iterations/neb0_image09_iter39.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 {} {0.849560913049 0.307991232942 0.0625262755642} Si1 1 0.0 1
14 {} {0.850203997874 0.385315614776 0.444320923076} Si2 2 0.0 1
14 {} {0.0995112204829 0.307664801291 0.192501256633} Si3 3 0.0 1
14 {} {0.0996134069586 0.383620466845 0.317727979689} Si4 4 0.0 1
14 {} {0.85996875861 0.542856834617 0.439739955155} Si5 5 0.0 1
14 {} {0.10383979208 0.537852499378 0.305099245225} Si6 6 0.0 1
14 {} {0.847667851186 0.459048011104 0.0665368192647} Si7 7 0.0 1
14 {} {0.845903912203 0.230016461139 0.442227514081} Si8 8 0.0 1
14 {} {0.0994504223001 0.458696899615 0.192433227045} Si9 9 0.0 1
14 {} {0.0956542579516 0.229224655669 0.313634137881} Si10 10 0.0 1
8 {} {0.336470668767 0.592436669094 0.523069968032} O1 11 0.0 1
14 {} {0.349790088084 0.659547540638 0.518055289055} Si11 12 0.0 1
8 {} {0.113094645873 0.589474626024 0.208420791588} O2 13 0.0 1
1 {} {0.0128711175292 0.594372815558 0.149003806351} H1 14 0.0 1
8 {} {0.334862320888 0.178123866696 0.540313694226} O3 15 0.0 1
1 {} {0.933751599461 0.175327886304 0.600987108876} H2 16 0.0 1
8 {} {0.0845668858367 0.177486914559 0.215914835241} O4 17 0.0 1
1 {} {0.18357376873 0.173926007393 0.155796213139} H3 18 0.0 1
14 {} {0.850139159248 0.308248446498 0.565144431757} Si12 19 0.0 1
14 {} {0.849458129769 0.384673586348 0.938931806773} Si13 20 0.0 1
14 {} {0.0998432199089 0.309611556373 0.694686573792} Si14 21 0.0 1
14 {} {0.10059436107 0.388264753478 0.813141609273} Si15 22 0.0 1
14 {} {0.852458823785 0.537562038832 0.951026746843} Si16 23 0.0 1
14 {} {0.103624568201 0.543149339143 0.820720622305} Si17 24 0.0 1
14 {} {0.851206231218 0.46439172854 0.560155144179} Si18 25 0.0 1
14 {} {0.845956780242 0.229310362621 0.942557230065} Si19 26 0.0 1
14 {} {0.101273745592 0.46666446768 0.690327607322} Si20 27 0.0 1
14 {} {0.0961497325315 0.230508808285 0.814927740025} Si21 28 0.0 1
8 {} {0.363916605649 0.589446861137 0.0467592364367} O5 29 0.0 1
1 {} {0.263574162082 0.59415182844 0.106837767111} H4 30 0.0 1
8 {} {0.109366783316 0.604377114458 0.781241897887} O6 31 0.0 1
1 {} {0.109016997454 0.626196126392 0.703478526702} H5 32 0.0 1
8 {} {0.334853709144 0.177809805601 0.0410580607639} O7 33 0.0 1
1 {} {0.933877564403 0.174118994589 0.100990256185} H6 34 0.0 1
8 {} {0.0849660522612 0.179991518281 0.713834909331} O8 35 0.0 1
1 {} {0.184545235494 0.176087616145 0.654130677098} H7 36 0.0 1
14 {} {0.349596781339 0.308007399814 0.0626333900784} Si22 37 0.0 1
14 {} {0.350113159568 0.385068881359 0.443513339958} Si23 38 0.0 1
14 {} {0.599631241022 0.30820021161 0.192450989506} Si24 39 0.0 1
14 {} {0.600687609115 0.384094600087 0.318182439734} Si25 40 0.0 1
14 {} {0.352137374673 0.541183469284 0.435193232971} Si26 41 0.0 1
14 {} {0.607182744244 0.541864911179 0.311722989127} Si27 42 0.0 1
14 {} {0.353898973443 0.458921742424 0.0689565917834} Si28 43 0.0 1
14 {} {0.345511564758 0.22968947983 0.442074017194} Si29 44 0.0 1
14 {} {0.602527497025 0.461065885387 0.19925161101} Si30 45 0.0 1
14 {} {0.59579530119 0.22976074017 0.313870832924} Si31 46 0.0 1
8 {} {0.874436518439 0.591004611533 0.53980145977} O9 47 0.0 1
1 {} {0.951599358186 0.62205885669 0.532831146971} H8 48 0.0 1
8 {} {0.616672667595 0.591466652922 0.210004511313} O10 49 0.0 1
1 {} {0.515039444414 0.595599225711 0.151397671691} H9 50 0.0 1
8 {} {0.834604794635 0.178563951404 0.54074070749} O11 51 0.0 1
1 {} {0.433882867113 0.174726451283 0.600564515533} H10 52 0.0 1
8 {} {0.585028702458 0.178116480026 0.21587942663} O12 53 0.0 1
1 {} {0.684004485057 0.174469084474 0.155751975791} H11 54 0.0 1
14 {} {0.349101746891 0.307971845109 0.564773202423} Si32 55 0.0 1
14 {} {0.351160664009 0.384883596821 0.939734341493} Si33 56 0.0 1
14 {} {0.599452264864 0.308750231371 0.693559200985} Si34 57 0.0 1
14 {} {0.60016786345 0.386864234091 0.812212941866} Si35 58 0.0 1
14 {} {0.353946483821 0.53713557068 0.953488521094} Si36 59 0.0 1
14 {} {0.600979580882 0.541689129762 0.818742835121} Si37 60 0.0 1
14 {} {0.351598827711 0.464117164891 0.560303939724} Si38 61 0.0 1
14 {} {0.346206232587 0.229302930526 0.942688402434} Si39 62 0.0 1
14 {} {0.601467586507 0.465004268277 0.690804575689} Si40 63 0.0 1
14 {} {0.595992585531 0.230012898763 0.81460210053} Si41 64 0.0 1
8 {} {0.861465508639 0.590099057246 0.0438643049268} O13 65 0.0 1
1 {} {0.762858562563 0.594561063777 0.105625039222} H12 66 0.0 1
8 {} {0.595941473616 0.597141366769 0.743824308896} O14 67 0.0 1
14 {} {0.589828964518 0.662748628754 0.744337742455} Si42 68 0.0 1
8 {} {0.834867066061 0.177807279968 0.040893730543} O15 69 0.0 1
1 {} {0.433850866828 0.174286887591 0.10120896645} H13 70 0.0 1
8 {} {0.58475494322 0.179223804898 0.714277329273} O16 71 0.0 1
1 {} {0.684100580018 0.175652567798 0.654265164935} H14 72 0.0 1
7 {} {0.443926186603 0.68887160812 0.645362201505} N 73 0.0 1
1 {} {0.440003471803 0.752354507649 0.650738350074} H16 74 0.0 1
9 {} {0.786560168809 0.680476914405 0.720261067125} F4 75 0.0 1
9 {} {0.264945842508 0.68222049373 0.392383752339} F5 76 0.0 1
9 {} {0.544332840777 0.679607336656 0.88265010844} F3 77 0.0 1
9 {} {0.140766830597 0.662494446007 0.586204991162} F1 78 0.0 1
9 {} {0.436286497436 0.791081771872 0.660536892943} F2 79 0.0 1
9 {} {0.553950472055 0.658663300675 0.453826605833} 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}}}
@end
@data
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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@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
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end