usage: ase build [-h] [-M M1,M2,...] [--modify ...] [-V VACUUM] [-v VACUUM0]
                 [--unit-cell CELL] [--bond-length LENGTH]
                 [-x {sc,fcc,bcc,hcp,diamond,zincblende,rocksalt,cesiumchloride,fluorite,wurtzite}]
                 [-a LENGTH] [--orthorhombic] [--cubic] [-r REPEAT] [-g]
                 [--periodic]
                 formula/input-file [output]

Build an atom, molecule or bulk structure.

Atom:

    ase build <chemical symbol> ...

Molecule:

    ase build <formula> ...

where <formula> must be one of the formulas known to ASE (see here:
https://ase-lib.org/ase/build/build.html#molecules).

Bulk:

    ase build -x <crystal structure> <formula> ...

Examples --------

    ase build Li  # lithium atom
    ase build Li -M 1  # ... with a magnetic moment of 1
    ase build Li -M 1 -V 3.5 # ... in a 7x7x7 Ang cell
    ase build H2O  # water molecule
    ase build -x fcc Cu -a 3.6  # FCC copper

positional arguments:
  formula/input-file    Chemical formula or input filename.
  output                Output file.

options:
  -h, --help            show this help message and exit
  -M M1,M2,..., --magnetic-moment M1,M2,...
                        Magnetic moments. Use "-M 1" or "-M 2.3,-2.3"
  --modify ...          Modify atoms with Python statement. Example:
                        --modify="atoms.positions[-1,2]+=0.1"
  -V VACUUM, --vacuum VACUUM
                        Amount of vacuum to add around isolated atoms (in
                        Angstrom)
  -v VACUUM0, --vacuum0 VACUUM0
                        Deprecated. Use -V or --vacuum instead
  --unit-cell CELL      Unit cell in Angstrom. Examples: "10.0" or "9,10,11"
  --bond-length LENGTH  Bond length of dimer in Angstrom
  -x {sc,fcc,bcc,hcp,diamond,zincblende,rocksalt,cesiumchloride,fluorite,wurtzite}, --crystal-structure {sc,fcc,bcc,hcp,diamond,zincblende,rocksalt,cesiumchloride,fluorite,wurtzite}
                        Crystal structure
  -a LENGTH, --lattice-constant LENGTH
                        Lattice constant or comma-separated lattice constantes
                        in Angstrom
  --orthorhombic        Use orthorhombic unit cell
  --cubic               Use cubic unit cell
  -r REPEAT, --repeat REPEAT
                        Repeat unit cell. Use "-r 2" or "-r 2,3,1"
  -g, --gui             open ase gui
  --periodic            make structure fully periodic
