./iterations/neb0_image01_iter6.sci output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
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 {} {0.202494501254 0.529195475868 0.305677545539} C1 1 1
14 {} {0.256418832325 0.492195344903 0.263838511148} Si1 2 1
14 {} {0.155810918623 0.537675169428 0.224648761435} Si2 3 1
8 {} {0.269052984329 0.525380780204 0.166062338387} O1 4 1
8 {} {0.296435712352 0.512437359 0.334805232767} O2 5 1
6 {} {0.254476583524 0.399033267429 0.256813039813} C2 6 1
6 {} {0.124274363957 0.457979416809 0.206923372235} C3 7 1
8 {} {0.180316655213 0.563467430778 0.130376347644} O3 8 1
8 {} {0.120470091398 0.598831038907 0.251590877077} O4 9 1
14 {} {0.347906517221 0.54143300894 0.33985983051} Si3 10 1
7 {} {0.382665788481 0.478499535387 0.38152010284} N1 11 1
14 {} {0.437101194917 0.476924766847 0.340700358175} Si4 12 1
14 {} {0.362277022951 0.424272117925 0.464307312864} Si5 13 1
7 {} {0.333143343612 0.462102422679 0.549728906716} N2 14 1
7 {} {0.459071848638 0.55664695403 0.346860745362} N3 15 1
1 {} {0.190899965181 0.500575146594 0.364133968068} H1 16 1
1 {} {0.210345089218 0.580012943973 0.32984017962} H2 17 1
1 {} {0.24350663366 0.545414502521 0.135311250159} H3 18 1
1 {} {0.24932559552 0.376048356809 0.322659844593} H4 19 1
1 {} {0.286201624907 0.37999750375 0.23004301111} H5 20 1
1 {} {0.227708416725 0.381917158655 0.212134106764} H6 21 1
1 {} {0.0977558922167 0.464148255083 0.156868313802} H7 22 1
1 {} {0.108741241331 0.440211437766 0.269108255675} H8 23 1
1 {} {0.146686940185 0.418162466368 0.183300271138} H9 24 1
1 {} {0.161832437248 0.586594518067 0.0871899655335} H10 25 1
1 {} {0.092092013154 0.58647281071 0.277651970318} H11 26 1
1 {} {0.364287571633 0.561364184651 0.250033858831} H12 27 1
1 {} {0.346769444277 0.600225044811 0.400935424195} H13 28 1
1 {} {0.461086777573 0.424528458604 0.393265560828} H14 29 1
1 {} {0.439190864788 0.459622375472 0.243916334865} H15 30 1
1 {} {0.330783273994 0.375131330659 0.424065434683} H16 31 1
1 {} {0.40172963439 0.390044880272 0.503625835936} H17 32 1
1 {} {0.301519348899 0.478583089059 0.53880367162} H18 33 1
1 {} {0.349140197213 0.492484065952 0.593730873188} H19 34 1
1 {} {0.48191269977 0.571595214799 0.30089374444} H20 35 1
1 {} {0.464910368478 0.578825786558 0.406812607418} H21 36 1
6 {} {0.657681087593 0.636627272065 0.507007012294} C4 37 1
14 {} {0.61818318123 0.57282939997 0.459105522076} Si6 38 1
14 {} {0.655341782915 0.723286086084 0.46215339731} Si7 39 1
8 {} {0.615938766121 0.581058009381 0.349454938165} O5 40 1
8 {} {0.637910199144 0.498035194245 0.483408917462} O6 41 1
6 {} {0.561079364691 0.578929837305 0.5081822218} C5 42 1
6 {} {0.60774640568 0.773755256959 0.50688918607} C6 43 1
8 {} {0.651053799585 0.7125190802 0.351684790096} O7 44 1
8 {} {0.702905942957 0.764655234078 0.477830662401} O8 45 1
14 {} {0.648511384282 0.420195820903 0.455502465888} Si8 46 1
7 {} {0.603158533479 0.36798998104 0.473634333479} N4 47 1
14 {} {0.583591401997 0.318778917562 0.385118266717} Si9 48 1
14 {} {0.578513902687 0.36468070707 0.580044766283} Si10 49 1
7 {} {0.613697875602 0.383441514994 0.667075228391} N5 50 1
7 {} {0.618653323131 0.25608457219 0.347830720156} N6 51 1
1 {} {0.653555382118 0.638178820268 0.580111523347} H22 52 1
1 {} {0.691741929301 0.617856701255 0.494575700492} H23 53 1
1 {} {0.62822471022 0.623449303647 0.327625841436} H24 54 1
1 {} {0.561243497647 0.568979871457 0.580290687227} H25 55 1
1 {} {0.539005736641 0.541997930758 0.476376010426} H26 56 1
1 {} {0.546656667343 0.628890465931 0.497319040163} H27 57 1
1 {} {0.606989352804 0.824163629411 0.477498968775} H28 58 1
1 {} {0.609800829293 0.779255062803 0.579836110998} H29 59 1
1 {} {0.575674156939 0.749567664323 0.491688765666} H30 60 1
1 {} {0.659059454858 0.749927558925 0.313735811592} H31 61 1
1 {} {0.703290463883 0.799681880656 0.522447470343} H32 62 1
1 {} {0.660048556445 0.415112813943 0.358743299489} H33 63 1
1 {} {0.687695449425 0.39978407524 0.510298502354} H34 64 1
1 {} {0.541846779152 0.28677847349 0.417958294063} H35 65 1
1 {} {0.575451160242 0.361637345468 0.305502635957} H36 66 1
1 {} {0.541302561912 0.414068612403 0.58629364803} H37 67 1
1 {} {0.561296767857 0.295244412756 0.59180382672} H38 68 1
1 {} {0.620288210606 0.432034570643 0.681993911206} H39 69 1
1 {} {0.640731093259 0.354333811048 0.68016066771} H40 70 1
1 {} {0.643269484811 0.267148388116 0.303542484749} H41 71 1
1 {} {0.628196271729 0.218311059294 0.389044729778} 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}}}
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@data
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@end
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key 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
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@data
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Color string {{#65d9f0}}
Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end