./iterations/neb0_image02_iter68.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image02
@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 {} {0.848362081151 0.307084214963 0.0632536135949} Si1 1 0.0 1
14 {} {0.848393554822 0.385216781416 0.444823666902} Si2 2 0.0 1
14 {} {0.0982557275601 0.306978714401 0.193210748254} Si3 3 0.0 1
14 {} {0.0981224312429 0.383174053637 0.318204104095} Si4 4 0.0 1
14 {} {0.854814428193 0.540810756343 0.435873493884} Si5 5 0.0 1
14 {} {0.102873487192 0.537116675333 0.307830578596} Si6 6 0.0 1
14 {} {0.850767038677 0.458442258516 0.0647659469659} Si7 7 0.0 1
14 {} {0.844889520251 0.229173285114 0.442106043877} Si8 8 0.0 1
14 {} {0.0992606347605 0.458176150209 0.193008372575} Si9 9 0.0 1
14 {} {0.0948028150139 0.228456116709 0.314188452305} Si10 10 0.0 1
8 {} {0.355931055952 0.592379329035 0.519983361922} O1 11 0.0 1
14 {} {0.33546835488 0.6561794778 0.52552422745} Si11 12 0.0 1
8 {} {0.111040662152 0.589646305833 0.2124818227} O2 13 0.0 1
1 {} {0.011421945245 0.593360854079 0.15206178263} H1 14 0.0 1
8 {} {0.33405130122 0.177847063128 0.541340661325} O3 15 0.0 1
1 {} {0.933180043245 0.174701741962 0.601726963107} H2 16 0.0 1
8 {} {0.0838415155114 0.176771951712 0.216049453529} O4 17 0.0 1
1 {} {0.182772872067 0.173307355304 0.155826319228} H3 18 0.0 1
14 {} {0.848709505696 0.307624286252 0.564551957627} Si12 19 0.0 1
14 {} {0.849446892704 0.38359440508 0.938956036625} Si13 20 0.0 1
14 {} {0.0987929921325 0.307992321958 0.693486422571} Si14 21 0.0 1
14 {} {0.099206565251 0.385991503857 0.812203884288} Si15 22 0.0 1
14 {} {0.85124177634 0.537257099917 0.949382185381} Si16 23 0.0 1
14 {} {0.101061620317 0.541194010085 0.824097078703} Si17 24 0.0 1
14 {} {0.849984000287 0.46393171522 0.562913753733} Si18 25 0.0 1
14 {} {0.844918286412 0.228423217816 0.942591733425} Si19 26 0.0 1
14 {} {0.0987499924836 0.464723901946 0.693322059322} Si20 27 0.0 1
14 {} {0.0950257071674 0.229268059267 0.814902852292} Si21 28 0.0 1
8 {} {0.362073953106 0.588736908247 0.0468598825598} O5 29 0.0 1
1 {} {0.261997729596 0.59356917718 0.106322005486} H4 30 0.0 1
8 {} {0.119143805279 0.597950540773 0.749142663622} O6 31 0.0 1
1 {} {0.019954112345 0.621762134412 0.739116416563} H5 32 0.0 1
8 {} {0.333949864909 0.176737574909 0.0410531589026} O7 33 0.0 1
1 {} {0.932893021584 0.173388805307 0.101243448695} H6 34 0.0 1
8 {} {0.084118887245 0.178303659025 0.714761440906} O8 35 0.0 1
1 {} {0.18343402014 0.174864817606 0.654681733872} H7 36 0.0 1
14 {} {0.348180976794 0.306927593226 0.063269418552} Si22 37 0.0 1
14 {} {0.348626650286 0.384917915502 0.444171491612} Si23 38 0.0 1
14 {} {0.598263733431 0.307033991152 0.193129221395} Si24 39 0.0 1
14 {} {0.59891331187 0.383378666846 0.317776307566} Si25 40 0.0 1
14 {} {0.354311935317 0.538795194811 0.432873401661} Si26 41 0.0 1
14 {} {0.60620391549 0.537531850282 0.308017722927} Si27 42 0.0 1
14 {} {0.349789142121 0.457867559015 0.0669274748967} Si28 43 0.0 1
14 {} {0.344885197895 0.229091306962 0.442011560398} Si29 44 0.0 1
14 {} {0.601599208026 0.458498760846 0.192495159961} Si30 45 0.0 1
14 {} {0.594858630426 0.22849074651 0.314157967902} Si31 46 0.0 1
8 {} {0.848112571635 0.594533008656 0.52266514382} O9 47 0.0 1
1 {} {0.940205122922 0.621467469816 0.517934860673} H8 48 0.0 1
8 {} {0.613964195122 0.589654708539 0.211778268576} O10 49 0.0 1
1 {} {0.512850518011 0.593482964352 0.152545751285} H9 50 0.0 1
8 {} {0.833939623004 0.177963285798 0.541540511127} O11 51 0.0 1
1 {} {0.433263944865 0.174527495624 0.601509915846} H10 52 0.0 1
8 {} {0.584009001501 0.176793905331 0.216035599393} O12 53 0.0 1
1 {} {0.682909768139 0.173385864972 0.155768362417} H11 54 0.0 1
14 {} {0.348556375296 0.307499339955 0.564299631804} Si32 55 0.0 1
14 {} {0.348839417968 0.383459488884 0.939319619193} Si33 56 0.0 1
14 {} {0.598521224879 0.307636668467 0.69329377007} Si34 57 0.0 1
14 {} {0.599145928255 0.385351290945 0.812655912951} Si35 58 0.0 1
14 {} {0.349573355648 0.53638035812 0.951602912215} Si36 59 0.0 1
14 {} {0.598591522091 0.538448071617 0.825488045999} Si37 60 0.0 1
14 {} {0.348786647659 0.463189964717 0.563620562433} Si38 61 0.0 1
14 {} {0.344872133624 0.228338894012 0.942715764114} Si39 62 0.0 1
14 {} {0.599655080143 0.46350198823 0.692453923951} Si40 63 0.0 1
14 {} {0.594813492953 0.229111305538 0.814927566029} Si41 64 0.0 1
8 {} {0.861624326365 0.589832831844 0.0443868543025} O13 65 0.0 1
1 {} {0.761624268008 0.593819040579 0.104581990182} H12 66 0.0 1
8 {} {0.592883700294 0.59354910511 0.744434418455} O14 67 0.0 1
14 {} {0.599310919492 0.657618420331 0.743793505768} Si42 68 0.0 1
8 {} {0.833999185778 0.176820722574 0.0409616208875} O15 69 0.0 1
1 {} {0.432875910096 0.173348210191 0.101316245095} H13 70 0.0 1
8 {} {0.583999453515 0.178125971619 0.714882455382} O16 71 0.0 1
1 {} {0.683311342646 0.174822844097 0.654754429466} H14 72 0.0 1
7 {} {0.458211044487 0.68257422289 0.639029647287} N 73 0.0 1
1 {} {0.450540148874 0.72362761935 0.642745401426} H16 74 0.0 1
9 {} {0.799981979901 0.673649900616 0.71945682882} F4 75 0.0 1
9 {} {0.378512755744 0.680379536521 0.393010842457} F5 76 0.0 1
9 {} {0.560204618988 0.67964380846 0.879167182762} F3 77 0.0 1
9 {} {0.128658096454 0.668001543212 0.541476773394} F1 78 0.0 1
9 {} {0.444803632916 0.792268186753 0.650308045025} F2 79 0.0 1
9 {} {0.57630638108 0.784955458808 0.533110942686} 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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@end
@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