./iterations/neb0_image03_iter5.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@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 {} {0.848247469375 0.307022332127 0.0631062403394} Si1 1 0.0 1
14 {} {0.848657326297 0.385120607736 0.444555573331} Si2 2 0.0 1
14 {} {0.0980945409339 0.306958759169 0.193022886376} Si3 3 0.0 1
14 {} {0.098486270454 0.383092563607 0.317960526079} Si4 4 0.0 1
14 {} {0.855488835042 0.541280193399 0.436017586957} Si5 5 0.0 1
14 {} {0.103254653641 0.537250750586 0.307438523484} Si6 6 0.0 1
14 {} {0.848533146808 0.458235224429 0.0655732312344} Si7 7 0.0 1
14 {} {0.84459027484 0.22916151063 0.442083813867} Si8 8 0.0 1
14 {} {0.0990715625797 0.458259468534 0.192787634843} Si9 9 0.0 1
14 {} {0.0945536469216 0.228493537953 0.314075263634} Si10 10 0.0 1
8 {} {0.350145469541 0.591883873833 0.521845894689} O1 11 0.0 1
14 {} {0.348439491188 0.656667021135 0.522299960151} Si11 12 0.0 1
8 {} {0.112041531582 0.589538648532 0.211655010117} O2 13 0.0 1
1 {} {0.0121215864386 0.593453522926 0.151547818886} H1 14 0.0 1
8 {} {0.333656941921 0.177750211887 0.541249551493} O3 15 0.0 1
1 {} {0.932853485738 0.174740113874 0.60176149969} H2 16 0.0 1
8 {} {0.0835105327307 0.176836673971 0.21604661493} O4 17 0.0 1
1 {} {0.18248261276 0.173311741842 0.155864857612} H3 18 0.0 1
14 {} {0.848307661301 0.307588452289 0.564397932638} Si12 19 0.0 1
14 {} {0.849184177214 0.383491792771 0.938947150761} Si13 20 0.0 1
14 {} {0.0982420919861 0.307995151489 0.693607587048} Si14 21 0.0 1
14 {} {0.0993811704309 0.38612167359 0.812338545701} Si15 22 0.0 1
14 {} {0.850670869799 0.536859175014 0.949727583506} Si16 23 0.0 1
14 {} {0.0994708647078 0.541007374924 0.821967059301} Si17 24 0.0 1
14 {} {0.850193268394 0.464034811464 0.562151899454} Si18 25 0.0 1
14 {} {0.844581184088 0.228416760661 0.942757251143} Si19 26 0.0 1
14 {} {0.0994502622338 0.464667148486 0.692266689497} Si20 27 0.0 1
14 {} {0.0946213170619 0.229301411813 0.814999269798} Si21 28 0.0 1
8 {} {0.361295569635 0.58885777199 0.0461714537955} O5 29 0.0 1
1 {} {0.261711706002 0.593439707806 0.106444553038} H4 30 0.0 1
8 {} {0.115390433584 0.595597872448 0.754860815558} O6 31 0.0 1
1 {} {0.0357246057176 0.625627794775 0.728239209114} H5 32 0.0 1
8 {} {0.333559607544 0.176828423688 0.0410849547793} O7 33 0.0 1
1 {} {0.932621796645 0.173420304196 0.101365035514} H6 34 0.0 1
8 {} {0.0837706996693 0.178454624562 0.714704514131} O8 35 0.0 1
1 {} {0.1831369682 0.174960687493 0.654671446848} H7 36 0.0 1
14 {} {0.348079994293 0.306998549092 0.0631671672779} Si22 37 0.0 1
14 {} {0.348952249443 0.384729387421 0.444103655381} Si23 38 0.0 1
14 {} {0.598220450353 0.307005813611 0.192848739063} Si24 39 0.0 1
14 {} {0.599062404893 0.383177638545 0.317732965153} Si25 40 0.0 1
14 {} {0.353708874742 0.539061935331 0.433851518263} Si26 41 0.0 1
14 {} {0.605536630467 0.538610791265 0.309059417031} Si27 42 0.0 1
