 1
7 {} {0.692158222139 0.401488747959 0.263475193571} N5 50 1
7 {} {0.528985729423 0.28106506248 0.225672732554} N6 51 1
1 {} {0.665981409268 0.627585052046 0.367682640293} H22 52 1
1 {} {0.63181410214 0.646834362979 0.275330522245} H23 53 1
1 {} {0.541147044433 0.667804359433 0.375812314542} H24 54 1
1 {} {0.632599536203 0.525158685376 0.504243632849} H25 55 1
1 {} {0.574376784152 0.516204995305 0.521713412118} H26 56 1
1 {} {0.601359935431 0.592319696699 0.550813520698} H27 57 1
1 {} {0.639969461797 0.804276526798 0.520868551048} H28 58 1
1 {} {0.680795052441 0.740076100078 0.512030895437} H29 59 1
1 {} {0.626221633571 0.720956748552 0.550397552336} H30 60 1
1 {} {0.561793376264 0.795195902577 0.371064560649} H31 61 1
1 {} {0.672710116663 0.819462998742 0.340576379903} H32 62 1
1 {} {0.536341673243 0.456629382024 0.217533064337} H33 63 1
1 {} {0.613159170487 0.474790267019 0.168653099265} H34 64 1
1 {} {0.572901124438 0.273435317129 0.373834449713} H35 65 1
1 {} {0.516158931833 0.361903646999 0.356065929316} H36 66 1
1 {} {0.660368384726 0.361439229823 0.412177633793} H37 67 1
1 {} {0.654975075465 0.283919886581 0.286504741669} H38 68 1
1 {} {0.705436016991 0.442282756179 0.293639888249} H39 69 1
1 {} {0.695090115627 0.404446143915 0.19612335801} H40 70 1
1 {} {0.506710044677 0.304309735508 0.184881660566} H41 71 1
1 {} {0.546465294762 0.245577536178 0.191740442765} H42 72 1
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@Columns Bond
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