./iterations/neb0_image09_iter12.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 {} {0.849583447231 0.308089789787 0.062310007085} Si1 1 0.0 1
14 {} {0.85028006632 0.385396268734 0.444227264488} Si2 2 0.0 1
14 {} {0.0995228577525 0.307744693512 0.192307611358} Si3 3 0.0 1
14 {} {0.0997765278778 0.383673230497 0.317592070855} Si4 4 0.0 1
14 {} {0.860730302049 0.54316177272 0.439555610475} Si5 5 0.0 1
14 {} {0.102958089799 0.537725178855 0.30458183772} Si6 6 0.0 1
14 {} {0.846779446859 0.459291073295 0.0667770465587} Si7 7 0.0 1
14 {} {0.845980037859 0.230146118093 0.442245789517} Si8 8 0.0 1
14 {} {0.0992864788894 0.458702695211 0.191878638306} Si9 9 0.0 1
14 {} {0.0956899702308 0.229343119935 0.313600536154} Si10 10 0.0 1
8 {} {0.32177018561 0.589783424371 0.529727571254} O1 11 0.0 1
14 {} {0.34503844769 0.656792445003 0.519946523895} Si11 12 0.0 1
8 {} {0.113243609831 0.589633366462 0.208289033235} O2 13 0.0 1
1 {} {0.0131725388761 0.594459121353 0.148614629954} H1 14 0.0 1
8 {} {0.334849077674 0.178102219696 0.540210999285} O3 15 0.0 1
1 {} {0.933726754937 0.175394326735 0.600911482695} H2 16 0.0 1
8 {} {0.0845745119623 0.177577755187 0.215934735874} O4 17 0.0 1
1 {} {0.183553336302 0.174035078622 0.155811670766} H3 18 0.0 1
14 {} {0.850333895622 0.308384131975 0.565139224561} Si12 19 0.0 1
14 {} {0.849368111567 0.384867460089 0.938946474946} Si13 20 0.0 1
14 {} {0.0998873965973 0.309791615565 0.69486657536} Si14 21 0.0 1
14 {} {0.100824276304 0.388491990102 0.813233852483} Si15 22 0.0 1
14 {} {0.852796192109 0.537720913182 0.950800849257} Si16 23 0.0 1
14 {} {0.10437588252 0.542393663954 0.821014325263} Si17 24 0.0 1
14 {} {0.851520520697 0.46451081729 0.560006780427} Si18 25 0.0 1
14 {} {0.84597745783 0.229387158459 0.942474814557} Si19 26 0.0 1
14 {} {0.10146186913 0.466673427145 0.6901672796} Si20 27 0.0 1
14 {} {0.0961497718393 0.230633060541 0.8149340575} Si21 28 0.0 1
8 {} {0.363679185011 0.589669526774 0.0467100229558} O5 29 0.0 1
1 {} {0.263411503628 0.594235825771 0.107147782621} H4 30 0.0 1
8 {} {0.109410423889 0.604121655081 0.780883213107} O6 31 0.0 1
1 {} {0.108143409118 0.627312562345 0.705825103593} H5 32 0.0 1
8 {} {0.334908857668 0.177924353702 0.0410500961458} O7 33 0.0 1
1 {} {0.933871898915 0.174246716797 0.100990846649} H6 34 0.0 1
8 {} {0.0850956348323 0.180125210364 0.713805382824} O8 35 0.0 1
1 {} {0.184599315153 0.176240789836 0.654048415584} H7 36 0.0 1
14 {} {0.349699127556 0.308127914703 0.062476239933} Si22 37 0.0 1
14 {} {0.350397639035 0.384654108689 0.443333784604} Si23 38 0.0 1
14 {} {0.599727708493 0.308365414898 0.192328281268} Si24 39 0.0 1
14 {} {0.600818984863 0.384399490802 0.317857558249} Si25 40 0.0 1
14 {} {0.348903938866 0.539885489227 0.435477704477} Si26 41 0.0 1
14 {} {0.606592083837 0.54320840134 0.314084142186} Si27 42 0.0 1
14 {} {0.354631673937 0.459022794336 0.0692540237304} Si28 43 0.0 1
14 {} {0.345493205475 0.229738478823 0.442135912951} Si29 44 0.0 1
