iterations/neb0_image07_iter57.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image07
@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 {} {0.849165100566 0.307516920641 0.0630338572433} Si1 1 0.0 1
14 {} {0.849724488225 0.385215398694 0.44476717285} Si2 2 0.0 1
14 {} {0.0992168599045 0.30736149261 0.192945205945} Si3 3 0.0 1
14 {} {0.0995183422236 0.383530661954 0.318011408551} Si4 4 0.0 1
14 {} {0.857515627362 0.540949138313 0.43755677992} Si5 5 0.0 1
14 {} {0.104325369857 0.538217581562 0.307839171538} Si6 6 0.0 1
14 {} {0.851346173866 0.458873013346 0.0653699226077} Si7 7 0.0 1
14 {} {0.845379915651 0.229664420135 0.442197115737} Si8 8 0.0 1
14 {} {0.100546526726 0.458973142587 0.194184207251} Si9 9 0.0 1
14 {} {0.0952554522673 0.228913935773 0.31394603852} Si10 10 0.0 1
8 {} {0.36851142928 0.59606707712 0.515323619182} O1 11 0.0 1
14 {} {0.343797299962 0.661288598558 0.517159198302} Si11 12 0.0 1
8 {} {0.111154121145 0.589782986592 0.210512547102} O2 13 0.0 1
1 {} {0.0113238830111 0.593178479628 0.15018456243} H1 14 0.0 1
8 {} {0.334591746583 0.178293326368 0.540760595395} O3 15 0.0 1
1 {} {0.933428417258 0.17511726415 0.601298854896} H2 16 0.0 1
8 {} {0.0842490075952 0.177168318907 0.216055998408} O4 17 0.0 1
1 {} {0.183128046184 0.173718868787 0.155791054493} H3 18 0.0 1
14 {} {0.849416748452 0.307912134581 0.56488101599} Si12 19 0.0 1
14 {} {0.850127206858 0.384100956739 0.939031116542} Si13 20 0.0 1
14 {} {0.0995598568731 0.309006648495 0.694127390817} Si14 21 0.0 1
14 {} {0.100235618654 0.387580533914 0.811996822257} Si15 22 0.0 1
14 {} {0.850193963093 0.537638952194 0.948960139158} Si16 23 0.0 1
14 {} {0.103081053765 0.542527363045 0.826703041203} Si17 24 0.0 1
14 {} {0.851061414765 0.463935664914 0.562667530609} Si18 25 0.0 1
14 {} {0.845401187364 0.228905913408 0.942623174638} Si19 26 0.0 1
14 {} {0.10019746575 0.466849330101 0.6931024105} Si20 27 0.0 1
14 {} {0.0956272237475 0.230014853673 0.814889094527} Si21 28 0.0 1
8 {} {0.364780233968 0.588715047326 0.0472880900979} O5 29 0.0 1
1 {} {0.263701563875 0.59399029614 0.105568718045} H4 30 0.0 1
8 {} {0.142836268205 0.601939238366 0.7688767801} O6 31 0.0 1
1 {} {0.0570492469476 0.620663065462 0.717046583149} H5 32 0.0 1
8 {} {0.334333896265 0.177288155777 0.0410127605623} O7 33 0.0 1
1 {} {0.933356281441 0.173829868774 0.101081760103} H6 34 0.0 1
8 {} {0.0845336956485 0.179241856732 0.714281888577} O8 35 0.0 1
1 {} {0.183931855279 0.175647784833 0.654348671981} H7 36 0.0 1
14 {} {0.349022246389 0.307496101867 0.0629314911795} Si22 37 0.0 1
14 {} {0.349177698107 0.38638587974 0.445081473301} Si23 38 0.0 1
14 {} {0.598921210653 0.30765946167 0.192950329574} Si24 39 0.0 1
14 {} {0.599519525999 0.38385367377 0.318365988758} Si25 40 0.0 1
14 {} {0.357571239294 0.541524304528 0.4327585228} Si26 41 0.0 1
14 {} {0.608937967956 0.538620453207 0.307921582378} Si27 42 0.0 1
14 {} {0.351556175319 0.458312948531 0.0678462671666} Si28 43 0.0 1
14 {} {0.345301112232 0.229735431053 0.442008678187} Si29 44 0.0 1
14 {} {0.602883225056 0.459281701631 0.194136262254} Si30 45 0.0 1
14 {} {0.595367329525 0.229182708917 0.313994354492} Si31 46 0.0 1
8 {} {0.862602328568 0.591884423734 0.533484745131} O9 47 0.0 1
1 {} {0.938971590072 0.622407606378 0.517676677522} H8 48 0.0 1
8 {} {0.614971769807 0.590868079137 0.212331069953} O10 49 0.0 1
1 {} {0.513541074225 0.594141261829 0.152978910272} H9 50 0.0 1
8 {} {0.834310044777 0.178255767413 0.541009136305} O11 51 0.0 1
1 {} {0.433686138877 0.17479671473 0.600919254749} H10 52 0.0 1
8 {} {0.584535955807 0.177505682425 0.2159118859} O12 53 0.0 1
1 {} {0.683452911928 0.174054428136 0.155676899553} H11 54 0.0 1
14 {} {0.348930378196 0.308411426875 0.564131564362} Si32 55 0.0 1
14 {} {0.349745567005 0.384140480734 0.939686392062} Si33 56 0.0 1
14 {} {0.598855904138 0.308256710557 0.693579747035} Si34 57 0.0 1
14 {} {0.599490119285 0.386256454196 0.812393723958} Si35 58 0.0 1
14 {} {0.350353504851 0.536309328051 0.952643498572} Si36 59 0.0 1
14 {} {0.597903280209 0.53946278149 0.824640368754} Si37 60 0.0 1
14 {} {0.349621099008 0.465312184238 0.562667486369} Si38 61 0.0 1
14 {} {0.345535592382 0.228883948997 0.942764438081} Si39 62 0.0 1
14 {} {0.599945229637 0.464521254665 0.691857012158} Si40 63 0.0 1
14 {} {0.59535617696 0.229579063651 0.814679095651} Si41 64 0.0 1
8 {} {0.860763559207 0.58988774979 0.0445675645505} O13 65 0.0 1
1 {} {0.761314360307 0.594352113608 0.104907649865} H12 66 0.0 1
8 {} {0.597627002901 0.595253088628 0.745337666421} O14 67 0.0 1
14 {} {0.596793158793 0.659678694657 0.744761485855} Si42 68 0.0 1
8 {} {0.834440739971 0.17730050531 0.040859764388} O15 69 0.0 1
1 {} {0.433264097066 0.173900798583 0.101250685837} H13 70 0.0 1
8 {} {0.584513262505 0.178645485021 0.714580052246} O16 71 0.0 1
1 {} {0.683752360731 0.17529243608 0.654420228091} H14 72 0.0 1
7 {} {0.445287186503 0.687959744726 0.647518102426} N 73 0.0 1
1 {} {0.433334874755 0.754536457187 0.659719124371} H16 74 0.0 1
9 {} {0.791615634448 0.679009943791 0.715796915059} F4 75 0.0 1
9 {} {0.29940547821 0.680406166858 0.378604684429} F5 76 0.0 1
9 {} {0.546614684117 0.680382198891 0.879363479186} F3 77 0.0 1
9 {} {0.13912818597 0.667237868024 0.566238160453} F1 78 0.0 1
9 {} {0.431083598881 0.792499301349 0.663449408535} F2 79 0.0 1
9 {} {0.565435541944 0.68737320936 0.490425172518} 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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@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