./iterations/neb0_image07_iter62.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image07
@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 {} {0.849238173818 0.30753515483 0.0630807538405} Si1 1 0.0 1
14 {} {0.849651589797 0.385242800625 0.444905307709} Si2 2 0.0 1
14 {} {0.0993180383615 0.307396445113 0.193155003334} Si3 3 0.0 1
14 {} {0.0996625264363 0.383595545662 0.318346596983} Si4 4 0.0 1
14 {} {0.857900421791 0.54074567472 0.438148220893} Si5 5 0.0 1
14 {} {0.104468900349 0.538199853934 0.3074818014} Si6 6 0.0 1
14 {} {0.852243118944 0.459005008528 0.064817825425} Si7 7 0.0 1
14 {} {0.845393553437 0.229658895267 0.442260839953} Si8 8 0.0 1
14 {} {0.100616545904 0.458963946479 0.194377195039} Si9 9 0.0 1
14 {} {0.095292105896 0.228919446526 0.313981089637} Si10 10 0.0 1
8 {} {0.368571419718 0.59646707263 0.514371529678} O1 11 0.0 1
14 {} {0.345275290649 0.661865135052 0.517134974044} Si11 12 0.0 1
8 {} {0.110658273794 0.589860147914 0.21083998693} O2 13 0.0 1
1 {} {0.0108388956391 0.593064288666 0.150222800894} H1 14 0.0 1
8 {} {0.334599539865 0.178443242281 0.540832860778} O3 15 0.0 1
1 {} {0.933452353195 0.175102589297 0.601323581149} H2 16 0.0 1
8 {} {0.0842950739578 0.177181329544 0.216099767169} O4 17 0.0 1
1 {} {0.183145337745 0.173713767017 0.15579975191} H3 18 0.0 1
14 {} {0.849445571204 0.307902436705 0.564859771319} Si12 19 0.0 1
14 {} {0.850512655974 0.384121745108 0.938923042335} Si13 20 0.0 1
14 {} {0.09968608229 0.309061995956 0.694147257085} Si14 21 0.0 1
14 {} {0.10022426289 0.387624000544 0.811519028003} Si15 22 0.0 1
14 {} {0.850350836811 0.537920515902 0.948855098585} Si16 23 0.0 1
14 {} {0.104536429856 0.542546622831 0.82754181614} Si17 24 0.0 1
14 {} {0.851009169584 0.463883334781 0.563000006461} Si18 25 0.0 1
14 {} {0.845435713477 0.228893605017 0.942664699574} Si19 26 0.0 1
14 {} {0.100078218088 0.466850513335 0.693676908456} Si20 27 0.0 1
14 {} {0.0956749583068 0.230069981554 0.814769518268} Si21 28 0.0 1
8 {} {0.3651266563 0.588628300631 0.047804678066} O5 29 0.0 1
1 {} {0.263563660562 0.594089538746 0.105632825176} H4 30 0.0 1
8 {} {0.144175024924 0.601084089619 0.764620091951} O6 31 0.0 1
1 {} {0.0528410249706 0.619659461565 0.720567265886} H5 32 0.0 1
8 {} {0.334331736476 0.177253670944 0.0410195112561} O7 33 0.0 1
1 {} {0.933364000094 0.17380992964 0.101080159173} H6 34 0.0 1
8 {} {0.0845566272966 0.179236093312 0.714355487783} O8 35 0.0 1
1 {} {0.183931492057 0.175654605519 0.654383927275} H7 36 0.0 1
14 {} {0.349024021747 0.307420930905 0.0629422409861} Si22 37 0.0 1
14 {} {0.349260679705 0.386487810054 0.445226814944} Si23 38 0.0 1
14 {} {0.598865449887 0.307722612161 0.193246536964} Si24 39 0.0 1
14 {} {0.599472601759 0.383992589021 0.318532362231} Si25 40 0.0 1
14 {} {0.357907912359 0.541761317444 0.433557443393} Si26 41 0.0 1
14 {} {0.609733994052 0.538306614608 0.307189418145} Si27 42 0.0 1
14 {} {0.351688270991 0.458108514456 0.0680726132935} Si28 43 0.0 1
14 {} {0.345295734882 0.229875749892 0.44209499706} Si29 44 0.0 1
14 {} {0.603634726972 0.459072195392 0.193398987804} Si30 45 0.0 1
14 {} {0.595342622432 0.229154680798 0.313991447363} Si31 46 0.0 1
8 {} {0.863136516989 0.59180681025 0.533288485093} O9 47 0.0 1
1 {} {0.936183594637 0.622630788291 0.515338226738} H8 48 0.0 1
8 {} {0.615089249598 0.590740352853 0.212509637536} O10 49 0.0 1
1 {} {0.513461038546 0.594090689443 0.153065735093} H9 50 0.0 1
8 {} {0.834349761994 0.178236461714 0.541013039382} O11 51 0.0 1
1 {} {0.433753518528 0.174861377879 0.600928444715} H10 52 0.0 1
8 {} {0.584549169472 0.177469449098 0.215937544023} O12 53 0.0 1
1 {} {0.683449427902 0.174026577087 0.155656900579} H11 54 0.0 1
14 {} {0.34892396412 0.30854532965 0.563923894359} Si32 55 0.0 1
14 {} {0.349455614881 0.384024981384 0.939563747759} Si33 56 0.0 1
14 {} {0.598762058476 0.308243168625 0.693538115638} Si34 57 0.0 1
14 {} {0.599529830494 0.386226911868 0.812368556245} Si35 58 0.0 1
14 {} {0.351521983167 0.536178508311 0.953467046784} Si36 59 0.0 1
14 {} {0.598107859503 0.539647849145 0.82447709859} Si37 60 0.0 1
14 {} {0.349284002673 0.465162178966 0.563160298424} Si38 61 0.0 1
14 {} {0.345498204911 0.228849621276 0.942808489641} Si39 62 0.0 1
14 {} {0.599746596619 0.464488507663 0.692209565928} Si40 63 0.0 1
14 {} {0.595319310656 0.229563238128 0.814623983153} Si41 64 0.0 1
8 {} {0.860504285847 0.590019724087 0.0446573805206} O13 65 0.0 1
1 {} {0.760801386156 0.594390379289 0.105040321821} H12 66 0.0 1
8 {} {0.596990536131 0.595245305065 0.745336775742} O14 67 0.0 1
14 {} {0.596029527478 0.659926129707 0.744628440233} Si42 68 0.0 1
8 {} {0.834444769867 0.177266483846 0.040840177458} O15 69 0.0 1
1 {} {0.43327035296 0.173871598234 0.101269670081} H13 70 0.0 1
8 {} {0.584583181765 0.178598331763 0.714618982876} O16 71 0.0 1
1 {} {0.683812029578 0.175255001218 0.654424661444} H14 72 0.0 1
7 {} {0.442879500308 0.68745228256 0.649314250925} N 73 0.0 1
1 {} {0.431807892884 0.75543974403 0.660978833292} H16 74 0.0 1
9 {} {0.790821188292 0.678906174403 0.714653093913} F4 75 0.0 1
9 {} {0.302081220074 0.680834216682 0.378348923736} F5 76 0.0 1
9 {} {0.545382249898 0.680527574132 0.879117343009} F3 77 0.0 1
9 {} {0.138530624614 0.667013644473 0.564203616162} F1 78 0.0 1
9 {} {0.429516747061 0.793865568151 0.664770707871} F2 79 0.0 1
9 {} {0.570774211045 0.685875557495 0.489315465504} 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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@end
@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
@end
@data
@end