HPDF keyword dictionary - pdera/HPDF-file-format GitHub Wiki
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List of keywords supported in JCPDS format version 4 (as defined by IDL class library created by Mark Rivers):
---- Special keywords
COMMENT: Any information describing the material, literature references, etc. There can be multiple comment lines per file
VERSION: Defines version of the JCPDS format
---- Thermoelastic parameter keywords
K0: Bulk modulus in GPa
K0P: Change in K0 with pressure, for Birch-Murnaghan equation of state. Dimensionless
DK0DT: Temperature derivative of K0, GPa/K
DK0PDT: Temperature derivative of K0P, 1/K
ALPHAT: Thermal expansion coefficient, 1/K
DALPHADT: Temperature derivative of the thermal expansion coefficient, 1/K^2
---- Crystal structure keywords
SYMMETRY: One of values describing crystal system CUBIC, TETRAGONAL, HEXAGONAL, RHOMBOHEDRAL, ORTHORHOMBIC, MONOCLINIC or TRICLINIC
A0: Unit cell dimension A at ambient conditions
B0: Unit cell dimension B at ambient conditions
C0: Unit cell dimension C at ambient conditions
ALPHA0: Unit cell angle ALPHA at ambient conditions
BETA0: Unit cell angle BETA at ambient conditions
GAMMA0: Unit cell angle GAMMA at ambient conditions
VOLUME0: Unit cell volume at ambient conditions
A: Unit cell dimension A at given P and T
B: Unit cell dimension B at given P and T
C: Unit cell dimension C at given P and T
ALPHA: Unit cell angle ALPHA at given P and T
BETA: Unit cell angle BETA at given P and T
GAMMA: Unit cell angle GAMMA at given P and T
VOLUME: Unit cell volume at given P and T
---- Diffraction pattern keywords
DIHKL: Information about one diffraction peak/reflection. For each reflection, the D spacing is specified in Angstrom, the relative intensity is given (0-100), and the H, K, L indices are defined.