iterations/neb0_image04_iter50.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image04
@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 {} {0.848339578534 0.307072582292 0.0630080185905} Si1 1 0.0 1
14 {} {0.848819486532 0.385142371108 0.444742694493} Si2 2 0.0 1
14 {} {0.098312192829 0.307007234243 0.193027928294} Si3 3 0.0 1
14 {} {0.0985835780716 0.383162175195 0.317905130424} Si4 4 0.0 1
14 {} {0.855786585627 0.541173224361 0.436733779529} Si5 5 0.0 1
14 {} {0.103769665269 0.537491606625 0.307443698516} Si6 6 0.0 1
14 {} {0.849695879871 0.458700198137 0.064523971698} Si7 7 0.0 1
14 {} {0.845023436132 0.229288787201 0.442201510689} Si8 8 0.0 1
14 {} {0.0995927320096 0.458451325677 0.193132407583} Si9 9 0.0 1
14 {} {0.0948821913693 0.228541667296 0.313902212145} Si10 10 0.0 1
8 {} {0.354021218444 0.593151120126 0.520531171073} O1 11 0.0 1
14 {} {0.336889833626 0.658324910225 0.522939475024} Si11 12 0.0 1
8 {} {0.111429714191 0.589588008201 0.211642117002} O2 13 0.0 1
1 {} {0.0116821910224 0.593483980269 0.151314138751} H1 14 0.0 1
8 {} {0.333980668634 0.177892333859 0.54120160671} O3 15 0.0 1
1 {} {0.933107886567 0.174695560423 0.601564338729} H2 16 0.0 1
8 {} {0.0836669991605 0.176898590609 0.215939903112} O4 17 0.0 1
1 {} {0.182701937725 0.173275249497 0.155863503987} H3 18 0.0 1
14 {} {0.84874747078 0.307664868552 0.564501724001} Si12 19 0.0 1
14 {} {0.849090705786 0.383581317991 0.938994032058} Si13 20 0.0 1
14 {} {0.0988041711915 0.308161102743 0.693800025692} Si14 21 0.0 1
14 {} {0.0994694320469 0.386417951191 0.81229069134} Si15 22 0.0 1
14 {} {0.849829416309 0.537688629908 0.948572117137} Si16 23 0.0 1
14 {} {0.101195883582 0.541647225798 0.823381304405} Si17 24 0.0 1
14 {} {0.850076988479 0.464023112924 0.562634947421} Si18 25 0.0 1
14 {} {0.844984078117 0.228473045786 0.942735124553} Si19 26 0.0 1
14 {} {0.099205560744 0.465360915778 0.693430891337} Si20 27 0.0 1
14 {} {0.095082488174 0.22933712102 0.81485387955} Si21 28 0.0 1
8 {} {0.36246108793 0.588649756713 0.0469361445529} O5 29 0.0 1
1 {} {0.262395044772 0.593814953897 0.106237274174} H4 30 0.0 1
8 {} {0.127450296659 0.598819058395 0.752668884546} O6 31 0.0 1
1 {} {0.0304698193523 0.622595784682 0.734523532025} H5 32 0.0 1
8 {} {0.333791136482 0.176935312427 0.041112158209} O7 33 0.0 1
1 {} {0.932896140742 0.173374770419 0.101185335409} H6 34 0.0 1
8 {} {0.0839915542188 0.178549975353 0.714493847223} O8 35 0.0 1
1 {} {0.183428100991 0.174923791946 0.654575741076} H7 36 0.0 1
14 {} {0.348314105886 0.307056561327 0.0630173168291} Si22 37 0.0 1
14 {} {0.348702057061 0.385361754722 0.444645875817} Si23 38 0.0 1
14 {} {0.598304469869 0.307023695541 0.192941816201} Si24 39 0.0 1
14 {} {0.598917931673 0.383175243175 0.317905886944} Si25 40 0.0 1
14 {} {0.354230817328 0.53989678223 0.433966472451} Si26 41 0.0 1
14 {} {0.605807975362 0.538321399508 0.30838677293} Si27 42 0.0 1
14 {} {0.350207562415 0.458215630991 0.0662572835591} Si28 43 0.0 1
14 {} {0.34500244043 0.229111647027 0.442035202444} Si29 44 0.0 1
14 {} {0.600737831112 0.458839631479 0.194081114414} Si30 45 0.0 1
14 {} {0.595054509674 0.228625808618 0.313927272994} Si31 46 0.0 1
8 {} {0.85396695239 0.593828036273 0.526360010664} O9 47 0.0 1
1 {} {0.940700023699 0.622202391069 0.519796624293} H8 48 0.0 1
8 {} {0.614347047584 0.589783640169 0.211157878869} O10 49 0.0 1
1 {} {0.513122292862 0.593962805926 0.152124444303} H9 50 0.0 1
8 {} {0.833808929783 0.178120867352 0.541477484744} O11 51 0.0 1
1 {} {0.433178530574 0.174396622245 0.601325197808} H10 52 0.0 1
8 {} {0.583967969757 0.17702321383 0.215878346603} O12 53 0.0 1
1 {} {0.682934274004 0.173417501728 0.155739625342} H11 54 0.0 1
14 {} {0.348527211991 0.307652873434 0.564181406266} Si32 55 0.0 1
14 {} {0.349360570661 0.38361240963 0.939418208249} Si33 56 0.0 1
14 {} {0.598504890955 0.307915288373 0.693555456409} Si34 57 0.0 1
14 {} {0.599016727577 0.385891768333 0.812245784962} Si35 58 0.0 1
14 {} {0.348984233902 0.536704957681 0.951426552858} Si36 59 0.0 1
14 {} {0.596658619737 0.539982774567 0.82339246564} Si37 60 0.0 1
14 {} {0.349069854544 0.464152304225 0.56282881895} Si38 61 0.0 1
14 {} {0.345029617286 0.228441765229 0.942801876004} Si39 62 0.0 1
14 {} {0.599472723063 0.464436290298 0.692482242007} Si40 63 0.0 1
14 {} {0.594993502196 0.22922532991 0.814774011913} Si41 64 0.0 1
8 {} {0.861633660331 0.58953810287 0.0448651439169} O13 65 0.0 1
1 {} {0.761826374914 0.594182465932 0.10507525187} H12 66 0.0 1
8 {} {0.595194307545 0.595013466378 0.743452504575} O14 67 0.0 1
14 {} {0.602841057766 0.660110252293 0.740073329464} Si42 68 0.0 1
8 {} {0.833903094704 0.176971968946 0.041047530981} O15 69 0.0 1
1 {} {0.432818062807 0.173353520339 0.101208343096} H13 70 0.0 1
8 {} {0.583890789398 0.178348285494 0.714699607886} O16 71 0.0 1
1 {} {0.683253066785 0.174835841238 0.654680882116} H14 72 0.0 1
7 {} {0.466939831404 0.685006709299 0.631443548984} N 73 0.0 1
1 {} {0.436606673369 0.745701653279 0.654245884933} H16 74 0.0 1
9 {} {0.804374806349 0.674661879369 0.72056697379} F4 75 0.0 1
9 {} {0.361045152126 0.679149482251 0.385840818615} F5 76 0.0 1
9 {} {0.557146769358 0.680182405052 0.875984528237} F3 77 0.0 1
9 {} {0.131007905719 0.668498386494 0.549743955632} F1 78 0.0 1
9 {} {0.415219228725 0.783689860886 0.677601306808} F2 79 0.0 1
9 {} {0.593763061531 0.745451412959 0.511045026349} 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