iterations/neb0_image01_iter22.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 {} {0.847824492541 0.306658500454 0.0633915090291} Si1 1 0.0 1
14 {} {0.84806639679 0.385015854839 0.444777786063} Si2 2 0.0 1
14 {} {0.0976763697594 0.306689590159 0.193237608937} Si3 3 0.0 1
14 {} {0.0979803180527 0.382915387688 0.318056116979} Si4 4 0.0 1
14 {} {0.85363612365 0.540748765888 0.43490555773} Si5 5 0.0 1
14 {} {0.103299427643 0.537098990734 0.308592787754} Si6 6 0.0 1
14 {} {0.849148180392 0.457920765206 0.0650749669661} Si7 7 0.0 1
14 {} {0.844201833591 0.228845410875 0.441996142432} Si8 8 0.0 1
14 {} {0.0990851531276 0.458118612825 0.193094048528} Si9 9 0.0 1
14 {} {0.094252309817 0.228199165478 0.314226069745} Si10 10 0.0 1
8 {} {0.364529598093 0.593614584682 0.517989666354} O1 11 0.0 1
14 {} {0.345773579595 0.657481043321 0.520908489855} Si11 12 0.0 1
8 {} {0.111430064626 0.589509623278 0.212902726496} O2 13 0.0 1
1 {} {0.0117966552094 0.593078514319 0.152596877444} H1 14 0.0 1
8 {} {0.33335788538 0.177628496763 0.541587411185} O3 15 0.0 1
1 {} {0.932584329536 0.174526746524 0.601996385191} H2 16 0.0 1
8 {} {0.0831756423001 0.176553992872 0.216038532253} O4 17 0.0 1
1 {} {0.182172631765 0.173092638909 0.155881177703} H3 18 0.0 1
14 {} {0.847689108763 0.307315184597 0.564204475195} Si12 19 0.0 1
14 {} {0.849051484016 0.383034401127 0.939011637691} Si13 20 0.0 1
14 {} {0.0977726395784 0.307383525229 0.693163520076} Si14 21 0.0 1
14 {} {0.0989151273223 0.385265935307 0.811931948818} Si15 22 0.0 1
14 {} {0.849000295908 0.53667335341 0.94914758192} Si16 23 0.0 1
14 {} {0.0978718205223 0.540847385117 0.822471724791} Si17 24 0.0 1
14 {} {0.849709025376 0.463849077221 0.562865758333} Si18 25 0.0 1
14 {} {0.84414964843 0.228093202869 0.942771869309} Si19 26 0.0 1
14 {} {0.0986314621782 0.463907820916 0.693142563164} Si20 27 0.0 1
14 {} {0.0941544185438 0.228872084969 0.814973415124} Si21 28 0.0 1
8 {} {0.360722992803 0.588553621959 0.0460211378363} O5 29 0.0 1
1 {} {0.261262935408 0.593125540592 0.106021114867} H4 30 0.0 1
8 {} {0.112824964483 0.595960146708 0.742545687601} O6 31 0.0 1
1 {} {0.0162544551372 0.621834001458 0.739407880426} H5 32 0.0 1
8 {} {0.333140159113 0.176431408295 0.0411027779699} O7 33 0.0 1
1 {} {0.932261164019 0.173153854005 0.101425076663} H6 34 0.0 1
8 {} {0.0833798602433 0.177866107346 0.715001273959} O8 35 0.0 1
1 {} {0.182672890229 0.174537528757 0.654895504727} H7 36 0.0 1
14 {} {0.347602343632 0.306615291386 0.0634132594162} Si22 37 0.0 1
14 {} {0.348386943043 0.384782800718 0.444426427241} Si23 38 0.0 1
14 {} {0.597685804571 0.306553771279 0.193020429742} Si24 39 0.0 1
14 {} {0.59847864272 0.382765788257 0.317704563797} Si25 40 0.0 1
14 {} {0.355472239755 0.539342564385 0.433595890113} Si26 41 0.0 1
14 {} {0.605332221286 0.536861032609 0.307140618494} Si27 42 0.0 1
14 {} {0.348750175865 0.457844024595 0.065541636174} Si28 43 0.0 1
14 {} {0.344365890992 0.228748278633 0.441951792597} Si29 44 0.0 1
14 {} {0.599506924089 0.457901076839 0.192561895425} Si30 45 0.0 1
14 {} {0.5943026301 0.228066703903 0.313989915043} Si31 46 0.0 1
8 {} {0.84258532631 0.595782000315 0.517115462135} O9 47 0.0 1
1 {} {0.939835699523 0.620793615617 0.518656874367} H8 48 0.0 1
8 {} {0.613548736485 0.588753274544 0.210339196226} O10 49 0.0 1
1 {} {0.512519368262 0.592812363639 0.151225484106} H9 50 0.0 1
8 {} {0.833336519881 0.177785353479 0.541802460219} O11 51 0.0 1
1 {} {0.432510633272 0.174360633283 0.601830904981} H10 52 0.0 1
8 {} {0.583370825245 0.176387872605 0.215889984006} O12 53 0.0 1
1 {} {0.682263472542 0.172983658087 0.15560831898} H11 54 0.0 1
14 {} {0.347810497197 0.307187635803 0.564231363066} Si32 55 0.0 1
14 {} {0.34844680721 0.383017597028 0.939253029137} Si33 56 0.0 1
14 {} {0.597799296159 0.307385290889 0.693293432741} Si34 57 0.0 1
14 {} {0.598747102068 0.385187434971 0.812541716507} Si35 58 0.0 1
14 {} {0.347499513388 0.536511993887 0.950021900848} Si36 59 0.0 1
14 {} {0.596775917175 0.539262319129 0.824169209615} Si37 60 0.0 1
14 {} {0.349197087637 0.463254917412 0.563756670263} Si38 61 0.0 1
14 {} {0.343990907994 0.228049752093 0.942847388508} Si39 62 0.0 1
14 {} {0.599629657833 0.463613975078 0.692720153665} Si40 63 0.0 1
14 {} {0.594084313633 0.228858284551 0.815112136362} Si41 64 0.0 1
8 {} {0.862077811497 0.589081387824 0.0443766478415} O13 65 0.0 1
1 {} {0.762147217946 0.593090570555 0.10457359119} H12 66 0.0 1
8 {} {0.591042000353 0.59419224163 0.742651462652} O14 67 0.0 1
14 {} {0.604814193058 0.658184168025 0.74116539053} Si42 68 0.0 1
8 {} {0.833393220208 0.176496014895 0.0410914853983} O15 69 0.0 1
1 {} {0.432159760985 0.173003843237 0.101270303472} H13 70 0.0 1
8 {} {0.583298168318 0.177889863641 0.715043998265} O16 71 0.0 1
1 {} {0.682611531074 0.174619061557 0.654919217052} H14 72 0.0 1
7 {} {0.470906955017 0.68422348831 0.632922242309} N 73 0.0 1
1 {} {0.458156320358 0.725034310674 0.640119358367} H16 74 0.0 1
9 {} {0.808005741082 0.67220518401 0.721218308683} F4 75 0.0 1
9 {} {0.39192129771 0.679886880735 0.387344500296} F5 76 0.0 1
9 {} {0.561687761816 0.681093751617 0.875009067552} F3 77 0.0 1
9 {} {0.140478112786 0.670702753855 0.538059384679} F1 78 0.0 1
9 {} {0.420897872625 0.793357013031 0.668169008971} F2 79 0.0 1
9 {} {0.579153757211 0.795503604191 0.565196430048} 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
@data
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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