MAXRD SYMBOL

SynthesiseStructure

SynthesiseStructure[entities,{A,B,C},label]
assembles entities to a structure with size A×B×C to be named label.

SynthesiseStructure[domain,label,map]
assembles the domain to a structure called label with map associating the domain identifiers with crystal labels.

SynthesiseStructure[X]
creates a crystal with a single atom at the origin of the chemical element X.

SynthesiseStructure[X,{a,b,c,α,β,γ},sg,label]
creates a crystal with a single element X with given lattice parameters {a,b,c,α,β,γ} and space group sg, stored under label.

Details and OptionsDetails and Options

  • Input parameter entities should be a list containing one or more of the following items (as strings): chemical elements, the literal keyword "Void" and/or crystals (keys of $CrystalData). Using chemical symbols will create cubic “dummy” cells with a single atom at the origin.
  • map may be omitted if the domain identifiers have already been replaced by entity labels. Unresolved integers will be mapped to "Void".
  • domain should be on the same form as produced by ConstructDomains. The map parameter can be omitted if the domain already contains crystal labels. Different domains can map to the same crystal while differentiating any rotations.
  • Options include:
  • "Padding"Falsewhether to pad structure internally with empty cells
    "SelectionMethod""Sequential"method for choosing items from the input blocks
  • In addition to rotation options (see also the tutorial Using the rotation options):
  • "RotationAnchorReference""DomainCentroid"which point to perform rotation about
    "RotationAnchorShift"{0, 0, 0}translation of the anchor point
    "RotationAxes"IdentityMatrix[3]three vectors defining the rotation axes
    "RotationMap"<||>execute rotations of domains
  • The crystal items in blocks are duplicated until there are at least units. The option "SelectionMethod" supports the following settings:
  • "Random"at each lattice position of the structure, a random entity is drawn
    "Sequential"entities repeat in the order the are input
    "Shuffled"entities have the same relative ratio as input, but arranged randomly
  • If "Padding"True, the entities are not placed “edge-to-edge”, but with a void between them equal to the size of each block.
  • If "OverlapPrecedence" is set to "Host" the blocks placed first will effectively be kept if another block has overlapping atoms. If set to "Guest", the most recently placed blocks will be kept. By default no measure is taken for detecting or removing overlapping atoms.