iterations/neb0_image03_iter31.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#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
Spin double 0.0
WyckoffPosition int -1
@end
@data
14 {} {0.848351164808 0.307133401271 0.0630047670534} Si1 1 0.0 1
14 {} {0.848717879993 0.385137782014 0.44455625038} Si2 2 0.0 1
14 {} {0.0983040090156 0.307015371554 0.192891647409} Si3 3 0.0 1
14 {} {0.0984877962949 0.383134175461 0.317907929303} Si4 4 0.0 1
14 {} {0.855791130593 0.541387821807 0.436530080654} Si5 5 0.0 1
14 {} {0.103879956903 0.537482177309 0.307699864115} Si6 6 0.0 1
14 {} {0.848733004672 0.458337826859 0.065558928483} Si7 7 0.0 1
14 {} {0.844931066306 0.229319207356 0.442126343562} Si8 8 0.0 1
14 {} {0.0994917590655 0.458321743983 0.192825635287} Si9 9 0.0 1
14 {} {0.0947996694241 0.228577066051 0.313973362568} Si10 10 0.0 1
8 {} {0.35852878586 0.593853521918 0.519507474476} O1 11 0.0 1
14 {} {0.331540855003 0.657812871463 0.528624975322} Si11 12 0.0 1
8 {} {0.111837658182 0.589569151008 0.211438220608} O2 13 0.0 1
1 {} {0.0120151396149 0.593538160099 0.151104214656} H1 14 0.0 1
8 {} {0.333899687434 0.177825893513 0.541179898982} O3 15 0.0 1
1 {} {0.93308074096 0.174758194688 0.601602003171} H2 16 0.0 1
8 {} {0.0836283133049 0.176915325157 0.215916576999} O4 17 0.0 1
1 {} {0.182719277613 0.173346238241 0.155849303036} H3 18 0.0 1
14 {} {0.848776819076 0.307681462156 0.564582232744} Si12 19 0.0 1
14 {} {0.84908409278 0.383628202028 0.938970681977} Si13 20 0.0 1
14 {} {0.0986711928097 0.308107267254 0.693781315977} Si14 21 0.0 1
14 {} {0.0994556089975 0.386207583139 0.812615731098} Si15 22 0.0 1
14 {} {0.848727167619 0.537225329322 0.949018798856} Si16 23 0.0 1
14 {} {0.0992369478512 0.541748132297 0.823136765157} Si17 24 0.0 1
14 {} {0.850096722272 0.464029495748 0.561876243787} Si18 25 0.0 1
14 {} {0.844989625736 0.228521418089 0.942646043429} Si19 26 0.0 1
14 {} {0.0990761772935 0.465069575841 0.692934901181} Si20 27 0.0 1
14 {} {0.0950205770928 0.229403731321 0.814901157324} Si21 28 0.0 1
8 {} {0.362420942794 0.588739003378 0.0465961351128} O5 29 0.0 1
1 {} {0.262229571296 0.593598853765 0.106158532967} H4 30 0.0 1
8 {} {0.128882643516 0.598760978306 0.753992405714} O6 31 0.0 1
1 {} {0.0342847610239 0.623780741052 0.730820025998} H5 32 0.0 1
8 {} {0.333735365586 0.176961024482 0.0411325060908} O7 33 0.0 1
1 {} {0.932897160125 0.17345164492 0.101231274563} H6 34 0.0 1
8 {} {0.0839300317037 0.178606424075 0.714471614439} O8 35 0.0 1
1 {} {0.183417801416 0.175030785179 0.654579135274} H7 36 0.0 1
14 {} {0.348366828583 0.307109727599 0.0630528778441} Si22 37 0.0 1
14 {} {0.34904400552 0.384942663103 0.444079295512} Si23 38 0.0 1
14 {} {0.598389779869 0.307144352942 0.192837433484} Si24 39 0.0 1
14 {} {0.599236246717 0.383177866247 0.317928121796} Si25 40 0.0 1
14 {} {0.354565210747 0.540691172185 0.434893819441} Si26 41 0.0 1
14 {} {0.605647997945 0.538575478012 0.309085556035} Si27 42 0.0 1
14 {} {0.350693882457 0.458297035057 0.0665977638159} Si28 43 0.0 1
14 {} {0.344914729745 0.229074997014 0.44197182814} Si29 44 0.0 1
14 {} {0.600529362568 0.458921454213 0.194804951647} Si30 45 0.0 1
14 {} {0.594964035903 0.228707162596 0.313956221197} Si31 46 0.0 1
8 {} {0.853000146725 0.594253894904 0.525964695743} O9 47 0.0 1
1 {} {0.944173132503 0.621512931452 0.522221354978} H8 48 0.0 1
8 {} {0.614307911063 0.589837928561 0.211009778821} O10 49 0.0 1
1 {} {0.513408235736 0.593902489428 0.151430472723} H9 50 0.0 1
8 {} {0.833770133812 0.178122290805 0.541484872188} O11 51 0.0 1
1 {} {0.433102516394 0.174431924013 0.601346407205} H10 52 0.0 1
8 {} {0.583928667082 0.177064615376 0.215850983365} O12 53 0.0 1
1 {} {0.682935813511 0.17348792274 0.155708076814} H11 54 0.0 1
14 {} {0.348428614849 0.307458740886 0.564479480713} Si32 55 0.0 1
14 {} {0.349567772047 0.383726428049 0.939472727008} Si33 56 0.0 1
14 {} {0.598565903495 0.307885315093 0.693424708624} Si34 57 0.0 1
14 {} {0.599257304332 0.385877891591 0.812278420236} Si35 58 0.0 1
14 {} {0.348571654348 0.536792962684 0.95058855072} Si36 59 0.0 1
14 {} {0.597057008248 0.540197991351 0.822775262303} Si37 60 0.0 1
14 {} {0.349645960343 0.463841954102 0.562577904589} Si38 61 0.0 1
14 {} {0.344931938046 0.228501349756 0.942759264169} Si39 62 0.0 1
14 {} {0.600104287436 0.464392441039 0.692465084038} Si40 63 0.0 1
14 {} {0.594909810148 0.229259933552 0.814895205395} Si41 64 0.0 1
8 {} {0.862029602457 0.589408301189 0.0445697432101} O13 65 0.0 1
1 {} {0.762336303015 0.593923029029 0.1049404336} H12 66 0.0 1
8 {} {0.594272084096 0.594840079793 0.74267122054} O14 67 0.0 1
14 {} {0.598645583686 0.659561661492 0.742846595625} Si42 68 0.0 1
8 {} {0.833885191794 0.17700125365 0.0410693718586} O15 69 0.0 1
1 {} {0.432825946848 0.173430599834 0.101219388333} H13 70 0.0 1
8 {} {0.583790251393 0.178375691801 0.714676430206} O16 71 0.0 1
1 {} {0.683216505431 0.174932633024 0.654669619301} H14 72 0.0 1
7 {} {0.453153909321 0.683449287812 0.641546574311} N 73 0.0 1
1 {} {0.448355801903 0.726417070924 0.644878847458} H16 74 0.0 1
9 {} {0.800813785046 0.674780003979 0.721312766485} F4 75 0.0 1
9 {} {0.362747389038 0.67883187963 0.391798664319} F5 76 0.0 1
9 {} {0.557808342432 0.680499174855 0.879080489737} F3 77 0.0 1
9 {} {0.125010757183 0.668367730944 0.55287665336} F1 78 0.0 1
9 {} {0.444405922876 0.784899939578 0.650309127898} F2 79 0.0 1
9 {} {0.573055303895 0.764507484237 0.52010131579} F6 80 0.0 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
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@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end