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  • Installation and Setup
    • Dependencies
    • Installation
  • Run PyXtal executables
    • PyXtal_symmetry utility
    • PyXtal_main utility
      • A quick example of C60
      • 3D crystals
      • 2D and 1D crystals
      • Molecular crystals occupying general Wyckoff positions
      • Molecular crystals occupying special Wyckoff positions
      • How to define the molecules?
  • PyXtal as a library
    • Available Tools in PyXtal
      • pyxtal.symmetry.Group
      • pyxtal.symmetry.Wyckoff_position
      • pyxtal.molecule.pyxtal_molecule
      • pyxtal.lattice.Lattice
      • pyxtal.tolerance.Tol_matrix
    • Crystal structure generation
      • Loading the existing structures
      • Random 3D Atomic Crystals
      • Random 3D molecular crystals
      • Random sub-periodic crystals
    • Crystal structure manipulation
    • Advanced examples in random structure generation
      • Constraints on lattice and sites
      • Random molecular crystal without calling pyxtal_molecule
      • Random molecular crystal with constraints on torsion
      • Symmetry Compatibility in Molecular Crystals
    • 1D Representation (Experimental)
  • Background and Theory
    • Crystals and Structures
    • Periodicity, Lattices, and Unit Cells
    • Symmetry Operations
    • Groups
    • Symmetry Groups
      • Point Groups
      • Space Groups
    • Wyckoff Positions
    • Molecular Wyckoff Positions
    • Crystal File Formats
  • How PyXtal Works
    • Overview
    • User Input
    • Checking Compatibility
    • Lattice Generation
    • Generation of Wyckoff Positions
    • Checking Inter-atomic Distances
    • Merging and Checking Wyckoff Positions
    • Finding Valid Molecular Orientations
  • Group Settings
    • Space Group
    • Layer Group
    • Rod Group
    • Point Group
  • pyxtal package
  • Subpackages
    • pyxtal.database package
      • Submodules
        • pyxtal.database.collection module
        • pyxtal.database.element module
    • pyxtal.interface package
      • Submodules
        • pyxtal.interface.vasp module
        • pyxtal.interface.gulp module
  • Submodules
    • pyxtal.block_crystal module
    • pyxtal.crystal module
    • pyxtal.descriptor module
    • pyxtal.io module
    • pyxtal.lattice module
    • pyxtal.molecular_crystal module
    • pyxtal.molecule module
    • pyxtal.operations module
    • pyxtal.representation module
    • pyxtal.supergroup module
    • pyxtal.symmetry module
    • pyxtal.tolerance module
    • pyxtal.viz module
    • pyxtal.wyckoff_site module
    • pyxtal.wyckoff_split module
PyXtal
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  • pyxtal package »
  • pyxtal.database package
  • Edit on GitHub

pyxtal.database package¶

Submodules¶

  • pyxtal.database.collection module
  • pyxtal.database.element module
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