14 {} {0.350154290582 0.458098258503 0.0664852768429} Si28 43 0.0 1
14 {} {0.344620554208 0.228983513183 0.442030291472} Si29 44 0.0 1
14 {} {0.60020052783 0.458978367378 0.19468142284} Si30 45 0.0 1
14 {} {0.594625959831 0.228516060459 0.313921378786} Si31 46 0.0 1
8 {} {0.850621802501 0.59451641636 0.522994249041} O9 47 0.0 1
1 {} {0.943475459495 0.621105771521 0.523702302906} H8 48 0.0 1
8 {} {0.615082657375 0.589297913912 0.209317148025} O10 49 0.0 1
1 {} {0.513234601149 0.593599319643 0.150905295069} H9 50 0.0 1
8 {} {0.833609011146 0.178022178284 0.541553429473} O11 51 0.0 1
1 {} {0.432761588202 0.174450857729 0.601530945558} H10 52 0.0 1
8 {} {0.583780651802 0.176857533418 0.215886217305} O12 53 0.0 1
1 {} {0.682677682502 0.173372129974 0.155606174388} H11 54 0.0 1
14 {} {0.348113636149 0.307353320864 0.564378850048} Si32 55 0.0 1
14 {} {0.349257332438 0.383504274696 0.939227994555} Si33 56 0.0 1
14 {} {0.598193286393 0.307751093546 0.693360076151} Si34 57 0.0 1
14 {} {0.599225606919 0.385639225011 0.812391984248} Si35 58 0.0 1
14 {} {0.349286068498 0.53668378763 0.951077778985} Si36 59 0.0 1
14 {} {0.598121579932 0.539701242192 0.822630954941} Si37 60 0.0 1
14 {} {0.349764559151 0.463174111197 0.562777200872} Si38 61 0.0 1
14 {} {0.344532754819 0.228405056704 0.94284377506} Si39 62 0.0 1
14 {} {0.600099797878 0.463948164479 0.692042824601} Si40 63 0.0 1
14 {} {0.594525777437 0.229176974541 0.814996076294} Si41 64 0.0 1
8 {} {0.861994310828 0.589382952446 0.0441459861433} O13 65 0.0 1
1 {} {0.762396453117 0.59338875468 0.104992703377} H12 66 0.0 1
8 {} {0.592626676795 0.594694312578 0.742926702203} O14 67 0.0 1
14 {} {0.600597562643 0.659621579502 0.74038985564} Si42 68 0.0 1
8 {} {0.833756299295 0.176850564283 0.041034208787} O15 69 0.0 1
1 {} {0.432587781404 0.173345672708 0.101247292354} H13 70 0.0 1
8 {} {0.583624692274 0.178285160853 0.714854024774} O16 71 0.0 1
1 {} {0.682936919159 0.174920159388 0.654723455405} H14 72 0.0 1
7 {} {0.466297794954 0.685684534315 0.633982785993} N 73 0.0 1
1 {} {0.45429223751 0.732928541981 0.641855853685} H16 74 0.0 1
9 {} {0.803192201872 0.674305043027 0.72140037147} F4 75 0.0 1
9 {} {0.36164980793 0.681067159037 0.387690227895} F5 76 0.0 1
9 {} {0.556290040147 0.680773756295 0.875715227874} F3 77 0.0 1
9 {} {0.144325796243 0.668402004327 0.550210484068} F1 78 0.0 1
9 {} {0.42695752284 0.792537205435 0.665507676554} F2 79 0.0 1
9 {} {0.567447160545 0.761799527232 0.538873927561} 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
{a b c A B G} {0 0 0} {7.6631 25.3262 10.83726 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{7.6631 0 0} {0 25.3262 0} {0 0 10.83726}} {{0.130495491381 0 0} {0 0.0394848022996 0} {0 0 0.0922742464424}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
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@Columns Subset
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