./iterations/neb0_image01_iter47.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image01
@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 {} {0.847875319826 0.306669387224 0.0634488032709} Si1 1 0.0 1
14 {} {0.848067629626 0.385056875036 0.444797675202} Si2 2 0.0 1
14 {} {0.0977249581455 0.306700973069 0.193193823917} Si3 3 0.0 1
14 {} {0.0979808706286 0.382971174401 0.318078189818} Si4 4 0.0 1
14 {} {0.853432704658 0.540691742487 0.434967444507} Si5 5 0.0 1
14 {} {0.103167084967 0.537191159111 0.308836012199} Si6 6 0.0 1
14 {} {0.849568583603 0.458149469046 0.0647323380279} Si7 7 0.0 1
14 {} {0.844302577818 0.228861392543 0.44198115291} Si8 8 0.0 1
14 {} {0.0991286694113 0.458252674038 0.193157379574} Si9 9 0.0 1
14 {} {0.0943381243664 0.228208585773 0.314210922673} Si10 10 0.0 1
8 {} {0.363085009226 0.593050306972 0.517982729174} O1 11 0.0 1
14 {} {0.345407224646 0.657049591187 0.521336399904} Si11 12 0.0 1
8 {} {0.111419403988 0.589567591706 0.213030080969} O2 13 0.0 1
1 {} {0.0116459819592 0.593026476727 0.152709808198} H1 14 0.0 1
8 {} {0.33350709231 0.177649688036 0.541561735233} O3 15 0.0 1
1 {} {0.932730397296 0.174518363228 0.601922800012} H2 16 0.0 1
8 {} {0.0832990039676 0.17655415204 0.21601917547} O4 17 0.0 1
1 {} {0.182301461579 0.173104848629 0.155829679511} H3 18 0.0 1
14 {} {0.847785788644 0.307323005426 0.564264090382} Si12 19 0.0 1
14 {} {0.849072626888 0.383068756155 0.939009456796} Si13 20 0.0 1
14 {} {0.0979282741524 0.30742054697 0.693078904092} Si14 21 0.0 1
14 {} {0.0989651753466 0.385345601626 0.812087686107} Si15 22 0.0 1
14 {} {0.849861134214 0.536927659108 0.948660123} Si16 23 0.0 1
14 {} {0.098749951276 0.54076604741 0.822331095573} Si17 24 0.0 1
14 {} {0.849755315389 0.463903523371 0.56322426778} Si18 25 0.0 1
14 {} {0.844253748421 0.228115492958 0.942726645792} Si19 26 0.0 1
14 {} {0.0986715320363 0.464143677624 0.693229857964} Si20 27 0.0 1
14 {} {0.0942793350935 0.228870328885 0.814966856382} Si21 28 0.0 1
8 {} {0.360968408571 0.588595594304 0.0461169291037} O5 29 0.0 1
1 {} {0.261391245726 0.593162499253 0.106080727285} H4 30 0.0 1
8 {} {0.112407949807 0.596299077641 0.74236482433} O6 31 0.0 1
1 {} {0.0151680377132 0.621339382949 0.740680987082} H5 32 0.0 1
8 {} {0.333250200136 0.176438170915 0.0410743135723} O7 33 0.0 1
1 {} {0.932404178822 0.173169746058 0.101343552} H6 34 0.0 1
8 {} {0.0834915921584 0.177861065206 0.71495904648} O8 35 0.0 1
1 {} {0.182838021197 0.174537696713 0.654861575741} H7 36 0.0 1
14 {} {0.347692102673 0.306622290412 0.0634997991559} Si22 37 0.0 1
14 {} {0.348278976508 0.384981418037 0.444552191649} Si23 38 0.0 1
14 {} {0.597756855893 0.306572080638 0.193000924502} Si24 39 0.0 1
14 {} {0.59839378838 0.382824935212 0.317761450868} Si25 40 0.0 1
14 {} {0.355524387217 0.538919828276 0.432889678667} Si26 41 0.0 1
14 {} {0.605447722155 0.536892880287 0.307179578342} Si27 42 0.0 1
14 {} {0.348661739972 0.457888890113 0.0656270246598} Si28 43 0.0 1
14 {} {0.34445875797 0.228792104252 0.441944947265} Si29 44 0.0 1
14 {} {0.599812688503 0.457987470131 0.192293192871} Si30 45 0.0 1
14 {} {0.594389175423 0.228111372783 0.314042086853} Si31 46 0.0 1
8 {} {0.84287741999 0.5956829599 0.517540997367} O9 47 0.0 1
1 {} {0.939835584159 0.620888412521 0.517999238324} H8 48 0.0 1
8 {} {0.613564730206 0.588889787885 0.210707995299} O10 49 0.0 1
1 {} {0.512400139656 0.592848414743 0.15159874254} H9 50 0.0 1
8 {} {0.833429034423 0.177776828746 0.541748890451} O11 51 0.0 1
1 {} {0.432734601124 0.174380081834 0.601774482505} H10 52 0.0 1
8 {} {0.583446363575 0.176425491633 0.215940311642} O12 53 0.0 1
1 {} {0.682390819489 0.173030537884 0.155687964674} H11 54 0.0 1
14 {} {0.348016008386 0.307272545854 0.564209471257} Si32 55 0.0 1
14 {} {0.348487333098 0.38303183237 0.939262067993} Si33 56 0.0 1
14 {} {0.597891239987 0.307422676267 0.693304078421} Si34 57 0.0 1
14 {} {0.598732407923 0.385220280403 0.81262008674} Si35 58 0.0 1
14 {} {0.347246512378 0.536525227459 0.95019246868} Si36 59 0.0 1
14 {} {0.59678174215 0.538799681541 0.824784019116} Si37 60 0.0 1
14 {} {0.349019920568 0.463459842002 0.563958572135} Si38 61 0.0 1
14 {} {0.344122036037 0.228063924581 0.942816032949} Si39 62 0.0 1
14 {} {0.599512484952 0.463579017419 0.692599528504} Si40 63 0.0 1
14 {} {0.59419104313 0.228866643981 0.815087405292} Si41 64 0.0 1
8 {} {0.861784625889 0.589245672463 0.0443631816226} O13 65 0.0 1
1 {} {0.76191002298 0.593254369117 0.104720338143} H12 66 0.0 1
8 {} {0.591928828115 0.593748321426 0.742932229687} O14 67 0.0 1
14 {} {0.603742820908 0.657805452309 0.741031338234} Si42 68 0.0 1
8 {} {0.833479670873 0.176512003967 0.0410406420193} O15 69 0.0 1
1 {} {0.432271790601 0.173032198259 0.101266659617} H13 70 0.0 1
8 {} {0.583427130715 0.177880415652 0.715034450391} O16 71 0.0 1
1 {} {0.682786903187 0.174606415048 0.654919912158} H14 72 0.0 1
7 {} {0.468317455746 0.683870756323 0.634412042101} N 73 0.0 1
1 {} {0.457940201278 0.724821624125 0.640148101873} H16 74 0.0 1
9 {} {0.807405478201 0.672233790694 0.721562265077} F4 75 0.0 1
9 {} {0.390740743655 0.680295702216 0.38784028655} F5 76 0.0 1
9 {} {0.562270352265 0.681142311635 0.874788758486} F3 77 0.0 1
9 {} {0.140287311015 0.670598910773 0.536541057937} F1 78 0.0 1
9 {} {0.423526161195 0.793517246499 0.666181020221} F2 79 0.0 1
9 {} {0.578902970282 0.795549343477 0.563988714807} F6 80 0.0 1
@end
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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}}}
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@data
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@end
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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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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
@end