Diamond中文指南

-DiamondE-mail:[e-mail]14-DiamondDiamondNaClNaClNaClFm-3m(225)a=5.64ÅNa:4a,Cl:4b123456File|NewOK14Diamond1NewStructureCrystalStructurewithcellandSpacegroupCelllength5.64SpacegroupNaClFm-3m(225)BrowseFm-3m(225)Fm-3m(225)OK14AtomicparametersCompletingthenewstructureAssistantStartstructurepicture;Launchthestructurepicturecreationassistant;CreatestructurepictureautomaticlyStartstructurepictureDiamond1Structure1Picture1NaClStructure|AtomicParametersInsertElementNaSymbolOxidationS.O.FNaClNaCl11Position4aAppendElement14ClPosition4bBuild|Fill|unitcellNaClMove|Rotatealongx/yaxisDiamondPicture|LayoutBackgroundBackgroundPicture1Applynow14Picture|AtomDesignsAtomGroupDesignsStyleandcolorsStyleSolid/Empty/BoundaryellipseFixColorNaClModelandRadiiGlobal/IndividualStandard(BallandStick-RadiiRadius[Å]forthe“Standard”Picture|CellEdgesDesignCellEdgesDesignShowtheunitcellaxisa,b,ca,b,cObjects|CoordinateSystemCoordinateSystemDisplayCoordinateSystemOKNaClCl-Na+Cl-NaClBuild|Polyhedra|AddPolyhedraAddPolyhedraCentralatomgroupsNaNa+LigandatomgroupsClCl-FixedRmin[Å]Rmax[Å]14DesignPolyhedraDesignStyleandcolorsOthersLigandatomreducing1=11OKNa+Move|NotrackingNa+Build|Polyhedra|AddPolyhedraAddPolyhedraCentralatomgroupsLigandatomgroupsCl14OKEscMove|NotrackingFile|Saveas|SaveDocumentasFile|Saveas|SaveStructureasDiamond3document(*.diamdoc)DemoFile|Saveas|SaveGraphicsas.bmp.jpg14c601.CIF2c60c603Addatoms4dummy56File|OpenC:\ProgramFiles\DiamondTutorialAllFiles(*.*)CIF(*.CIF)c60FileImportAssistantFileFormatFileCrystallographicInformationFile(CIF)PictureCreationIfthedatasetisacrystalCreateablankpicturec60S1252286picture1Databriefc60Build|Fill|unitcellc60c6060cc60c60Build|ConnectAtomscc60CompleteFragmentsc60c60Picture|BondDesignBondGroupDesignsc-c14c60Build|AddatomsAddatomscOKcCompleteFragmentscc60(cBuild|CoordinationSpheresCoordinationSpheresApplynowc60)c60c60c60c60NoTrackingStructure|InsertAtomInsertAtomdummycOKc60Rmax[Å]3Tools|MeasureDistancesdummy3.6119ÅRmax[Å]3.61194BorderWeight0AddPolyhedraAngleepsilon[deg],usedtoextendtrianglestohigherpolygons10c60c60dummydummyc60Structure|InsertAtomdummy14CompleteFragmentsc60dummydummyRmin[Å]Rmax[Å]Build|ConnectivityConnectivitySelectatomgrouppair(s)tobeconnectedc?dummyStatisticConnectivityRmin[Å]Rmax[Å]Dmin[Å]Dmax[Å]Dmin[Å]0.5Dmax[Å]1.5OKBuild|Polyhedra|AddPolyhedraAddPolyhedraGeneric(spheresfromconnectivitylist)Centralatomgroups?dummyLigandatomgroupsC14OKdummydummyStructure|AtomicParametersAtomicParametersdummyElementAcdummyCompleteFragmentsdummydummyc60dummyBc60141Filter2FixedSpheresDiamondFile|OpenC:\ProgramFiles\DiamondTutorialCIF(*.CIF)faujasite(),Picture,Fd-3m(227)12CIFDiamondCIF2Structure|Space-groupSpace-groupFd-3m(227)+Fd-3m(227)Fd-3m(22701)DiamondFilterBuild|FilterFilterAtomgroupsSiAlBravaistranslations1:+(0,0,0)14OKPictureFFilterAddAtomsSiAlOKCompleteFragmentsConnectivityDmax3.2Picture|BondDesignsSiAl-SiAlPicture|ViewingdirectionViewingdirectionhkl1,”set”dummyConnectivitySiAl?dummyDmax4.95dummySiAl12dummyConnectivitySiAldummyDmaxdummySiAldummyc60CompleteFragmentsdummyDiamondFilterdummyBuild|FixedSpheresFixedSpheresRmax4ApplythisfunctiontoAllatomsinstructurepictureOKdummydummy14