Table 2 Key, value data type, and value description for workflow_data.json entries.
From: An automatically curated first-principles database of ferroelectrics
Key | Type | Description |
|---|---|---|
_id | bson.objectid.ObjectId | Automatically created unique identifier. |
wfid | unicode | The workflow id. |
cid | unicode | The “connection” or distortion id. The alphanumeric portion of the string after cid_ corresponds to the bson.objectid.ObjectId used in the distortion database. |
search_id | unicode | Simplified unique identifier for pairs of structures used in the search. |
workflow_status | unicode | Status of workflow denoted by FireWorks. |
alphabetical_formula | unicode | Composition with elements sorted alphabetically. |
pretty_formula | unicode | Composition with elements sorted by electronegativity. |
polar_id | unicode | Materials Project Id. |
nonpolar_id | unicode | Materials Project Id. |
polar_icsd_ids | floats list | ICSD id numbers, if available. |
nonpolar_icsd_ids | floats list | ICSD id numbers, if available. |
polar_spacegroup | float | Polar space group, integer between 1 and 230. |
nonpolar_spacegroup | float | Nonpolar space group, integer between 1 and 230. |
orig_polar_structure | pymatgen.Structure dict | Polar structure as referenced in distortion JSON file. |
orig_nonpolar_structure | pymatgen.Structure dict | Nonpolar structure as referenced in distortion JSON file. |
structures | pymatgen.Structure dicts list | Static calculation structures. Fully complete workflows have 10. |
relaxation_len | float | Number of relaxation calculations performed. Fully complete workflows have 2. |
relaxation_task_labels | strs list | The task labels of the relaxation calculations performed. |
static_len | float | Number of static calculations performed. Fully complete workflows have 10. |
static_task_labels | strs list | The task labels of the static calculations performed. |
polarization_len | float | Number of polarization calculations performed. Fully complete workflows have 10. |
polarization_task_labels | strs list | The task labels of the polarization calculations performed. |
polarization_change_norm | float | The Cartesian norm of the recovered spontaneous polarization. |
polarization_change | floats list | The vector along a, b, and c of the recovered spontaneous polarization vector. |
raw_electron_polarization | floats lists list | Raw electron polarization per structure from VASP along Cartesian directions. |
raw_ionic_polarization_vasp | floats lists list | Raw ionic polarization per structure from VASP along Cartesian directions. |
raw_ionic_polarization | floats lists list | Raw ionic polarization per structure from calc_ionic along lattice directions. |
polarization_quanta | floats lists list | Structure dependent polarization quanta along a, b, and c lattice vectors. |
same_branch_polarization | floats lists list | Same branch polarization along a, b, and c for each polarization calculation structure. |
polarization_max_spline_jumps | floats lists list | Max jump between spline and data for polarization along a, b, and c. |
polarization_smoothness | floats list | Average jump between spline and data for polarization along a, b, and c. |
