iterations/neb0_image09_iter67.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image09
@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 {} {0.849708029831 0.307886167824 0.0626702732881} Si1 1 0.0 1
14 {} {0.850151830945 0.385239140653 0.444537931369} Si2 2 0.0 1
14 {} {0.0996510213624 0.30760293053 0.192795311403} Si3 3 0.0 1
14 {} {0.100024104315 0.383585775342 0.318264790456} Si4 4 0.0 1
14 {} {0.861524408079 0.542386586492 0.439345420308} Si5 5 0.0 1
14 {} {0.105025932535 0.537976088379 0.304729472758} Si6 6 0.0 1
14 {} {0.849496887275 0.458861567203 0.0656837534138} Si7 7 0.0 1
14 {} {0.845884879145 0.229878686229 0.442305358947} Si8 8 0.0 1
14 {} {0.100121244418 0.458668393583 0.193025769103} Si9 9 0.0 1
14 {} {0.0957050430651 0.229126396274 0.313724115939} Si10 10 0.0 1
8 {} {0.341427284448 0.592336776966 0.52426888267} O1 11 0.0 1
14 {} {0.353854566056 0.659558004219 0.517330117091} Si11 12 0.0 1
8 {} {0.112728368582 0.589628330815 0.208338229198} O2 13 0.0 1
1 {} {0.0120567844919 0.594175265445 0.148992791802} H1 14 0.0 1
8 {} {0.334867957623 0.178370807908 0.540525243083} O3 15 0.0 1
1 {} {0.933806768424 0.175213411737 0.601048919558} H2 16 0.0 1
8 {} {0.0846356893013 0.177409872931 0.215948941375} O4 17 0.0 1
1 {} {0.183629740758 0.173830811934 0.155824087583} H3 18 0.0 1
14 {} {0.850097978289 0.308119270036 0.565190577653} Si12 19 0.0 1
14 {} {0.850184414312 0.384432107929 0.938313158417} Si13 20 0.0 1
14 {} {0.100108478166 0.309556470815 0.694432123514} Si14 21 0.0 1
14 {} {0.100812842755 0.388269459932 0.812230230051} Si15 22 0.0 1
14 {} {0.851922099039 0.537788138967 0.95121836973} Si16 23 0.0 1
14 {} {0.103436900174 0.543595240596 0.820938907039} Si17 24 0.0 1
14 {} {0.851207497221 0.464299020544 0.5608049292} Si18 25 0.0 1
14 {} {0.84606327511 0.229205193388 0.942599291681} Si19 26 0.0 1
14 {} {0.101350129508 0.466955381399 0.690717317132} Si20 27 0.0 1
14 {} {0.0963223478968 0.230444293707 0.814893502678} Si21 28 0.0 1
8 {} {0.363942607071 0.589201854673 0.0471715955402} O5 29 0.0 1
1 {} {0.26333070861 0.594238652543 0.106777687967} H4 30 0.0 1
8 {} {0.111211794984 0.604508310208 0.778876565431} O6 31 0.0 1
1 {} {0.114102931588 0.625482302438 0.700338780998} H5 32 0.0 1
8 {} {0.334853404271 0.177684772435 0.0411012096141} O7 33 0.0 1
1 {} {0.933898534623 0.173990896291 0.100951409303} H6 34 0.0 1
8 {} {0.0849605253127 0.179873944265 0.713958299857} O8 35 0.0 1
1 {} {0.184524315707 0.175998273031 0.654242368195} H7 36 0.0 1
14 {} {0.349511777296 0.307838550927 0.062723088283} Si22 37 0.0 1
14 {} {0.350067682672 0.385439585541 0.444318156256} Si23 38 0.0 1
14 {} {0.599535148755 0.308052635565 0.192705552889} Si24 39 0.0 1
14 {} {0.600235535702 0.384021776958 0.318510927318} Si25 40 0.0 1
14 {} {0.354142219035 0.541374631238 0.435303543866} Si26 41 0.0 1
14 {} {0.609487763706 0.541116748911 0.310103533356} Si27 42 0.0 1
14 {} {0.35331755823 0.458645428464 0.0684235482478} Si28 43 0.0 1
14 {} {0.345596373909 0.229868585961 0.442120359423} Si29 44 0.0 1
14 {} {0.603372529841 0.460467396518 0.197483122044} Si30 45 0.0 1
14 {} {0.595788766833 0.229538662614 0.313877600331} Si31 46 0.0 1
8 {} {0.875361356049 0.590596852215 0.53888199904} O9 47 0.0 1
1 {} {0.947137676288 0.622740860977 0.528785712197} H8 48 0.0 1
8 {} {0.617416267742 0.591139497068 0.209426770352} O10 49 0.0 1
1 {} {0.514664111838 0.595663435993 0.152020012148} H9 50 0.0 1
8 {} {0.834679935801 0.17840982361 0.540787646548} O11 51 0.0 1
1 {} {0.434047351847 0.174802818599 0.600562324229} H10 52 0.0 1
8 {} {0.585011376779 0.177890899152 0.21585992435} O12 53 0.0 1
1 {} {0.683998190007 0.1743029123 0.155712401343} H11 54 0.0 1
14 {} {0.349214808046 0.308225051295 0.56446014501} Si32 55 0.0 1
14 {} {0.350574927364 0.384589905924 0.939450806069} Si33 56 0.0 1
14 {} {0.599248143042 0.308716088321 0.693533583231} Si34 57 0.0 1
14 {} {0.599943847626 0.386863703421 0.812235997798} Si35 58 0.0 1
14 {} {0.353484647996 0.536951055367 0.95378213538} Si36 59 0.0 1
14 {} {0.600102508353 0.541661719988 0.819356563243} Si37 60 0.0 1
14 {} {0.351360484314 0.464304788345 0.560680936739} Si38 61 0.0 1
14 {} {0.346239244085 0.229177796524 0.942764680022} Si39 62 0.0 1
14 {} {0.600915517043 0.465135154572 0.69108994804} Si40 63 0.0 1
14 {} {0.595990513866 0.229934286846 0.814599914906} Si41 64 0.0 1
8 {} {0.861141633345 0.590084326634 0.0446964257253} O13 65 0.0 1
1 {} {0.761674227761 0.594762180977 0.105906032412} H12 66 0.0 1
8 {} {0.592043542926 0.597237607576 0.744968348014} O14 67 0.0 1
14 {} {0.587120533885 0.663046626559 0.746129574375} Si42 68 0.0 1
8 {} {0.834884975262 0.177677574964 0.0408714392342} O15 69 0.0 1
1 {} {0.433879996525 0.174140314017 0.10121928946} H13 70 0.0 1
8 {} {0.584898889295 0.179092565312 0.714402920993} O16 71 0.0 1
1 {} {0.68421224657 0.175486733119 0.654386189703} H14 72 0.0 1
7 {} {0.439433457085 0.688704057764 0.648161693085} N 73 0.0 1
1 {} {0.433238150429 0.754166848771 0.656194489058} H16 74 0.0 1
9 {} {0.782101005368 0.681639329799 0.717874523484} F4 75 0.0 1
9 {} {0.265140349767 0.683802945142 0.394024829902} F5 76 0.0 1
9 {} {0.547805186083 0.678603199198 0.88657406006} F3 77 0.0 1
9 {} {0.139850231763 0.660754738927 0.58443205908} F1 78 0.0 1
9 {} {0.437090525133 0.7927691747 0.659215440385} F2 79 0.0 1
9 {} {0.554450120565 0.659616819145 0.451517416723} 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
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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