iterations/neb0_image09_iter4.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 {} {0.849602322302 0.308110469224 0.0622196193817} Si1 1 0.0 1
14 {} {0.850335666663 0.385400507706 0.444193777329} Si2 2 0.0 1
14 {} {0.0995360729318 0.307770867225 0.192303594733} Si3 3 0.0 1
14 {} {0.0998263249661 0.38366536263 0.317595839834} Si4 4 0.0 1
14 {} {0.860676476352 0.543299332949 0.440168398239} Si5 5 0.0 1
14 {} {0.102978402307 0.537762391238 0.304231177184} Si6 6 0.0 1
14 {} {0.846660062189 0.459290128434 0.0668051050187} Si7 7 0.0 1
14 {} {0.846004737693 0.230179906255 0.442271769315} Si8 8 0.0 1
14 {} {0.0992594266024 0.458693627718 0.191828194862} Si9 9 0.0 1
14 {} {0.0957243210142 0.229377115267 0.313585332489} Si10 10 0.0 1
8 {} {0.316607220144 0.588807365887 0.531570614386} O1 11 0.0 1
14 {} {0.347207673958 0.655070849476 0.519112792768} Si11 12 0.0 1
8 {} {0.113193769182 0.589682345816 0.208188595998} O2 13 0.0 1
1 {} {0.0131924584269 0.594484835733 0.148454110609} H1 14 0.0 1
8 {} {0.334877174925 0.17812138027 0.540174513557} O3 15 0.0 1
1 {} {0.933735388805 0.175410375774 0.600888274595} H2 16 0.0 1
8 {} {0.0845998520812 0.177607947988 0.215950013172} O4 17 0.0 1
1 {} {0.183557569562 0.174059738607 0.155810764154} H3 18 0.0 1
14 {} {0.850398944711 0.308414130686 0.565137200426} Si12 19 0.0 1
14 {} {0.849480747581 0.384900212331 0.938908956416} Si13 20 0.0 1
14 {} {0.0999235156548 0.309831122774 0.694985665001} Si14 21 0.0 1
14 {} {0.100851718933 0.388571267427 0.813238710956} Si15 22 0.0 1
14 {} {0.853041295272 0.537793457728 0.950864850873} Si16 23 0.0 1
14 {} {0.104618745212 0.543339441131 0.820134736181} Si17 24 0.0 1
14 {} {0.851670164652 0.46452402563 0.559995742434} Si18 25 0.0 1
14 {} {0.845978098925 0.22941404116 0.942476021625} Si19 26 0.0 1
14 {} {0.101544524219 0.466732708529 0.690215317742} Si20 27 0.0 1
14 {} {0.0961934044041 0.230674694832 0.814913088236} Si21 28 0.0 1
8 {} {0.363685050853 0.589705225016 0.0467543010221} O5 29 0.0 1
1 {} {0.263501784271 0.594256482338 0.107151433733} H4 30 0.0 1
8 {} {0.109424876816 0.603689595484 0.779932602349} O6 31 0.0 1
1 {} {0.109159782616 0.627013075595 0.70770101915} H5 32 0.0 1
8 {} {0.334952593056 0.177964280575 0.0410352793699} O7 33 0.0 1
1 {} {0.933882753241 0.174277140077 0.10098742976} H6 34 0.0 1
8 {} {0.0851448041758 0.180165105787 0.71381135741} O8 35 0.0 1
1 {} {0.18461869491 0.176280916445 0.654023249949} H7 36 0.0 1
14 {} {0.349734461626 0.308153754955 0.0623960760139} Si22 37 0.0 1
14 {} {0.350451001804 0.384632062666 0.443383234158} Si23 38 0.0 1
14 {} {0.59977187419 0.308394038524 0.192371200477} Si24 39 0.0 1
14 {} {0.600836840247 0.384421798621 0.317805870151} Si25 40 0.0 1
14 {} {0.348839270175 0.540021553266 0.436375952948} Si26 41 0.0 1
14 {} {0.606183155795 0.543718768616 0.314385171234} Si27 42 0.0 1
14 {} {0.354792442369 0.459013082239 0.069274634317} Si28 43 0.0 1