14 {} {0.602292206151 0.46201992752 0.200935385701} Si30 45 0.0 1
14 {} {0.595805321192 0.229915729337 0.313896563465} Si31 46 0.0 1
8 {} {0.87442349876 0.591091026148 0.541018330069} O9 47 0.0 1
1 {} {0.954178260659 0.621605324585 0.5365093603} H8 48 0.0 1
8 {} {0.617918688054 0.591382981848 0.208211356875} O10 49 0.0 1
1 {} {0.515427484331 0.595855776601 0.15032454149} H9 50 0.0 1
8 {} {0.8345811318 0.17866212397 0.54070780206} O11 51 0.0 1
1 {} {0.433803210772 0.174770197884 0.600512873281} H10 52 0.0 1
8 {} {0.585057387627 0.178256371177 0.215903071924} O12 53 0.0 1
1 {} {0.684043581109 0.174608584392 0.155806810435} H11 54 0.0 1
14 {} {0.349069017457 0.307880760845 0.564885004234} Si32 55 0.0 1
14 {} {0.351680966252 0.385019300109 0.939605351395} Si33 56 0.0 1
14 {} {0.599554784672 0.308835227873 0.693494746245} Si34 57 0.0 1
14 {} {0.600436682813 0.387019866384 0.811875967024} Si35 58 0.0 1
14 {} {0.35451524766 0.537216953623 0.953672652372} Si36 59 0.0 1
14 {} {0.601186107943 0.541720490396 0.818499704015} Si37 60 0.0 1
14 {} {0.351645029622 0.463084655623 0.560433787604} Si38 61 0.0 1
14 {} {0.346211749451 0.229415987192 0.942655738316} Si39 62 0.0 1
14 {} {0.601605112711 0.465115944121 0.69040216646} Si40 63 0.0 1
14 {} {0.595991684573 0.230130803022 0.81461758102} Si41 64 0.0 1
8 {} {0.861993808038 0.590312151769 0.0435205363205} O13 65 0.0 1
1 {} {0.763314960879 0.594369429251 0.105726981635} H12 66 0.0 1
8 {} {0.595545732324 0.597140500085 0.742742639357} O14 67 0.0 1
14 {} {0.593462279074 0.662563911417 0.74210767957} Si42 68 0.0 1
8 {} {0.834896495037 0.177897338722 0.0408704747636} O15 69 0.0 1
1 {} {0.433922974422 0.174412134421 0.101167582912} H13 70 0.0 1
8 {} {0.584767222413 0.17934919817 0.714255085125} O16 71 0.0 1
1 {} {0.6840881493 0.175813332166 0.654231801531} H14 72 0.0 1
7 {} {0.452269830505 0.688168826118 0.639273172155} N 73 0.0 1
1 {} {0.441698454949 0.752733465851 0.646734698334} H16 74 0.0 1
9 {} {0.790109043448 0.680873860818 0.721691861934} F4 75 0.0 1
9 {} {0.269313711903 0.682718424041 0.393705878874} F5 76 0.0 1
9 {} {0.53972919388 0.68025180017 0.878250043455} F3 77 0.0 1
9 {} {0.139993589478 0.662868206394 0.587596910192} F1 78 0.0 1
9 {} {0.436679458242 0.78986379337 0.661998253783} F2 79 0.0 1
9 {} {0.552234972535 0.658305254102 0.452893139683} F6 80 0.0 1
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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}}}
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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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AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
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Color string {{#65d9f0}}
Criteria string {{}}
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IeqJ int 1
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@data
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