iterations/neb0_image04_iter73.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image04
@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 {} {0.848370806589 0.307272098224 0.0630821692982} Si1 1 0.0 1
14 {} {0.848587477542 0.385273140934 0.444873323749} Si2 2 0.0 1
14 {} {0.0983746218088 0.307105385064 0.193184847515} Si3 3 0.0 1
14 {} {0.0982452839064 0.38332815812 0.318075617071} Si4 4 0.0 1
14 {} {0.855958158456 0.540958783742 0.436734192061} Si5 5 0.0 1
14 {} {0.103586263788 0.537387432212 0.307504220703} Si6 6 0.0 1
14 {} {0.850055363819 0.458797604411 0.0644825473448} Si7 7 0.0 1
14 {} {0.845263987301 0.229290153876 0.442155835305} Si8 8 0.0 1
14 {} {0.099464573059 0.458362324282 0.19264774654} Si9 9 0.0 1
14 {} {0.09515836791 0.228561978029 0.31403361451} Si10 10 0.0 1
8 {} {0.354052719403 0.593661872347 0.52004405446} O1 11 0.0 1
14 {} {0.335565211154 0.658051886081 0.52089810287} Si11 12 0.0 1
8 {} {0.110689128047 0.589725724353 0.211885315782} O2 13 0.0 1
1 {} {0.0110685068969 0.593547404598 0.151395853396} H1 14 0.0 1
8 {} {0.334137675637 0.178046081988 0.54120908123} O3 15 0.0 1
1 {} {0.933298927257 0.174678148541 0.601524478431} H2 16 0.0 1
8 {} {0.083901927053 0.17690507692 0.216026207493} O4 17 0.0 1
1 {} {0.182854424179 0.173265979991 0.155895902499} H3 18 0.0 1
14 {} {0.848932650358 0.307732167919 0.564580140953} Si12 19 0.0 1
14 {} {0.849321705253 0.383804681111 0.938953097119} Si13 20 0.0 1
14 {} {0.0989932152889 0.30823821431 0.693666639495} Si14 21 0.0 1
14 {} {0.0992932596176 0.386381359963 0.812316686667} Si15 22 0.0 1
14 {} {0.850983030342 0.537932616962 0.94899281748} Si16 23 0.0 1
14 {} {0.102059772073 0.541552410179 0.824491561224} Si17 24 0.0 1
14 {} {0.849932221646 0.464021206836 0.562810520601} Si18 25 0.0 1
14 {} {0.845180863639 0.228524319394 0.942595051145} Si19 26 0.0 1
14 {} {0.0988961338327 0.465298057877 0.693704906417} Si20 27 0.0 1
14 {} {0.0952953951757 0.229414902138 0.81477562665} Si21 28 0.0 1
8 {} {0.363011406038 0.588861284688 0.0477448471056} O5 29 0.0 1
1 {} {0.262218886692 0.593903006553 0.106506521598} H4 30 0.0 1
8 {} {0.123897712196 0.598795439398 0.752551369186} O6 31 0.0 1
1 {} {0.025643018381 0.622324907299 0.737258954313} H5 32 0.0 1
8 {} {0.334011138815 0.176870339678 0.0410493258341} O7 33 0.0 1
1 {} {0.932987772958 0.173355174479 0.101111723431} H6 34 0.0 1
8 {} {0.0841924892892 0.178561226412 0.71454838562} O8 35 0.0 1
1 {} {0.183595699786 0.174940986831 0.654615301451} H7 36 0.0 1
14 {} {0.348354305963 0.307033281216 0.0631075283714} Si22 37 0.0 1
14 {} {0.348841897961 0.385292904968 0.444178073517} Si23 38 0.0 1
14 {} {0.59832757006 0.30723506824 0.193214119143} Si24 39 0.0 1
14 {} {0.599203536677 0.383537230415 0.317870591182} Si25 40 0.0 1
14 {} {0.354006393501 0.539769893166 0.433987301795} Si26 41 0.0 1
14 {} {0.606006404325 0.538299907146 0.308981356869} Si27 42 0.0 1
