Datasets:
metadata
pretty_name: Phonix Database
arxiv:
- arXiv:2504.21245
tags:
- materials
- phonon
- thermal-conductivity
- first-principles
license: cc-by-4.0
Summary of the Phonix database
The files on this page are a summary of the Phonix database.
Column descriptions of summary.csv
| Column | Description |
|---|---|
mp_id |
Materials Project ID (e.g. mp-149 for Si diamond) |
unique_id |
Unique entry identifier |
formula |
Chemical formula (e.g. Si, MgO, BeTe) |
spg_number |
International space group number (e.g. 227 for diamond silicon) |
natoms_prim |
Number of atoms in primitive cell |
natoms_conv |
Number of atoms in conventional cell |
natoms_sc |
Number of atoms in supercell for force constant calculations |
trans_conv2prim |
Transformation matrix: conventional to primitive cell (JSON 3x3) |
trans_conv2sc |
Transformation matrix: conventional to supercell (JSON 3x3) |
structure |
Crystal structure JSON (cell, positions, symbols, pbc) |
volume[A^3] |
Cell volume in cubic angstroms |
nac |
Non-analytical correction flag (0: no NAC, 1: damping method, 2: mixed-space approach, 3: Ewald method) |
volume_relaxation |
Additional volume relaxation flag (0: no additional relaxation, 1: additionally relaxed) |
scph |
Self-consistent phonon (SCPH) flag |
four |
4-phonon scattering flag |
modulus[GPa] |
Bulk modulus [GPa] |
fc2_error[%] |
2nd-order (Harmonic) force constants fitting error [%] |
fc3_error[%] |
3rd-order (Cubic) force constants fitting error [%] |
fc_higher_error[%] |
Higher-order force constants fitting error [%] |
kp[W/mK] |
Particle contribution to lattice thermal conductivity [W/mK] |
kc[W/mK] |
Coherence contribution to lattice thermal conductivity [W/mK] |
klat[W/mK] |
Total lattice thermal conductivity (kp+kc) [W/mK] |
qmesh |
q-point mesh for the Boltzmann transport equation (e.g. '19x19x19') |
qmesh_density |
q-point mesh density |
min_phfreq[cm^-1] |
Minimum phonon frequency [cm^-1] |
max_phfreq[cm^-1] |
Maximum phonon frequency [cm^-1] |
phfreq[cm^-1] |
Phonon frequency grid points (JSON array, shape=[51]) |
phdos[a.u.] |
Total phonon density of states (JSON array, shape=[51]) |
pdos[a.u.] |
Element-projected phonon DOS (JSON dict of arrays) |
kspec_freq[W/mK/cm^-1] |
Spectral thermal conductivity (kp) vs frequency (JSON array) |
kcumu_norm_freq |
Normalized cumulative kappa (kp) vs frequency (JSON array) |
mfp[nm] |
Mean-free-path grid (JSON array) |
log10[mfp[nm]] |
Log10 of mean-free-path grid (JSON array) |
kspec_mfp[W/mK/nm] |
Spectral thermal conductivity vs MFP (JSON array) |
kcumu_norm_mfp |
Normalized cumulative kappa vs MFP (JSON array) |
calc_time[sec] |
Computational time [sec] |
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.