phonix-db/phonix-summary

Summary of the Phonix database

The files on this page are a summary of the Phonix database.

Column descriptions of summary.csv

Column	Type	Description
mp_id	string	Materials Project ID (e.g., mp-7). The same ID may appear in multiple rows for different calculations.
input_dir	string	Unique name. May differ from mp_id if the same material was computed with different parameters; duplicates are suffixed as mp-{ID}-2, mp-{ID}-3, etc.
formula	string	Reduced chemical formula
spg_number	int	International space group number
natoms_prim	float	Number of atoms in the primitive cell
natoms_conv	float	Number of atoms in the conventional cell
natoms_sc	float	Number of atoms in the supercell used for force constant calculations
trans_conv2prim	JSON (3×3)	Transformation matrix from the conventional cell to the primitive cell
trans_conv2sc	JSON (3×3)	Transformation matrix from the conventional cell to the supercell
structure	JSON	Crystal structure with keys: cell (3×3 lattice vectors in Å), positions (fractional coordinates), symbols (element symbols), pbc (periodic boundary conditions)
volume[A^3]	float	Volume of the primitive cell (ų)
nac	int	Non-analytical correction (NAC) method. 0: NAC not applied; 1: damping method proposed by Parlinski; 2: mixed-space approach; 3: Ewald method
volume_relaxation	int	Whether the volume was relaxed after two full relaxations and one site-relaxation calculation. 0: not relaxed; 1: volume relaxed
scph	int	Whether a self-consistent phonon (SCPH) calculation was performed. 0: not performed; 1: performed
four	int	Whether 4-phonon scattering was considered. 0: not considered; 1: considered
kappa_type	string	Thermal conductivity method. 3ph: thermal conductivity calculated considering 3-phonon scattering. Other possible values: 3ph_lasso, scph, 4ph, scph_4ph
qmesh	string	q-point mesh used for the phonon Boltzmann transport equation (e.g., 14x14x14)
kp[W/mK]	float	Particle-like (phonon gas model) contribution to lattice thermal conductivity, averaged over crystal axes (W/mK)
kc[W/mK]	float	Coherent (off-diagonal/wave-like) contribution to lattice thermal conductivity, averaged over crystal axes (W/mK)
klat[W/mK]	float	Total lattice thermal conductivity klat = kp + kc, averaged over crystal axes (W/mK)
min_phfreq[cm^-1]	float	Minimum phonon frequency in phonon dispersion and DOS (cm⁻¹). Negative values indicate imaginary modes (dynamical instability)
max_phfreq[cm^-1]	float	Maximum phonon frequency (cm⁻¹)
fc2_error[%]	float	Fitting error of the 2nd-order force constants (%)
fc3_error[%]	float	Fitting error of the 3rd-order force constants (%)
calc_time[sec]	float	Total wall-clock calculation time (seconds)

Note

• The transformation matrix is defined using the Phonopy convention.
• The anharmonic properties correspond to the values at 300 K.
• Please refer to the official ALAMODE page for details on the fitting error.