14 {} {0.350825444051 0.458050211312 0.0668737467773} Si28 43 0.0 1
14 {} {0.345226284427 0.229254401748 0.44196894887} Si29 44 0.0 1
14 {} {0.601752232954 0.458935854795 0.193638129867} Si30 45 0.0 1
14 {} {0.595259950324 0.228638770346 0.314021498316} Si31 46 0.0 1
8 {} {0.854093239637 0.593535911825 0.527448152528} O9 47 0.0 1
1 {} {0.937442427949 0.622621478022 0.517266928144} H8 48 0.0 1
8 {} {0.614490852043 0.590012352511 0.211960092477} O10 49 0.0 1
1 {} {0.513188035826 0.594064824871 0.152965802821} H9 50 0.0 1
8 {} {0.834055458364 0.178079568658 0.541393367822} O11 51 0.0 1
1 {} {0.433408390161 0.174489264121 0.601229159787} H10 52 0.0 1
8 {} {0.584184795156 0.176978119597 0.216006227903} O12 53 0.0 1
1 {} {0.683071817733 0.173400918841 0.155790116181} H11 54 0.0 1
14 {} {0.348642882366 0.30773752211 0.564225645159} Si32 55 0.0 1
14 {} {0.349156430891 0.383612512405 0.939355680694} Si33 56 0.0 1
14 {} {0.598649595188 0.307910876318 0.693357468115} Si34 57 0.0 1
14 {} {0.599223799074 0.385792117756 0.81250868367} Si35 58 0.0 1
14 {} {0.350687853016 0.536797411737 0.951901662721} Si36 59 0.0 1
14 {} {0.598161249118 0.54014980356 0.823718096564} Si37 60 0.0 1
14 {} {0.348979843297 0.463912186604 0.563335009945} Si38 61 0.0 1
14 {} {0.345137600442 0.228394261853 0.942698741983} Si39 62 0.0 1
14 {} {0.599693851079 0.464330648318 0.692779915499} Si40 63 0.0 1
14 {} {0.595089335478 0.229229000617 0.814778780183} Si41 64 0.0 1
8 {} {0.861719137457 0.590121996337 0.0448406392712} O13 65 0.0 1
1 {} {0.7616228346 0.594294054909 0.104844874315} H12 66 0.0 1
8 {} {0.592787754295 0.595406104783 0.742424199505} O14 67 0.0 1
14 {} {0.605008604384 0.659821529289 0.738807001081} Si42 68 0.0 1
8 {} {0.834086806783 0.176971930796 0.040910514312} O15 69 0.0 1
1 {} {0.432982383899 0.173342397737 0.101211785303} H13 70 0.0 1
8 {} {0.584139138073 0.178313507887 0.714738526515} O16 71 0.0 1
1 {} {0.683482220338 0.174820291514 0.654706810869} H14 72 0.0 1
7 {} {0.4717684942 0.685738070931 0.627032228023} N 73 0.0 1
1 {} {0.432088631127 0.746901908698 0.656349881755} H16 74 0.0 1
9 {} {0.805496367983 0.674692640196 0.718891556669} F4 75 0.0 1
9 {} {0.36591589453 0.678813816609 0.3845993652} F5 76 0.0 1
9 {} {0.556846336834 0.679954615879 0.873738990607} F3 77 0.0 1
9 {} {0.13142191517 0.668921475661 0.547579026753} F1 78 0.0 1
9 {} {0.418569132672 0.784173969705 0.672642183541} F2 79 0.0 1
9 {} {0.585865671352 0.740318159177 0.522446408727} 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
{a b c A B G} {0 0 0} {7.6631 25.3262 10.83726 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{7.6631 0 0} {0 25.3262 0} {0 0 10.83726}} {{0.130495491381 0 0} {0 0.0394848022996 0} {0 0 0.0922742464424}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
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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