Dataname notations (alphabetical order)

To minimize use of special symbols we denote Ao=Å, deg=degree (angle), iX=X^(-1), X/mol=X per molecule, dX=deviation of X in % except for angles. Datatypes abbreviations: c=character, i=integer, str=string.

• [a,b,c,alpha,beta,gamma] (Ao,deg) unit cell parameters (layers lie in ab-plane)
• amin,amax (deg) min and max B-X-B angle
• bmin,bmax (Ao) min and max inplane BX bond length
• b3 (Ao) average out-of-plane BX bond length
• cnf,conf conformation or configuration
• d1,d2,d3,... (deg) dihedral as defined by ds list
• dab=a-b unit cell inplane asymmetry
• db (mAo) B-X-B bond length asymmetry
• dbh=bmax-bmin (mAo) variation of inplane BX bond lengths
• db12 (mAo) length difference between the two shortest orthogonal BX bonds
• dgam=gamma-90 (deg) absolute deviation of the inplane angle from the perfect square geometry
• dxK,dyK,zK (Ao) position of cationic tail relative to (1/2,1/2,0)
• dxO,dyO,zO (Ao) position of cation body relative to (1/2,1/2,0)
• g2 generator of the second layer
• inv,cen,rot (mAo) RMSD symmetry error for inversion(-x,-y,-z), centering(x+1/2,y+1/2,z), and rotation(y,x+1/2,-z) of BX6 octahedra
• invK,cenK,rotK (mAo) the same for cations
• L (char) number of layers per unit cell or empty string if a single layer in open boundary conditions
• met,method either DFT method or citation of the experiment by which the structure was obtained
• na number of atoms in the cation
• name IUPAC-consistent chemical name of a molecule
• nas=[nB,na$nK,nB,na$nK,...] unit cell fragmentation information, where nB is the number of atoms in the inorganic layer and nK is number of cations per layer
• ng number of elements in SG
• nm,Z number of cations in unit cell
• nxy,nz number of B-atoms and number of layers per unit cell
• odev (mAo) RMSD deviation from 4/mmm octahedron
• PG point group
• pubchem PubChem identifier
• SG symmetry group
• SG0 canonic name of the symmetry group, i.e. in the IUCr-default setting
• T,tem (K) temperature
• tK,pK (deg) spherical angles defining orientaion of cationic tail
• tO,pO (deg) spherical angles defining orientaion of the cation body
• Up2=|G|,maxG (meV/Ao) RMS norm and maximum absolute force on atoms
• V1 (Ao^3) volume per atom
• x0,y0,z0 (mAo) displacement of B-atom from (0,0,0) position
• y1,z1 (mAo) displacement of X-atom from (1/2,0,0) position
• x2,z2 (mAo) displacement of X-atom from (0,1/2,0) position
• x3,z3 (mAo) displacement of X-atom from (0,0,1/2) position