lattice
Specify a set of lattice vectors according to cell parameters, cell angles and bravais lattice type. For example, the diamond crystal can be constructed:
structure(
fractional = [[C, 0.0, 0.0, 0.0 ],
[C, 0.25, 0.25, 0.25]]
lattice(a = 3.57 angstrom
bravais = fcc)
)
Options
a

Lattice parameter a
 The type is quantity
 There is no default value.
alpha

Lattice angle alpha
 The type is quantity
 There is no default value.
b

Lattice parameter b
 The type is quantity
 There is no default value.
beta

Lattice angle beta
 The type is quantity
 There is no default value.
bravais

Specifies the Bravais lattice.
The lattice parameters supplied must be exactly satisfy the bravais type. For example, when specifying a fcc cell, only the a option should be given:
structure( fractional = [[C, 0.0, 0.0, 0.0 ], [C, 0.25, 0.25, 0.25]] lattice(a = 3.57 angstrom bravais = fcc) )
In some instances, there are multiple conventions with which one can define the bravais lattice vectors. For all lattices, we follow the conventions set out in Highthroughput electronic band structure calculations: Challenges and tools. Consistent with the paper, the basecentred orthorhombic lattice is defined according to the Cconvention. That is, the cell has the translation in the ab plane (space groups beginning with C) rather than bc plane. The basecentred monoclinic lattice is also defined according to the Cconvention, and the rhombohedral lattice is defined according to the rhombohedral setting. Additional details relating to other convention choices can be found on the AFLOW database.
 The type is string
 There is no default value.
 The value must be one of:
triclinic
 The triclinic lattice is defined by the lattice parameters \((a, b, c)\) and angles \((\alpha, \beta, \gamma)\). There are no restrictions on the choice of lattice parameters and angles for the triclinic lattice. It can therefore be used to define any Bravais lattice type, however \(c^2 \leq c_x^2 + c_y^2\), where \(c_x = c\cos(\beta)\) and \(c_y = c (\cos(\alpha)  \cos(\beta) \cos(\gamma) / \sin(\gamma)) \).monoclinic
 The conventional monoclinic unit cell is defined by primitive vectors, \(a\), \(b\) and \(c\), and the angle \(\alpha\). One of the lattice vectors is perpendicular to the other two. We choose the unique axis to be along vector \(\mathbf{a}\) with length \(a\). The ordering of the lattice follows as: \(a,b \leq c \), \(\alpha \lt 90^\circ\) and \( \beta = \gamma = 90^\circ\).base_centred_monoclinic
 The basecentred monoclinic unit cell is defined by primitive vectors, \(a\), \(b\) and \(c\), and the angle \(\alpha\).orthorhombic
 The orthorhombic lattice is defined by the lattice parameters, \(a\), \(b\) and \(c\). The ordering of the conventional lattice follows as: \(a \lt b \lt c \).base_centred_orthorhombic
 The basecentred orthorhombic lattice is defined by the lattice parameters, \(a\), \(b\) and \(c\). The orientation of the lattice vectors is only considered for centring in the C plane.body_centred_orthorhombic
 The bodycentred orthorhombic lattice is defined by the lattice parameters, \(a\), \(b\) and \(c\).face_centred_orthorhombic
 The facecentred orthorhombic lattice is defined by the lattice parameters, \(a\), \(b\) and \(c\).tetragonal
 The tetragonal lattice is defined by the lattice parameters, \(a\) and \(c\).body_centred_tetragonal
 The bodycentred tetragonal lattice is defined by the lattice parameters, \(a\) and \(c\).hexagonal
 The hexagonal lattice is defined by the lattice parameters, \(a\) and \(c\).rhombohedral
 The rhombohedral lattice can be defined in two ways. As a trigonal lattice with additional translational vectors (hexagonal setting), or as a simple lattice with primitive vectors of equal length and equal angles (rhombohedral setting). We use the rhombohedral setting, which is defined by the lattice parameter \(a\) (sometimes reported as \(a'\)) and angle \(\alpha\).cubic
 The cubic lattice is defined by the lattice parameter, \(a\).fcc
 The facecentred lattice is defined by the lattice parameter, \(a\).bcc
 The bodycentred lattice is defined by the lattice parameter, \(a\).
c

Lattice parameter c
 The type is quantity
 There is no default value.
gamma

Lattice angle gamma
 The type is quantity
 There is no default value.