spinw.unit_cell property#

Sub fields#

r: Positions of the atoms in the unit cell, stored in a matrix with dimensions of \([3\times n_{atom}]\), values are in lattice units.
S: Spin quantum number of the atoms, stored in a row vector with \(n_{atom}\) number of elements, non-magnetic atoms have S=0.
label: Label of the atom, strings stored in a \([1\times n_{atom}]\) cell.
color: Color of the atom stored in a matrix with dimensions of \([3\times n_{atom}]\), where every column defines an RGB color with values between 0 and 255.
ox: Oxidation number of the atom, stored in a \([1\times n_{atom}]\) matrix.
occ: Site occupancy in a \([1\times n_{atom}]\) matrix.
b: Scattering length of the atoms for neutron and x-ray stored in a \([2\times n_{atom}]\) matrix, first row is neutron, second row is for x-ray.
ff: Form factor of the site stored in a \([2\times 9\times n_{atom}]\) matrix, first row is the magnetic form factor for neutrons, the second row is the charge form factor for x-ray cross section.
Z: Atomic number in a row vector.
A: Atomic mass (N+Z) for isotopes and -1 for natural distribution of isotopes stored in a row vector.
biso: Isotropic displacement factors in units of Å\(^2\). Definition is the same as in FullProf, defining the Debye-Waller factor as \(W(d) = 1/8*b_{iso}/d^2\) which is included in the structure factor as \(\exp(-2W(d))\).