Table 3 Key, value data type, and value description for workflow_data.json entries continued.
From: An automatically curated first-principles database of ferroelectrics
Key | Type | Description |
|---|---|---|
energies | floats list | Energy in eV for each static calculation structure. |
energies_per_atom | floats list | Energy per atom in eV for each static calculation structure. |
energies_per_atom_max_spline_jumps | float | Max jump between spline and data for energy per atom. |
energies_per_atom_smoothness | float | Average jump between spline and data for energy per atom. |
calculated_max_distance | float | Calculated max distortion distance. Compare to dmax in distortion.json entries. |
zval_dict | dict | dict with keys of species and values of ZVAL in number of electrons. |
hubbards | dict | dict with keys of species and values of Hubbard U correction in eV pairs. |
cbms | floats list | Conduction band minimum per static calculation computed structures. |
vbms | floats list | Valence band maximum per static calculation computed structures. |
stresses | floats lists list | Stress tensor per static calculation computed structures. |
charges | floats dicts lists list | Charges projected onto spd orbitals per atom per static calculation computed structures. |
magnetization | floats lists list | Magnetization in Bohr magnetons per atom per static calculation computed structures. |
total_magnetization | floats list | Total magnetization in Bohr magnetons per static calculation computed structures. |
forces | floats lists list | Cartesian forces per atom per static calculation computed structures. |
bandgaps | floats list | list of band gaps in eV for static calculation computed structures. |
