iterations/neb0_image01_iter66.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#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
Spin double 0.0
WyckoffPosition int -1
@end
@data
14 {} {0.847966007669 0.306735188248 0.0634305362927} Si1 1 0.0 1
14 {} {0.847996547489 0.385088620152 0.444785412607} Si2 2 0.0 1
14 {} {0.0977780880104 0.306750903155 0.193309542801} Si3 3 0.0 1
14 {} {0.0978538752115 0.383014904686 0.318128840471} Si4 4 0.0 1
14 {} {0.853474184946 0.540654129861 0.435066972016} Si5 5 0.0 1
14 {} {0.102956457517 0.537082162531 0.308670525053} Si6 6 0.0 1
14 {} {0.849917968684 0.458163462171 0.0647416430294} Si7 7 0.0 1
14 {} {0.844396478948 0.228885182139 0.441994225305} Si8 8 0.0 1
14 {} {0.0990247019287 0.458180225047 0.193101718477} Si9 9 0.0 1
14 {} {0.0944179951398 0.228226915984 0.314251388536} Si10 10 0.0 1
8 {} {0.362166276324 0.59307325357 0.517962466861} O1 11 0.0 1
14 {} {0.34475084467 0.657000442998 0.521161308473} Si11 12 0.0 1
8 {} {0.111221479563 0.589562304072 0.213093572266} O2 13 0.0 1
1 {} {0.01153611798 0.593125977584 0.152751768258} H1 14 0.0 1
8 {} {0.333656622628 0.177689173017 0.541560226991} O3 15 0.0 1
1 {} {0.932856348067 0.174503014913 0.601873507919} H2 16 0.0 1
8 {} {0.0834344164908 0.176580012585 0.216009374429} O4 17 0.0 1
1 {} {0.182415587255 0.173111276704 0.15581458815} H3 18 0.0 1
14 {} {0.847927471346 0.307362260651 0.564262832638} Si12 19 0.0 1
14 {} {0.849188748674 0.383156461715 0.939040494037} Si13 20 0.0 1
14 {} {0.0980823865185 0.307485251761 0.693143797572} Si14 21 0.0 1
14 {} {0.0989699417188 0.385361502263 0.81210405716} Si15 22 0.0 1
14 {} {0.850140814556 0.536909980104 0.948969183577} Si16 23 0.0 1
14 {} {0.0988602542518 0.540650983213 0.822743355967} Si17 24 0.0 1
14 {} {0.849667142439 0.463863945563 0.563150689959} Si18 25 0.0 1
14 {} {0.844354880566 0.228143404652 0.942673112781} Si19 26 0.0 1
14 {} {0.0986463723516 0.464082150374 0.693301312535} Si20 27 0.0 1
14 {} {0.0943822510529 0.228907851093 0.81493059733} Si21 28 0.0 1
8 {} {0.360993885243 0.588617502866 0.0462628778291} O5 29 0.0 1
1 {} {0.261364631687 0.593231591376 0.106198369083} H4 30 0.0 1
8 {} {0.111140775985 0.596406556021 0.742691954425} O6 31 0.0 1
1 {} {0.0142548482533 0.621381448203 0.740884935802} H5 32 0.0 1
8 {} {0.33339525974 0.176449877867 0.0410494381454} O7 33 0.0 1
1 {} {0.932513114021 0.173168521913 0.101304279269} H6 34 0.0 1
8 {} {0.0836318850975 0.177883176057 0.714947210902} O8 35 0.0 1
1 {} {0.182967205266 0.174537868073 0.654856364382} H7 36 0.0 1
14 {} {0.347739296061 0.306639883251 0.0635192923223} Si22 37 0.0 1
14 {} {0.348316209754 0.384900718311 0.44435960929} Si23 38 0.0 1
14 {} {0.597854197175 0.306653705958 0.193126002063} Si24 39 0.0 1
14 {} {0.598452304568 0.382954181743 0.317701305137} Si25 40 0.0 1
14 {} {0.355252109749 0.538841557906 0.432846222607} Si26 41 0.0 1
14 {} {0.605504384532 0.536880922347 0.307219916982} Si27 42 0.0 1
14 {} {0.348714607905 0.45783089669 0.06582133477} Si28 43 0.0 1
14 {} {0.34454178343 0.228830456435 0.441939579528} Si29 44 0.0 1
14 {} {0.600170106329 0.457995199467 0.192039990175} Si30 45 0.0 1
14 {} {0.5944753623 0.228151069441 0.314086791094} Si31 46 0.0 1
8 {} {0.842940446221 0.59565963927 0.51765483997} O9 47 0.0 1
1 {} {0.939631981937 0.621006240605 0.517595502301} H8 48 0.0 1
8 {} {0.613655074519 0.588949506654 0.210854847314} O10 49 0.0 1
1 {} {0.512430838172 0.592947118698 0.151825663187} H9 50 0.0 1
8 {} {0.833553935258 0.177778277476 0.54171961959} O11 51 0.0 1
1 {} {0.432890967879 0.174396799158 0.601746929622} H10 52 0.0 1
8 {} {0.5835519555 0.176461940244 0.215956588855} O12 53 0.0 1
1 {} {0.682489743959 0.173046755721 0.15571364119} H11 54 0.0 1
14 {} {0.348055770182 0.307286396738 0.564173700078} Si32 55 0.0 1
14 {} {0.348475481455 0.383046629603 0.93931113992} Si33 56 0.0 1
14 {} {0.597974587896 0.307403015218 0.693260736583} Si34 57 0.0 1
14 {} {0.598808977303 0.385140858331 0.812730452677} Si35 58 0.0 1
14 {} {0.347754977234 0.536490721211 0.95032844813} Si36 59 0.0 1
14 {} {0.59731891135 0.538648191184 0.824947083724} Si37 60 0.0 1
14 {} {0.349023335577 0.463283922312 0.563879264681} Si38 61 0.0 1
14 {} {0.34422311496 0.228083843947 0.942784843187} Si39 62 0.0 1
14 {} {0.599530891872 0.463453729717 0.692779922478} Si40 63 0.0 1
14 {} {0.594280557727 0.228876935739 0.815052510215} Si41 64 0.0 1
8 {} {0.861835393364 0.589382538604 0.0442897033461} O13 65 0.0 1
1 {} {0.761810268956 0.593324171684 0.104571987238} H12 66 0.0 1
8 {} {0.591822977966 0.59370663714 0.743072909257} O14 67 0.0 1
14 {} {0.603255190539 0.657733895341 0.741464735287} Si42 68 0.0 1
8 {} {0.83359279032 0.176533092088 0.0410117984062} O15 69 0.0 1
1 {} {0.432388019873 0.173042607925 0.101258762918} H13 70 0.0 1
8 {} {0.583574121607 0.177875932951 0.715025921135} O16 71 0.0 1
1 {} {0.682923738868 0.174590281977 0.654915176179} H14 72 0.0 1
7 {} {0.467559201 0.683750693806 0.634559372094} N 73 0.0 1
1 {} {0.457094809539 0.724657106189 0.640552473795} H16 74 0.0 1
9 {} {0.806583932881 0.67206113188 0.720944767262} F4 75 0.0 1
9 {} {0.39147423517 0.68027914798 0.388351524825} F5 76 0.0 1
9 {} {0.562101281464 0.680859607015 0.87542548163} F3 77 0.0 1
9 {} {0.139275448051 0.670236030788 0.535941331158} F1 78 0.0 1
9 {} {0.425154801609 0.793573070913 0.664934562336} F2 79 0.0 1
9 {} {0.57968271356 0.796161779872 0.562732535908} 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
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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