iterations/neb0_image06_iter16.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image06
@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 {} {0.84893781508 0.307551104565 0.0629190008664} Si1 1 0.0 1
14 {} {0.84950270554 0.385243120017 0.444448983764} Si2 2 0.0 1
14 {} {0.0988208979513 0.307333283075 0.192486333829} Si3 3 0.0 1
14 {} {0.098992135684 0.383402192473 0.31769209359} Si4 4 0.0 1
14 {} {0.858347272929 0.541949549222 0.437100460652} Si5 5 0.0 1
14 {} {0.102784109798 0.537493409169 0.30620043846} Si6 6 0.0 1
14 {} {0.847418301042 0.458880332167 0.0664071011948} Si7 7 0.0 1
14 {} {0.845277279181 0.229662388589 0.44200179295} Si8 8 0.0 1
14 {} {0.0992956555985 0.458463320552 0.19203610429} Si9 9 0.0 1
14 {} {0.0951189685238 0.228910174075 0.314019175947} Si10 10 0.0 1
8 {} {0.346819918105 0.592429028254 0.522515052997} O1 11 0.0 1
14 {} {0.331801698413 0.657993584418 0.521494613906} Si11 12 0.0 1
8 {} {0.112470789259 0.589668760006 0.210499587667} O2 13 0.0 1
1 {} {0.0126057767048 0.593814450985 0.15004673527} H1 14 0.0 1
8 {} {0.334266324349 0.177946976447 0.540747550734} O3 15 0.0 1
1 {} {0.933308639443 0.175077949313 0.601332765485} H2 16 0.0 1
8 {} {0.0840060565591 0.177187000809 0.215966593538} O4 17 0.0 1
1 {} {0.183033412088 0.173683472235 0.155837550645} H3 18 0.0 1
14 {} {0.849332324567 0.307972990859 0.564948203492} Si12 19 0.0 1
14 {} {0.849280724332 0.38422607857 0.939047954556} Si13 20 0.0 1
14 {} {0.0990770659998 0.308860473355 0.694077702951} Si14 21 0.0 1
14 {} {0.100083435612 0.387227241886 0.812705509889} Si15 22 0.0 1
14 {} {0.850431170741 0.537187742621 0.949117987431} Si16 23 0.0 1
14 {} {0.100402916606 0.540795409258 0.82497229495} Si17 24 0.0 1
14 {} {0.850894829483 0.464138934414 0.561443108104} Si18 25 0.0 1
14 {} {0.845314358996 0.228890378721 0.942467101373} Si19 26 0.0 1
14 {} {0.1001281937 0.465188497823 0.690582598269} Si20 27 0.0 1
14 {} {0.095424802514 0.229967436662 0.815061134323} Si21 28 0.0 1
8 {} {0.363062813292 0.589212666856 0.0463793446509} O5 29 0.0 1
1 {} {0.262602761988 0.593736652917 0.106366666551} H4 30 0.0 1
8 {} {0.121070766508 0.600763776146 0.771383126586} O6 31 0.0 1
1 {} {0.0665629592178 0.627104967832 0.712670059158} H5 32 0.0 1
8 {} {0.33418401874 0.177338747389 0.041086131551} O7 33 0.0 1
1 {} {0.933256230918 0.173836585473 0.101159965473} H6 34 0.0 1
8 {} {0.0843830443356 0.179253895523 0.714228216298} O8 35 0.0 1
1 {} {0.183870714836 0.17559913237 0.654365920209} H7 36 0.0 1
14 {} {0.348940777708 0.307556415645 0.063033258428} Si22 37 0.0 1
14 {} {0.349611661731 0.384728330239 0.443628702166} Si23 38 0.0 1
14 {} {0.598990569802 0.307708298787 0.192425925622} Si24 39 0.0 1
14 {} {0.599959917405 0.383820575776 0.317878334303} Si25 40 0.0 1
14 {} {0.35178775731 0.539221368479 0.433071330526} Si26 41 0.0 1
14 {} {0.606726106654 0.540212342803 0.310917582004} Si27 42 0.0 1
14 {} {0.352544842344 0.458697930699 0.068040255127} Si28 43 0.0 1
14 {} {0.345109022548 0.22936213051 0.441831745004} Si29 44 0.0 1
14 {} {0.601100517361 0.460233331006 0.197433462112} Si30 45 0.0 1
14 {} {0.595237312107 0.229213813295 0.314110513993} Si31 46 0.0 1
8 {} {0.860404196779 0.593105549437 0.532460883076} O9 47 0.0 1
1 {} {0.948590037667 0.621226066069 0.528179832214} H8 48 0.0 1
8 {} {0.61530741155 0.590708755967 0.210411512125} O10 49 0.0 1
1 {} {0.514120308116 0.594507957562 0.150477087565} H9 50 0.0 1
8 {} {0.83407904129 0.178331784548 0.54113810069} O11 51 0.0 1
1 {} {0.433330202735 0.174623384218 0.601017576423} H10 52 0.0 1
8 {} {0.584387527704 0.177548592683 0.21588173555} O12 53 0.0 1
1 {} {0.683367825526 0.17399750182 0.155715343936} H11 54 0.0 1
14 {} {0.34861404564 0.307650578701 0.564878447853} Si32 55 0.0 1
14 {} {0.350413931247 0.384301695769 0.939553460704} Si33 56 0.0 1
14 {} {0.598926239078 0.308277085262 0.693240101066} Si34 57 0.0 1
14 {} {0.599753538934 0.38632529255 0.812196386887} Si35 58 0.0 1
14 {} {0.351501236019 0.536941061813 0.950989068713} Si36 59 0.0 1
14 {} {0.59937124366 0.540311845878 0.823242160053} Si37 60 0.0 1
14 {} {0.350757978276 0.463113311119 0.562422216129} Si38 61 0.0 1
14 {} {0.345366240667 0.228899000452 0.942620125099} Si39 62 0.0 1
14 {} {0.600917901821 0.46465204298 0.690944026814} Si40 63 0.0 1
14 {} {0.595277016283 0.229637723149 0.814954577429} Si41 64 0.0 1
8 {} {0.862609741779 0.589819523149 0.0436763759635} O13 65 0.0 1
1 {} {0.76297839946 0.593800908963 0.104930417743} H12 66 0.0 1
8 {} {0.592453566947 0.595490156283 0.742463504923} O14 67 0.0 1
14 {} {0.603685879029 0.659860639346 0.743890609913} Si42 68 0.0 1
8 {} {0.834278231532 0.177345436483 0.0409716642538} O15 69 0.0 1
1 {} {0.433249679097 0.173885588475 0.101205520915} H13 70 0.0 1
8 {} {0.584172995879 0.178780514742 0.714525888682} O16 71 0.0 1
1 {} {0.683539703072 0.175363495406 0.654476514551} H14 72 0.0 1
7 {} {0.461880123846 0.686114717522 0.634045811341} N 73 0.0 1
1 {} {0.440930861276 0.749000028507 0.649342916092} H16 74 0.0 1
9 {} {0.800073471257 0.678477937537 0.720083335078} F4 75 0.0 1
9 {} {0.316788685757 0.678840792428 0.384445899025} F5 76 0.0 1
9 {} {0.545934096089 0.680993705512 0.877009049758} F3 77 0.0 1
9 {} {0.131583343972 0.666736308681 0.572111575932} F1 78 0.0 1
9 {} {0.433971345947 0.786591294303 0.662542759659} F2 79 0.0 1
9 {} {0.571247255835 0.710427794194 0.50002077882} F6 80 0.0 1
@end
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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}}}
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@data
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
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@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
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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