iterations/neb0_image08_iter20.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image08
@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 {} {0.849344520672 0.307844941871 0.0625648251368} Si1 1 0.0 1
14 {} {0.849945789206 0.385295344831 0.444421011404} Si2 2 0.0 1
14 {} {0.0992662698342 0.307562232645 0.192484358428} Si3 3 0.0 1
14 {} {0.0993767076006 0.383577823078 0.317534076514} Si4 4 0.0 1
14 {} {0.859768403139 0.542722164366 0.438443488302} Si5 5 0.0 1
14 {} {0.102909008428 0.537687474227 0.305445598661} Si6 6 0.0 1
14 {} {0.847173094427 0.459084917804 0.0665178963876} Si7 7 0.0 1
14 {} {0.845684048491 0.229907203587 0.442219474316} Si8 8 0.0 1
14 {} {0.0992932081385 0.458663464884 0.192168403931} Si9 9 0.0 1
14 {} {0.0954211696444 0.229137004775 0.313689593522} Si10 10 0.0 1
8 {} {0.343897616274 0.593700354412 0.521249687305} O1 11 0.0 1
14 {} {0.345974415594 0.660950258656 0.518580939173} Si11 12 0.0 1
8 {} {0.112925539669 0.589473305162 0.20920034742} O2 13 0.0 1
1 {} {0.0130998720136 0.594140511863 0.149580926998} H1 14 0.0 1
8 {} {0.334612358028 0.178041073736 0.540434018771} O3 15 0.0 1
1 {} {0.933542572931 0.175253152903 0.601099966173} H2 16 0.0 1
8 {} {0.0843214221453 0.177393087426 0.215952861055} O4 17 0.0 1
1 {} {0.18333380184 0.173870204744 0.155824630947} H3 18 0.0 1
14 {} {0.849886258489 0.308158484283 0.565018350509} Si12 19 0.0 1
14 {} {0.849341643177 0.384575201044 0.939082244598} Si13 20 0.0 1
14 {} {0.0995600364694 0.309374689356 0.694546115258} Si14 21 0.0 1
14 {} {0.100456714544 0.38787122943 0.8129906718} Si15 22 0.0 1
14 {} {0.851467015328 0.537366969429 0.950379391632} Si16 23 0.0 1
14 {} {0.102767421333 0.542513761695 0.822054101244} Si17 24 0.0 1
14 {} {0.851063372562 0.464385288861 0.560293363694} Si18 25 0.0 1
14 {} {0.84568018592 0.229154074909 0.942566539116} Si19 26 0.0 1
14 {} {0.100762084206 0.465907172274 0.690321442563} Si20 27 0.0 1
14 {} {0.095843666667 0.230317263421 0.81491827586} Si21 28 0.0 1
8 {} {0.363270144941 0.589383740885 0.0465219667238} O5 29 0.0 1
1 {} {0.263192415022 0.593985992031 0.106702083797} H4 30 0.0 1
8 {} {0.112323850484 0.602900479099 0.779387172174} O6 31 0.0 1
1 {} {0.0932569857518 0.626403804216 0.706790161381} H5 32 0.0 1
8 {} {0.334587970574 0.177657946304 0.0410551164335} O7 33 0.0 1
1 {} {0.933614035333 0.174050095717 0.101062716082} H6 34 0.0 1
8 {} {0.0847537149361 0.179734346551 0.713985886488} O8 35 0.0 1
1 {} {0.184280933361 0.17594242586 0.654202056186} H7 36 0.0 1
14 {} {0.349367214358 0.307866369421 0.0627054502346} Si22 37 0.0 1
14 {} {0.349964861524 0.384736184832 0.44343458584} Si23 38 0.0 1
14 {} {0.599411778789 0.308075396981 0.19244774657} Si24 39 0.0 1
14 {} {0.600481517993 0.384105631082 0.317906057115} Si25 40 0.0 1
14 {} {0.350983673482 0.540706828405 0.434655860002} Si26 41 0.0 1
14 {} {0.607065621893 0.541281444815 0.311857934305} Si27 42 0.0 1
14 {} {0.353649302247 0.458930759991 0.0686149561151} Si28 43 0.0 1
14 {} {0.345329421548 0.229561407376 0.442064283846} Si29 44 0.0 1
14 {} {0.601906374997 0.461026816924 0.199139037773} Si30 45 0.0 1
14 {} {0.595597006952 0.229587424707 0.313933750355} Si31 46 0.0 1
8 {} {0.86823120985 0.591799463251 0.537043095199} O9 47 0.0 1
1 {} {0.950876308315 0.621408666969 0.531556812324} H8 48 0.0 1
8 {} {0.615789219815 0.591212495362 0.210389143084} O10 49 0.0 1
1 {} {0.515026789745 0.5951665006 0.15086814834} H9 50 0.0 1
8 {} {0.834375677684 0.178500847759 0.540870414506} O11 51 0.0 1
1 {} {0.433619891691 0.174706031883 0.600727472552} H10 52 0.0 1
8 {} {0.584779466673 0.177931524483 0.215917118128} O12 53 0.0 1
1 {} {0.683743227125 0.174327204915 0.155758883984} H11 54 0.0 1
14 {} {0.348881051049 0.307799364705 0.564808369011} Si32 55 0.0 1
14 {} {0.351131636562 0.38471329119 0.939716685056} Si33 56 0.0 1
14 {} {0.599289624321 0.308593110734 0.693459790021} Si34 57 0.0 1
14 {} {0.600129460606 0.386697601956 0.81209057481} Si35 58 0.0 1
14 {} {0.353211332161 0.537079999868 0.952665698559} Si36 59 0.0 1
14 {} {0.600714074947 0.540811454368 0.820813619915} Si37 60 0.0 1
14 {} {0.351417745682 0.463354397214 0.561177574547} Si38 61 0.0 1
14 {} {0.345830504363 0.229170676068 0.942717777966} Si39 62 0.0 1
14 {} {0.60136920564 0.464886007444 0.690985078412} Si40 63 0.0 1
14 {} {0.595659866616 0.229905189833 0.814666067835} Si41 64 0.0 1
8 {} {0.861846472325 0.590018865522 0.0435653696295} O13 65 0.0 1
1 {} {0.76341128196 0.594153726619 0.105199045694} H12 66 0.0 1
8 {} {0.595226998725 0.596090595568 0.742875012471} O14 67 0.0 1
14 {} {0.597649888502 0.661293935508 0.744641079995} Si42 68 0.0 1
8 {} {0.834625469296 0.177645786458 0.040914094554} O15 69 0.0 1
1 {} {0.433613449931 0.174173599664 0.101189229123} H13 70 0.0 1
8 {} {0.584501104379 0.179086428837 0.714388210075} O16 71 0.0 1
1 {} {0.683847717449 0.175595625038 0.65435165345} H14 72 0.0 1
7 {} {0.446167080399 0.687557618256 0.647649824682} N 73 0.0 1
1 {} {0.442389357212 0.750642181895 0.648071600928} H16 74 0.0 1
9 {} {0.794241514223 0.679797995699 0.720531919716} F4 75 0.0 1
9 {} {0.274606521611 0.680176718942 0.385665339299} F5 76 0.0 1
9 {} {0.543159238579 0.680498018216 0.879734344126} F3 77 0.0 1
9 {} {0.136069189727 0.66462572098 0.581551807676} F1 78 0.0 1
9 {} {0.435239946604 0.789224405834 0.661667410214} F2 79 0.0 1
9 {} {0.565616123374 0.675923498814 0.469973667219} 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
@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
@data
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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