vayesta.misc.solids

Submodules

vayesta.misc.solids.solids

vayesta.misc.solids.solids.bcc(atoms, a)[source]: Body-centered cubic. Li: 3.51 A

vayesta.misc.solids.solids.diamond(atoms=['C', 'C'], a=3.57)[source]: Silicon: a=5.431 A

vayesta.misc.solids.solids.graphene(atoms=['C', 'C'], a=2.46, c=20.0)[source]: hBN: a=2.5A hBeO: a=2.68A (VASP)

vayesta.misc.solids.solids.graphite(atoms=['C', 'C', 'C', 'C'], a=2.461, c=6.708)[source]: a = 2.461 A , c = 6.708 A

vayesta.misc.solids.solids.rocksalt(atoms=['Na', 'Cl'], a=5.6402, unitcell='primitive')[source]: LiH: a=4.0834 LiF: a=4.0351

vayesta.misc.solids.solids.perovskite(atoms=['Sr', 'Ti', 'O'], a=3.905)[source]

vayesta.misc.solids.solids.perovskite_tetragonal(atoms=['Sr', 'Ti', 'O'], a=5.507, c=7.796, u=0.241)[source]

This is the crystallographic (‘quadruple’) cell, not the primitive (‘double’) cell.

Lattice constants from PHYSICAL REVIEW MATERIALS 2, 013807 (2018). DOI:10.1103/PhysRevMaterials.2.013807

becomes cubic with parameters: a = 5.522 A, c = 2a0 = 7.810 A , u = 0.25 (see DOI: 10.1103/PhysRevB.83.134108)

Module contents

Solid structures