| --- |
| 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](https://huggingface.co/datasets/phonix-hub/Phonix). |
|
|
|
|
| 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] | |
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|
|
| ### Note |
|
|
| - The transformation matrix is defined using the [Phonopy](https://phonopy.github.io/phonopy/setting-tags.html#primitive-axes-tag) convention. |
| - The anharmonic properties correspond to the values at 300 K. |
| - Please refer to the [official ALAMODE page](https://alamode.readthedocs.io/en/latest/faq.html) for details on the fitting error. |
|
|
