SUBGROUPGRAPH: a computer program for analysis of group–subgroup relations between space groups

Structural investigation of the bilayer iridateSr3Ir2O7

“…Diffraction data were collected and patterns refined both at 100 K and 300 K. As a starting procedure for refinement, the undistorted tetragonal parent I4/mmm structure was transformed into candidate lower-symmetry space groups [36][37][38][39] corresponding to pure rotations about axes of high symmetry. 16 Distortions of the octahedra were introduced using the relaxed structures from DFT calculations as initial positions.…”

Ordered aeschynite-type polar magnets RFeWO6 ( R=Dy , Eu, Tb, and Y): A new family of type-II multiferroics

“…33) instead of the non-standard Pn2 1 a setting. Since the atomic positions are not known and Pna2 1 is a subgroup of Pnam (another setting of Pnma), the atomic positions in CaTa 2 O 6 in Pnma space group have been used and converted from Pnma to Pna2 1 space group using SUBGROUPGRAPH and TRANSTRU program available in Bilbao Crystallographic Server [29]. The refined synchrotron X -ray and neutron diffraction patterns are shown in Figure 1a and b, respectively and the obtained crystal structure of DyFeWO 6 is displayed in Figure 1d.…”

Superionicity and Polymorphism in Calcium Fluoride at High Pressure

“…We found several structures which are energetically competitive with the γ phase at zero temperature, namely: P 2 1 2 1 2 1 , P mn2 1 , P c, P 2 1 , and P 2 1 /c. Of these candidates, we first chose the orthorhombic P 2 1 2 1 2 1 and P mn2 1 , and the monoclinic P 2 1 /c phases because a group-subgroup relationship ex- ists between them and the orthorhombic γ phase (a condition that is required for a continuous phase transition [36,37]). Finally, we concentrated in the monoclinic P 2 1 /c phase because this possessed the lowest energy.…”