./iterations/neb0_image02_iter25.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image02
@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 {} {0.848091293776 0.306888209938 0.0631959437727} Si1 1 0.0 1
14 {} {0.8484017577 0.385083108352 0.444696784191} Si2 2 0.0 1
14 {} {0.0979834005748 0.306846068359 0.193046340626} Si3 3 0.0 1
14 {} {0.098210321318 0.383032281887 0.317936291837} Si4 4 0.0 1
14 {} {0.854811141968 0.541091460989 0.435595758409} Si5 5 0.0 1
14 {} {0.103515591193 0.537269379399 0.308197603146} Si6 6 0.0 1
14 {} {0.848855501069 0.458169798948 0.0652797237866} Si7 7 0.0 1
14 {} {0.844557809473 0.229082799521 0.442038100886} Si8 8 0.0 1
14 {} {0.09930344021 0.458243850833 0.192903302323} Si9 9 0.0 1
14 {} {0.0945061967863 0.228388608993 0.314152467454} Si10 10 0.0 1
8 {} {0.362647218168 0.59393388483 0.518508649634} O1 11 0.0 1
14 {} {0.337100508352 0.657357453555 0.524070869612} Si11 12 0.0 1
8 {} {0.111621402095 0.589572658586 0.212204490852} O2 13 0.0 1
1 {} {0.0119140715927 0.593280172316 0.151841148906} H1 14 0.0 1
8 {} {0.333650977542 0.177714248119 0.541373821678} O3 15 0.0 1
1 {} {0.932848619081 0.174657580136 0.601815176928} H2 16 0.0 1
8 {} {0.0834063117821 0.176721656815 0.21598642784} O4 17 0.0 1
1 {} {0.182469757738 0.173238305873 0.155856636107} H3 18 0.0 1
14 {} {0.848329761338 0.30750288419 0.564415200966} Si12 19 0.0 1
14 {} {0.849151894882 0.383352921424 0.939019602505} Si13 20 0.0 1
14 {} {0.0982896422249 0.30777252711 0.693531976108} Si14 21 0.0 1
14 {} {0.0992249022483 0.385754880158 0.812153958689} Si15 22 0.0 1
14 {} {0.848292528234 0.536946546323 0.948942706564} Si16 23 0.0 1
14 {} {0.0984162519275 0.541388615166 0.823208472661} Si17 24 0.0 1
14 {} {0.849917907053 0.463947540671 0.562367835985} Si18 25 0.0 1
14 {} {0.844622511361 0.22832069687 0.94266802813} Si19 26 0.0 1
14 {} {0.0988317504682 0.464395504858 0.692892793833} Si20 27 0.0 1
14 {} {0.0946285359748 0.229158997116 0.814962948613} Si21 28 0.0 1
8 {} {0.36165311379 0.588669204723 0.0463025946229} O5 29 0.0 1
1 {} {0.261712474219 0.593325979113 0.106053281945} H4 30 0.0 1
8 {} {0.118905117794 0.598214927549 0.746699617772} O6 31 0.0 1
1 {} {0.0269927009414 0.622110576076 0.736280583173} H5 32 0.0 1
8 {} {0.333471922637 0.176696407141 0.0411035739657} O7 33 0.0 1
1 {} {0.932608418796 0.173321333686 0.101344260082} H6 34 0.0 1
8 {} {0.0836693710018 0.17822643858 0.714762683814} O8 35 0.0 1
1 {} {0.183058484607 0.174803627272 0.654739102947} H7 36 0.0 1
14 {} {0.347980046002 0.306863032291 0.0632463926493} Si22 37 0.0 1
14 {} {0.348697348688 0.384814725134 0.444250641452} Si23 38 0.0 1
14 {} {0.598037709826 0.306853846734 0.192898847238} Si24 39 0.0 1
14 {} {0.598854931677 0.383000946865 0.31776790324} Si25 40 0.0 1
14 {} {0.354980795062 0.540112277738 0.434262010163} Si26 41 0.0 1
14 {} {0.605578281171 0.537660004977 0.308113642443} Si27 42 0.0 1
14 {} {0.349917037682 0.458113613807 0.066100459775} Si28 43 0.0 1
14 {} {0.344617835775 0.228920845229 0.441941522395} Si29 44 0.0 1
14 {} {0.600050506901 0.458437454942 0.193696598336} Si30 45 0.0 1
14 {} {0.594580765372 0.228405386361 0.314018655698} Si31 46 0.0 1
8 {} {0.847604023227 0.595178760414 0.521544521848} O9 47 0.0 1
1 {} {0.942636962279 0.621019721615 0.520587848436} H8 48 0.0 1
8 {} {0.613823615849 0.589338356872 0.210767052945} O10 49 0.0 1
1 {} {0.512976288378 0.593328354753 0.151253661659} H9 50 0.0 1
8 {} {0.833552991545 0.177942734943 0.541646282882} O11 51 0.0 1
1 {} {0.432829959886 0.174412460757 0.601607527329} H10 52 0.0 1
8 {} {0.583642305347 0.176725109453 0.215890162537} O12 53 0.0 1
1 {} {0.68261334546 0.173257756015 0.155670931785} H11 54 0.0 1
14 {} {0.348121641779 0.307297867776 0.564406706472} Si32 55 0.0 1
14 {} {0.349007129728 0.383390523275 0.939393897211} Si33 56 0.0 1
14 {} {0.598235483701 0.3076472577 0.693335233932} Si34 57 0.0 1
14 {} {0.599052404485 0.385551209097 0.812369853674} Si35 58 0.0 1
14 {} {0.348346758624 0.536613796042 0.950127435278} Si36 59 0.0 1
14 {} {0.596888431249 0.539859548141 0.823564470711} Si37 60 0.0 1
14 {} {0.3495018013 0.463476293696 0.563243744525} Si38 61 0.0 1
14 {} {0.344502220693 0.228299108967 0.942763109882} Si39 62 0.0 1
14 {} {0.599938099179 0.464065540186 0.692591493515} Si40 63 0.0 1
14 {} {0.594548980023 0.229085498075 0.815023603947} Si41 64 0.0 1
8 {} {0.862219558257 0.589281259111 0.0444720788814} O13 65 0.0 1
1 {} {0.762320623412 0.593450302015 0.104634828129} H12 66 0.0 1
8 {} {0.592002157047 0.594671128028 0.742341876412} O14 67 0.0 1
14 {} {0.602312336327 0.658609934706 0.742239795072} Si42 68 0.0 1
8 {} {0.833658801489 0.176748373812 0.0410758473989} O15 69 0.0 1
1 {} {0.432516552704 0.173236656889 0.101263886034} H13 70 0.0 1
8 {} {0.583552495141 0.17813536405 0.714880538156} O16 71 0.0 1
1 {} {0.682930934541 0.174794256951 0.654798185564} H14 72 0.0 1
7 {} {0.46363355379 0.68251407248 0.636238122974} N 73 0.0 1
1 {} {0.456334396011 0.723679729441 0.639483773437} H16 74 0.0 1
9 {} {0.805514084069 0.673626015261 0.721379252865} F4 75 0.0 1
9 {} {0.378241608928 0.679464964336 0.389667285079} F5 76 0.0 1
9 {} {0.558868809558 0.68102456643 0.876707757744} F3 77 0.0 1
9 {} {0.131338355885 0.669637377274 0.546122795364} F1 78 0.0 1
9 {} {0.433172977861 0.792448417564 0.660190837292} F2 79 0.0 1
9 {} {0.570635093475 0.778958717858 0.546521496925} F6 80 0.0 1
@end
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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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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key 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
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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