iterations/neb0_image09_iter14.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 {} {0.849575090759 0.308079033509 0.062345387422} Si1 1 0.0 1
14 {} {0.850262511818 0.385389209026 0.444255082249} Si2 2 0.0 1
14 {} {0.0995199883442 0.307731446546 0.192322904674} Si3 3 0.0 1
14 {} {0.0997432703022 0.383676262671 0.317581403622} Si4 4 0.0 1
14 {} {0.860763430415 0.543201369379 0.43952569314} Si5 5 0.0 1
14 {} {0.10291528646 0.537736027358 0.304638674965} Si6 6 0.0 1
14 {} {0.846818072017 0.459285115926 0.0667616575356} Si7 7 0.0 1
14 {} {0.845969619145 0.230129486039 0.442241136626} Si8 8 0.0 1
14 {} {0.0992962909526 0.458708174019 0.191923606712} Si9 9 0.0 1
14 {} {0.0956755070303 0.229326456988 0.313602332565} Si10 10 0.0 1
8 {} {0.324770687983 0.59028806829 0.528288201705} O1 11 0.0 1
14 {} {0.346259536778 0.657830870554 0.518912136566} Si11 12 0.0 1
8 {} {0.113266517028 0.589574868515 0.208382742782} O2 13 0.0 1
1 {} {0.0131717719337 0.59444297841 0.148717789647} H1 14 0.0 1
8 {} {0.334838096841 0.178091944929 0.540226614209} O3 15 0.0 1
1 {} {0.933725327279 0.175386990278 0.600924137128} H2 16 0.0 1
8 {} {0.0845607708975 0.177559731821 0.215927620493} O4 17 0.0 1
1 {} {0.183554511712 0.174022298701 0.155810790051} H3 18 0.0 1
14 {} {0.850301353752 0.308367811905 0.565129326889} Si12 19 0.0 1
14 {} {0.849326937763 0.384853493559 0.938972805509} Si13 20 0.0 1
14 {} {0.0998695154451 0.309770767067 0.694821793084} Si14 21 0.0 1
14 {} {0.100791952397 0.38844767528 0.813220908026} Si15 22 0.0 1
14 {} {0.852605998337 0.53768659758 0.950837682051} Si16 23 0.0 1
14 {} {0.104285543644 0.542381183083 0.821164706922} Si17 24 0.0 1
14 {} {0.851439067813 0.464510152075 0.559999795007} Si18 25 0.0 1
14 {} {0.845975772708 0.229375588482 0.942484987455} Si19 26 0.0 1
14 {} {0.101419247049 0.46658805341 0.690082204447} Si20 27 0.0 1
14 {} {0.0961382891161 0.230614576569 0.814936451813} Si21 28 0.0 1
8 {} {0.363626486416 0.589628565194 0.0466571009656} O5 29 0.0 1
1 {} {0.263399584811 0.594223336698 0.107126524819} H4 30 0.0 1
8 {} {0.109376735035 0.604437746871 0.780440327497} O6 31 0.0 1
1 {} {0.107777909852 0.626988804429 0.706091743701} H5 32 0.0 1
8 {} {0.334886814984 0.177902380045 0.0410542280706} O7 33 0.0 1
1 {} {0.933869490991 0.174230736422 0.10099280275} H6 34 0.0 1
8 {} {0.0850640908643 0.18010291748 0.713804185535} O8 35 0.0 1
1 {} {0.18459446208 0.176220418675 0.654059789963} H7 36 0.0 1
14 {} {0.349679054781 0.308112304607 0.062506968134} Si22 37 0.0 1
14 {} {0.35035852875 0.384662549382 0.443315954749} Si23 38 0.0 1
14 {} {0.599705648043 0.308350031991 0.192329023917} Si24 39 0.0 1
14 {} {0.600813857818 0.384383596261 0.317882537375} Si25 40 0.0 1
14 {} {0.349036311016 0.540079040312 0.435397856324} Si26 41 0.0 1
14 {} {0.606784304521 0.543000318209 0.313743306442} Si27 42 0.0 1
14 {} {0.354569819147 0.459027148162 0.0692423785716} Si28 43 0.0 1
14 {} {0.345487436149 0.229726641134 0.442133328669} Si29 44 0.0 1
14 {} {0.602281304432 0.461921702244 0.200804562162} Si30 45 0.0 1
14 {} {0.595807487354 0.22989437359 0.313897483863} Si31 46 0.0 1
8 {} {0.87410613418 0.591062436866 0.540793946208} O9 47 0.0 1
1 {} {0.953807622122 0.621594707343 0.535964321228} H8 48 0.0 1
8 {} {0.617605808082 0.591397515421 0.208631008779} O10 49 0.0 1
1 {} {0.51540482513 0.595811270161 0.150420625841} H9 50 0.0 1
8 {} {0.834575789181 0.178646739374 0.540714745366} O11 51 0.0 1
1 {} {0.433807465421 0.174765824886 0.600521476482} H10 52 0.0 1
8 {} {0.585047906502 0.178231500816 0.215898668373} O12 53 0.0 1
1 {} {0.684033945559 0.174589519778 0.155797300105} H11 54 0.0 1
14 {} {0.349067383392 0.307878861073 0.564884444216} Si32 55 0.0 1
14 {} {0.351634655719 0.385002610308 0.939631538365} Si33 56 0.0 1
14 {} {0.599544603807 0.308819175724 0.693489866241} Si34 57 0.0 1
14 {} {0.600398749672 0.387010405791 0.811904160728} Si35 58 0.0 1
14 {} {0.3545020315 0.53720874026 0.953662751891} Si36 59 0.0 1
14 {} {0.601235669898 0.541689473217 0.818614705607} Si37 60 0.0 1
14 {} {0.351717202431 0.463111225082 0.560487555532} Si38 61 0.0 1
14 {} {0.346216194393 0.229396970742 0.942655736709} Si39 62 0.0 1
14 {} {0.601614516976 0.465105166754 0.690473291703} Si40 63 0.0 1
14 {} {0.595989686831 0.230112757183 0.814617876187} Si41 64 0.0 1
8 {} {0.861993819028 0.590273121047 0.0434466337252} O13 65 0.0 1
1 {} {0.763299800568 0.594370513996 0.105709396557} H12 66 0.0 1
8 {} {0.595576554838 0.59697461926 0.742807939529} O14 67 0.0 1
14 {} {0.593683348818 0.662445902487 0.74254266166} Si42 68 0.0 1
8 {} {0.834883537879 0.177880488625 0.0408773218131} O15 69 0.0 1
1 {} {0.433907976464 0.174397175628 0.101172486215} H13 70 0.0 1
8 {} {0.584749032222 0.179328034362 0.71425285192} O16 71 0.0 1
1 {} {0.684087155963 0.175794472846 0.654237100598} H14 72 0.0 1
7 {} {0.450424675429 0.688194561467 0.640963684801} N 73 0.0 1
1 {} {0.441926791952 0.751816984725 0.646425274012} H16 74 0.0 1
9 {} {0.790668849799 0.680847809959 0.721475318572} F4 75 0.0 1
9 {} {0.267050112428 0.682522018284 0.393125307439} F5 76 0.0 1
9 {} {0.539862420021 0.680283485134 0.878723716995} F3 77 0.0 1
9 {} {0.138919063789 0.662959397274 0.587841234645} F1 78 0.0 1
9 {} {0.436360930594 0.790807791708 0.662359953285} F2 79 0.0 1
9 {} {0.554379121386 0.658154186822 0.453607759095} F6 80 0.0 1
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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 {{}}
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Type string atom
UseColor int 0
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@data
@end