Polymorphs by PBE-D3paw900 (total energies in meV/mol, mol=13 atoms): code * SG E * SG E comment ------------------------------------------------------------------------------------ polym-a ++ q2/c11x 0 polym-b +- q2221zy 0.8 ------------------------------------------------------------------------------------ pistack-aa ++++ H a2/b11x 5.6 pistack-ab ++-- H pbaaxz 0 L pb21a:400xz -21.7 shifted T p2/b11xz -13.8 tilted, unstable pistack-ba +-+- H pbaa:440y 0.8 L p21/b11:440xz -27.6 shifted and tilted pistack-bb +--+ H c222:400y 7.0 L c2111xz -9.5 tilted ------------------------------------------------------------------------------------ cryst-ab ++-- Tx P2/c11 23.0 tilted, Kim08, Shi15 T -11.8 large tilt Lx Pc11 30.7 shifted and tilted L -29.5 large tilt and shift cryst-ba +-+- L P21/c:044yx 0 shifted and tilted cryst-bb +--+ T P2111 -34.9 large tilt Notations: Code is the list of signs encoding orientation of C2H4 group in XZ-plane for each monomer in unit cell There are only four combinations of signs encoded as 'aa','ab','ba','bb' High-symmetry polymorphs are labeled with 'H' Low-symmetry polymorphs are labeled with 'T' if only tilt is present and 'L' otherwise Incompletely relaxed structures are additionally labeled with 'x' Symmetry: Monomer symmetry is 1/2-x,+y,-z (rotation around Y-axis) NN-monomers are generated by one of 4 point-symmetry operations {x or 1/2-x},-y,±z combined with X- or Z-translations