iterations/neb0_image01_iter36.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 {} {0.84783028562 0.306661337085 0.0634352546943} Si1 1 0.0 1
14 {} {0.848043221532 0.385032298929 0.444737982542} Si2 2 0.0 1
14 {} {0.0976907541266 0.306686843496 0.193192663923} Si3 3 0.0 1
14 {} {0.0979738410029 0.382921027775 0.318094321904} Si4 4 0.0 1
14 {} {0.853433342004 0.540658198674 0.434806940765} Si5 5 0.0 1
14 {} {0.103415670442 0.537175265808 0.308918882949} Si6 6 0.0 1
14 {} {0.849319105163 0.45800974063 0.0649229975635} Si7 7 0.0 1
14 {} {0.844259013909 0.228855890668 0.441949840741} Si8 8 0.0 1
14 {} {0.0991507797119 0.458182503258 0.193105373428} Si9 9 0.0 1
14 {} {0.0942846891562 0.228207756236 0.31424941826} Si10 10 0.0 1
8 {} {0.364023074233 0.593383675874 0.517976348173} O1 11 0.0 1
14 {} {0.345526579993 0.657280497007 0.521098295281} Si11 12 0.0 1
8 {} {0.111446834869 0.58953548954 0.212956307787} O2 13 0.0 1
1 {} {0.0116862680574 0.593059532702 0.152613012663} H1 14 0.0 1
8 {} {0.333409714009 0.177636127111 0.541587188886} O3 15 0.0 1
1 {} {0.932658615241 0.174518223554 0.601968178445} H2 16 0.0 1
8 {} {0.0832192685079 0.17655462115 0.216021233161} O4 17 0.0 1
1 {} {0.182238557535 0.173093867885 0.15585100523} H3 18 0.0 1
14 {} {0.847735774742 0.307308453291 0.564252655526} Si12 19 0.0 1
14 {} {0.849067781199 0.383023646775 0.938962657722} Si13 20 0.0 1
14 {} {0.0978301548477 0.307381095681 0.693083269289} Si14 21 0.0 1
14 {} {0.0989330350597 0.385288398308 0.812095234556} Si15 22 0.0 1
14 {} {0.84943179018 0.536821520044 0.948674264403} Si16 23 0.0 1
14 {} {0.0984018225661 0.540548241286 0.822634289879} Si17 24 0.0 1
14 {} {0.84974255701 0.463892885592 0.563023256928} Si18 25 0.0 1
14 {} {0.844204207987 0.228108975122 0.942715379417} Si19 26 0.0 1
14 {} {0.0986427863865 0.464113968998 0.69333490927} Si20 27 0.0 1
14 {} {0.0942178249417 0.228868588802 0.815012843566} Si21 28 0.0 1
8 {} {0.360953428955 0.588581305726 0.0460911331385} O5 29 0.0 1
1 {} {0.261295003845 0.593138397444 0.106043679827} H4 30 0.0 1
8 {} {0.112220846694 0.59652248034 0.74202850431} O6 31 0.0 1
1 {} {0.0163046291674 0.621394160939 0.740126106386} H5 32 0.0 1
8 {} {0.333175403938 0.176435426096 0.0410962566471} O7 33 0.0 1
1 {} {0.932333421718 0.173157337983 0.101388766113} H6 34 0.0 1
8 {} {0.0834117430662 0.177862591911 0.714967950625} O8 35 0.0 1
1 {} {0.182757433173 0.174532541945 0.654873714916} H7 36 0.0 1
14 {} {0.347628861235 0.306613250536 0.0634510442368} Si22 37 0.0 1
14 {} {0.348366865368 0.384883544189 0.444424678161} Si23 38 0.0 1
14 {} {0.597737521021 0.306553830814 0.192983953036} Si24 39 0.0 1
14 {} {0.598445041237 0.382762691428 0.317781440965} Si25 40 0.0 1
14 {} {0.355637242978 0.539076552657 0.43314200302} Si26 41 0.0 1
14 {} {0.60515914416 0.536918823097 0.307366434633} Si27 42 0.0 1
14 {} {0.348729673448 0.457869769968 0.0655535785057} Si28 43 0.0 1
14 {} {0.344413217156 0.228766499763 0.441904275761} Si29 44 0.0 1
14 {} {0.599601922543 0.457930069182 0.192439163125} Si30 45 0.0 1
14 {} {0.594349659573 0.2280963355 0.314042125647} Si31 46 0.0 1
8 {} {0.842736823748 0.595767227987 0.517385339644} O9 47 0.0 1
1 {} {0.939871158313 0.620849660269 0.518338802133} H8 48 0.0 1
8 {} {0.613597939889 0.588804721138 0.210505153031} O10 49 0.0 1
1 {} {0.512434901498 0.592828464765 0.151393858529} H9 50 0.0 1
8 {} {0.833364152995 0.177783440097 0.541785378226} O11 51 0.0 1
1 {} {0.432625900798 0.174364116796 0.60181007414} H10 52 0.0 1
8 {} {0.583393300891 0.176408320097 0.215908852493} O12 53 0.0 1
1 {} {0.682327236236 0.173001373325 0.155644458318} H11 54 0.0 1
14 {} {0.347906521123 0.307209713635 0.5642565203} Si32 55 0.0 1
14 {} {0.348457079045 0.383017937627 0.939222299014} Si33 56 0.0 1
14 {} {0.597836942965 0.307396605409 0.693274237618} Si34 57 0.0 1
14 {} {0.598744755943 0.385222508947 0.812625257897} Si35 58 0.0 1
14 {} {0.347166572846 0.536534374671 0.949928159446} Si36 59 0.0 1
14 {} {0.596597975559 0.538919478156 0.824567786943} Si37 60 0.0 1
14 {} {0.349085378807 0.463461538765 0.563810241592} Si38 61 0.0 1
14 {} {0.344061349556 0.228060848271 0.942802702203} Si39 62 0.0 1
14 {} {0.599598726929 0.463656922165 0.692739925995} Si40 63 0.0 1
14 {} {0.594120002725 0.228861193533 0.815145930992} Si41 64 0.0 1
8 {} {0.861969681574 0.589158386838 0.0444138399802} O13 65 0.0 1
1 {} {0.761963377432 0.593194004302 0.104718642508} H12 66 0.0 1
8 {} {0.591504748203 0.594035898549 0.742708607775} O14 67 0.0 1
14 {} {0.604215934522 0.658050875545 0.740946449567} Si42 68 0.0 1
8 {} {0.833419584381 0.176506593335 0.0410734208602} O15 69 0.0 1
1 {} {0.432214113044 0.173012668821 0.101271917295} H13 70 0.0 1
8 {} {0.583342407494 0.177885155731 0.715029228811} O16 71 0.0 1
1 {} {0.682702143085 0.174607627028 0.654913276281} H14 72 0.0 1
7 {} {0.46946205536 0.684085349546 0.63367441697} N 73 0.0 1
1 {} {0.458207211045 0.724883530651 0.640082333346} H16 74 0.0 1
9 {} {0.807991178298 0.672223566588 0.721516581732} F4 75 0.0 1
9 {} {0.391321694247 0.680052142476 0.387638738836} F5 76 0.0 1
9 {} {0.562026548707 0.681123828821 0.874827444707} F3 77 0.0 1
9 {} {0.140391040221 0.670696525127 0.537339048003} F1 78 0.0 1
9 {} {0.423129708941 0.793399907546 0.666570624042} F2 79 0.0 1
9 {} {0.577916112697 0.795465522336 0.56540295615} 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
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@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