14 {} {0.345509031974 0.229760621924 0.442155421608} Si29 44 0.0 1
14 {} {0.602386779977 0.462163737548 0.201095572689} Si30 45 0.0 1
14 {} {0.595795506848 0.229965565757 0.313879433004} Si31 46 0.0 1
8 {} {0.875196814756 0.590950783646 0.541106520784} O9 47 0.0 1
1 {} {0.954540035803 0.62155543032 0.53734665472} H8 48 0.0 1
8 {} {0.618391378721 0.591263071379 0.20759909062} O10 49 0.0 1
1 {} {0.515586881526 0.595926638552 0.150281878961} H9 50 0.0 1
8 {} {0.834592843872 0.178688101915 0.540687949362} O11 51 0.0 1
1 {} {0.433797218661 0.174779782039 0.600492708731} H10 52 0.0 1
8 {} {0.585075892114 0.178300012087 0.215912650833} O12 53 0.0 1
1 {} {0.684068671471 0.174646033482 0.155821302023} H11 54 0.0 1
14 {} {0.349078504968 0.307888523063 0.564855098962} Si32 55 0.0 1
14 {} {0.351755957933 0.385058555513 0.939587763113} Si33 56 0.0 1
14 {} {0.599578658394 0.308868879038 0.693526582138} Si34 57 0.0 1
14 {} {0.600504910823 0.387027649149 0.811813963144} Si35 58 0.0 1
14 {} {0.354694473564 0.537256900998 0.95381847762} Si36 59 0.0 1
14 {} {0.601044638572 0.541818651006 0.818199722135} Si37 60 0.0 1
14 {} {0.351489746546 0.463075983155 0.56035092715} Si38 61 0.0 1
14 {} {0.346191556814 0.229457783885 0.942675495637} Si39 62 0.0 1
14 {} {0.601603646241 0.465148982651 0.690270988701} Si40 63 0.0 1
14 {} {0.596009107812 0.23016720477 0.814598176878} Si41 64 0.0 1
8 {} {0.862015206258 0.590353745026 0.0435743404485} O13 65 0.0 1
1 {} {0.763280104599 0.594374148024 0.105792329093} H12 66 0.0 1
8 {} {0.595695528204 0.597255299296 0.742818387181} O14 67 0.0 1
14 {} {0.591940544157 0.66292419618 0.740951891208} Si42 68 0.0 1
8 {} {0.83492143803 0.177927647597 0.0408542422499} O15 69 0.0 1
1 {} {0.433957534323 0.174441175646 0.101163951841} H13 70 0.0 1
8 {} {0.584800839948 0.179386983773 0.714264155901} O16 71 0.0 1
1 {} {0.684097826878 0.175848480701 0.654218034174} H14 72 0.0 1
7 {} {0.455122750173 0.687579729294 0.634843726057} N 73 0.0 1
1 {} {0.441550522411 0.751675203618 0.646318350366} H16 74 0.0 1
9 {} {0.78945954182 0.680970639449 0.722043715542} F4 75 0.0 1
9 {} {0.275068426313 0.682584697533 0.396961923991} F5 76 0.0 1
9 {} {0.539664239727 0.680173335727 0.877817918985} F3 77 0.0 1
9 {} {0.14119162674 0.662781952737 0.587498100275} F1 78 0.0 1
9 {} {0.436889857875 0.791324141843 0.662519675868} F2 79 0.0 1
9 {} {0.543238969116 0.658367511508 0.45292261998} F6 80 0.0 1
@end
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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}}}
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@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
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Name string {{}}
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Type string atom
UseColor int 0
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@data
@end