./iterations/neb0_image02_iter43.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image02
@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 {} {0.848290608663 0.306930029147 0.0631878696078} Si1 1 0.0 1
14 {} {0.848618811815 0.385161010226 0.44497801386} Si2 2 0.0 1
14 {} {0.0981229910687 0.306879041483 0.193063102409} Si3 3 0.0 1
14 {} {0.0983699864393 0.383198350703 0.317762777038} Si4 4 0.0 1
14 {} {0.854668348414 0.54107084598 0.435890701679} Si5 5 0.0 1
14 {} {0.10289486351 0.537400450313 0.30803632726} Si6 6 0.0 1
14 {} {0.850436782541 0.458723427029 0.0644337048128} Si7 7 0.0 1
14 {} {0.844721658178 0.229123571981 0.442083634314} Si8 8 0.0 1
14 {} {0.0995824016989 0.458520097705 0.193236264476} Si9 9 0.0 1
14 {} {0.0946720475261 0.228395332687 0.314101154527} Si10 10 0.0 1
8 {} {0.357074784519 0.591886542388 0.51963245743} O1 11 0.0 1
14 {} {0.336561255095 0.655842980854 0.526343571989} Si11 12 0.0 1
8 {} {0.11145817825 0.589740924494 0.212504350764} O2 13 0.0 1
1 {} {0.0118189133762 0.59307757959 0.152075818096} H1 14 0.0 1
8 {} {0.333913523056 0.177755823902 0.541267614249} O3 15 0.0 1
1 {} {0.933029106625 0.174703536861 0.601734224605} H2 16 0.0 1
8 {} {0.0836496959641 0.17671343358 0.216033798877} O4 17 0.0 1
1 {} {0.18263316301 0.173298813296 0.155812562987} H3 18 0.0 1
14 {} {0.848536992144 0.307548538621 0.564441740001} Si12 19 0.0 1
14 {} {0.849105781782 0.383501196428 0.939171516838} Si13 20 0.0 1
14 {} {0.098676370485 0.307917349201 0.693565716984} Si14 21 0.0 1
14 {} {0.0993846485977 0.386108704987 0.812061225664} Si15 22 0.0 1
14 {} {0.850753757498 0.537400055003 0.948681036506} Si16 23 0.0 1
14 {} {0.100871694883 0.542009749923 0.822169995371} Si17 24 0.0 1
14 {} {0.850153086778 0.464080313541 0.563110933144} Si18 25 0.0 1
14 {} {0.844787966747 0.228345856445 0.942664666143} Si19 26 0.0 1
14 {} {0.0988772795146 0.464983320547 0.693301530335} Si20 27 0.0 1
14 {} {0.094878794872 0.229154890276 0.814960806926} Si21 28 0.0 1
8 {} {0.361985286109 0.588695793584 0.0463335674422} O5 29 0.0 1
1 {} {0.262242550206 0.59337923844 0.105982742168} H4 30 0.0 1
8 {} {0.124107334022 0.596843589264 0.748849406373} O6 31 0.0 1
1 {} {0.0201845836339 0.622107587513 0.738544784711} H5 32 0.0 1
8 {} {0.333758761433 0.176721921344 0.0410158116148} O7 33 0.0 1
1 {} {0.932800586303 0.173385396128 0.101265697238} H6 34 0.0 1
8 {} {0.0839351675787 0.178232220597 0.714767509163} O8 35 0.0 1
1 {} {0.183288504856 0.174846564369 0.654662278739} H7 36 0.0 1
14 {} {0.348088907473 0.306913398661 0.0632158165662} Si22 37 0.0 1
14 {} {0.348354747367 0.385299524385 0.444971230452} Si23 38 0.0 1
14 {} {0.598154614529 0.306838093087 0.192887186878} Si24 39 0.0 1
14 {} {0.598659324666 0.38311447141 0.317701616367} Si25 40 0.0 1
14 {} {0.354922540628 0.538528089472 0.431899500843} Si26 41 0.0 1
14 {} {0.606588821911 0.537602614072 0.307660083411} Si27 42 0.0 1
14 {} {0.349550850008 0.458240053859 0.0660262639602} Si28 43 0.0 1
14 {} {0.344773744783 0.229020361196 0.442014314359} Si29 44 0.0 1
14 {} {0.600785445745 0.458652116081 0.193094888241} Si30 45 0.0 1
14 {} {0.594748207138 0.2284481185 0.314061145628} Si31 46 0.0 1
8 {} {0.848290744703 0.594577785909 0.522263852605} O9 47 0.0 1
1 {} {0.941738449125 0.621247009696 0.518968097426} H8 48 0.0 1
8 {} {0.613746270845 0.589641845028 0.211549375115} O10 49 0.0 1
1 {} {0.51284560839 0.593304538302 0.15217342062} H9 50 0.0 1
8 {} {0.83376011582 0.177943810502 0.541529023548} O11 51 0.0 1
1 {} {0.433101858909 0.174480822266 0.601516989468} H10 52 0.0 1
8 {} {0.583845261121 0.17677416886 0.216010960953} O12 53 0.0 1
1 {} {0.682774244203 0.173376961121 0.155757901541} H11 54 0.0 1
14 {} {0.348493389085 0.307556003891 0.564168312207} Si32 55 0.0 1
14 {} {0.349079178841 0.383476663637 0.939517513714} Si33 56 0.0 1
14 {} {0.598445630749 0.307773422084 0.693521060733} Si34 57 0.0 1
14 {} {0.598931260221 0.385678038812 0.812126584778} Si35 58 0.0 1
14 {} {0.347726084584 0.536553630506 0.951258296845} Si36 59 0.0 1
14 {} {0.596914766163 0.538574920473 0.82543113559} Si37 60 0.0 1
14 {} {0.34878310027 0.463642611698 0.563790976168} Si38 61 0.0 1
14 {} {0.344803806244 0.228321225536 0.942750162476} Si39 62 0.0 1
14 {} {0.599478435416 0.463767008842 0.691882042555} Si40 63 0.0 1
14 {} {0.594792784788 0.229129399147 0.814885277656} Si41 64 0.0 1
8 {} {0.861309431349 0.589607045057 0.0443888171482} O13 65 0.0 1
1 {} {0.761889193209 0.593740950479 0.104921980342} H12 66 0.0 1
8 {} {0.594587547632 0.59320710136 0.744247172157} O14 67 0.0 1
14 {} {0.599706464949 0.657303920177 0.74303926009} Si42 68 0.0 1
8 {} {0.83387137642 0.176768101046 0.0409713263685} O15 69 0.0 1
1 {} {0.432704039354 0.173335170476 0.101275948253} H13 70 0.0 1
8 {} {0.583822563894 0.178141975552 0.714912926694} O16 71 0.0 1
1 {} {0.683146311886 0.174826467169 0.654768643136} H14 72 0.0 1
7 {} {0.458756517976 0.682322568136 0.639615645058} N 73 0.0 1
1 {} {0.453870455436 0.723938934651 0.640800219731} H16 74 0.0 1
9 {} {0.800005229056 0.673983122914 0.721371204513} F4 75 0.0 1
9 {} {0.374565794512 0.680697613794 0.392577946909} F5 76 0.0 1
9 {} {0.561565987075 0.680670561725 0.877215144083} F3 77 0.0 1
9 {} {0.130836894589 0.669001391801 0.541987749485} F1 78 0.0 1
9 {} {0.440874430104 0.792128423119 0.653940560171} F2 79 0.0 1
9 {} {0.573505921214 0.782600164019 0.537854897397} 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
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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