./iterations/neb0_image01_iter42.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 {} {0.847906679 0.306669813329 0.0634700182081} Si1 1 0.0 1
14 {} {0.848086501705 0.385068193447 0.444838539162} Si2 2 0.0 1
14 {} {0.0977454670569 0.306705832096 0.19317216466} Si3 3 0.0 1
14 {} {0.0979932912184 0.383002374339 0.3180671772} Si4 4 0.0 1
14 {} {0.853409060348 0.540783486739 0.435157017088} Si5 5 0.0 1
14 {} {0.103042227599 0.537232928523 0.308789669164} Si6 6 0.0 1
14 {} {0.849729735088 0.458258617392 0.0645981602518} Si7 7 0.0 1
14 {} {0.844335119768 0.228863207544 0.442009585205} Si8 8 0.0 1
14 {} {0.0991453741578 0.458312510249 0.193193665252} Si9 9 0.0 1
14 {} {0.0943824336833 0.228206116669 0.314166930641} Si10 10 0.0 1
8 {} {0.362675421744 0.592809308068 0.517991935289} O1 11 0.0 1
14 {} {0.345093911276 0.656952682614 0.521513929761} Si11 12 0.0 1
8 {} {0.111366252551 0.589580075498 0.213090421192} O2 13 0.0 1
1 {} {0.0116470404862 0.59299318073 0.152792585007} H1 14 0.0 1
8 {} {0.333582127085 0.177659063959 0.541541320462} O3 15 0.0 1
1 {} {0.932774854523 0.174520614816 0.60188379367} H2 16 0.0 1
8 {} {0.083359910758 0.176553747464 0.216015366876} O4 17 0.0 1
1 {} {0.182339053569 0.173115866806 0.155819148588} H3 18 0.0 1
14 {} {0.847820832147 0.307331293564 0.56428556001} Si12 19 0.0 1
14 {} {0.849062895172 0.383089945375 0.939028769189} Si13 20 0.0 1
14 {} {0.0979942139019 0.30744436167 0.693052591839} Si14 21 0.0 1
14 {} {0.0989961140013 0.385386241925 0.812104989928} Si15 22 0.0 1
14 {} {0.850145015787 0.537048508217 0.948638010171} Si16 23 0.0 1
14 {} {0.0989989162495 0.541191260546 0.821765754344} Si17 24 0.0 1
14 {} {0.849771080555 0.46391624639 0.563429279363} Si18 25 0.0 1
14 {} {0.844291044955 0.228118618492 0.942744063654} Si19 26 0.0 1
14 {} {0.098698537169 0.464176111907 0.693120478025} Si20 27 0.0 1
14 {} {0.0943257167109 0.228867287973 0.814931460773} Si21 28 0.0 1
8 {} {0.360963616668 0.588578603567 0.0461076014814} O5 29 0.0 1
1 {} {0.261513608493 0.593169628539 0.106063386741} H4 30 0.0 1
8 {} {0.114756286614 0.59542778957 0.74286689166} O6 31 0.0 1
1 {} {0.0123572800901 0.621748325082 0.741157486563} H5 32 0.0 1
8 {} {0.333306144084 0.176442373366 0.0410563567988} O7 33 0.0 1
1 {} {0.932449504924 0.173181657378 0.10130216463} H6 34 0.0 1
8 {} {0.0835490355694 0.177861055075 0.714952102976} O8 35 0.0 1
1 {} {0.182893360972 0.174543563948 0.654853739597} H7 36 0.0 1
14 {} {0.347740912549 0.306628007323 0.0635449391715} Si22 37 0.0 1
14 {} {0.348207715476 0.385064180156 0.444652943555} Si23 38 0.0 1
14 {} {0.597766353532 0.306580182613 0.192990614701} Si24 39 0.0 1
14 {} {0.598351541431 0.382859455261 0.317757276964} Si25 40 0.0 1
14 {} {0.355465148296 0.538787518658 0.432655424922} Si26 41 0.0 1
14 {} {0.605623656113 0.53688409789 0.307026140908} Si27 42 0.0 1
14 {} {0.348615210186 0.457911414431 0.065670605373} Si28 43 0.0 1
14 {} {0.344490028269 0.228805796082 0.441976198401} Si29 44 0.0 1
14 {} {0.599929842018 0.458037630037 0.192213865626} Si30 45 0.0 1
14 {} {0.594421200676 0.228122948578 0.314036937934} Si31 46 0.0 1
8 {} {0.842915370791 0.595550651328 0.51759610291} O9 47 0.0 1
1 {} {0.939915621 0.62092362764 0.517747006211} H8 48 0.0 1
8 {} {0.613477277444 0.588951008135 0.210876979571} O10 49 0.0 1
1 {} {0.512406772915 0.592855991855 0.151764904837} H9 50 0.0 1
8 {} {0.833478858513 0.177773953611 0.541720054684} O11 51 0.0 1
1 {} {0.432811682582 0.17439272308 0.601742949365} H10 52 0.0 1
8 {} {0.583486247171 0.176440975676 0.215965813919} O12 53 0.0 1
1 {} {0.682432589432 0.173055248925 0.15572753548} H11 54 0.0 1
14 {} {0.34810555216 0.307317290212 0.564192209178} Si32 55 0.0 1
14 {} {0.348517303729 0.383042076199 0.939282546291} Si33 56 0.0 1
14 {} {0.597930186736 0.30744464041 0.693315035532} Si34 57 0.0 1
14 {} {0.598713921572 0.385227217491 0.812624530701} Si35 58 0.0 1
14 {} {0.347270473964 0.53656059871 0.95042742092} Si36 59 0.0 1
14 {} {0.596842915284 0.538807106366 0.824858672851} Si37 60 0.0 1
14 {} {0.348979778937 0.463499892426 0.564117847949} Si38 61 0.0 1
14 {} {0.344164514998 0.228062370451 0.942831088887} Si39 62 0.0 1
14 {} {0.599441555798 0.463530616628 0.692435217031} Si40 63 0.0 1
14 {} {0.594243674559 0.228867046756 0.815043624111} Si41 64 0.0 1
8 {} {0.86160897173 0.589278759403 0.0443100692445} O13 65 0.0 1
1 {} {0.761903030744 0.593302599363 0.104716212721} H12 66 0.0 1
8 {} {0.592197595581 0.593478590622 0.743156006634} O14 67 0.0 1
14 {} {0.604072928804 0.657620912834 0.741204725534} Si42 68 0.0 1
8 {} {0.833526985316 0.176519458453 0.0410146196662} O15 69 0.0 1
1 {} {0.432305612721 0.173048976454 0.101258536914} H13 70 0.0 1
8 {} {0.583489492898 0.1778772549 0.715036790835} O16 71 0.0 1
1 {} {0.682844381907 0.174607591995 0.654928919368} H14 72 0.0 1
7 {} {0.467433215251 0.68363899161 0.634965827133} N 73 0.0 1
1 {} {0.457749445566 0.724678441867 0.640115624522} H16 74 0.0 1
9 {} {0.806552647697 0.672249499245 0.721704955742} F4 75 0.0 1
9 {} {0.390340000238 0.680446017318 0.388042458105} F5 76 0.0 1
9 {} {0.562460189319 0.681172894861 0.874605623758} F3 77 0.0 1
9 {} {0.13991726937 0.670578428268 0.53600046119} F1 78 0.0 1
9 {} {0.423623047451 0.793621064612 0.666023645333} F2 79 0.0 1
9 {} {0.579764318898 0.795520075789 0.562800237705} 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
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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