The dataset is provided in the .array format which contains a binary representation of a data frame. It can be loaded in python using the pandas library as follows:

import pandas as pd
pd.read_feather("<filename>.arrow")

This will give access to a dataframe containing the following columns:

| key | description | |---------------------|------------------------------------------------------------| | dir | The directory where the data came from | | material | The material name | | is_vdw | Whether van der Waals corrections were used | | uv_iter | The self-consistent step number | | formula | The chemical formal in a unit cell | | cell | The dimensions of the the unic cell | | n_atoms_uc | The number of atoms in the unit cell | | person | The user who generated the data | | structure_index | A unit identifier for the structure this row belongs to | | pw_time_unix | How long the pw.x calculation took | | hp_time_unix | How long the hp.x calculation took | | param_in | The input Hubbard parameter | | param_out | The output Hubbard parameter | | param_type | The parameter type of this row, can be "U" or "V" | | dist_bohr_in | The interatomic distance before relaxation | | dist_bohr_out | The interatomic distance after relaxation | | atom_1_idx | The index of atom 1 in the atoms list | | atom_1_idx_uc | The unit cell index of atom 1 in the atoms list | | atom_1_element | The element of atom 1 | | atom_1_mass | The mass of atom 1 | | atom_1_z_valence | The atomic number of atom 1 | | atom_1_in_name | The name used for atom 1 at the input | | atom_1_in_type | A unique index for atom 1 at the input | | atom_1_out_name | The name used for atom 1 at the output | | atom_1_out_type | A unique index for atom 1 at the output | | atom_1_occs_1 | The flattened occupations matrix for atom 1 spin channel 1 | | atom_1_occs_2 | The flattened occupations matrix for atom 2 spin channel 2 | | atom_1_frac_coords | The fractional coordinates of atom 1 | | atom_1_starting_mag | The starting magnetisation of atom 1 | | atom_1_final_mag | The final magnetisation of atom 1 | | atom_2_idx | The index of atom 2 in the atoms list | | atom_2_idx_uc | The unit cell index of atom 2 in the atoms list | | atom_2_element | The element of atom 2 | | atom_2_mass | The mass of atom 2 | | atom_2_z_valence | The atomic number of atom 2 | | atom_2_in_name | The name used for atom 2 at the input | | atom_2_in_type | A unique index for atom 2 at the input | | atom_2_out_name | The name used for atom 2 at the output | | atom_2_out_type | A unique index for atom 2 at the output | | atom_2_occs_1 | The flattened occupations matrix for atom 2 spin channel 1 | | atom_2_occs_2 | The flattened occupations matrix for atom 2 spin channel 2 | | atom_2_frac_coords | The fractional coordinates of atom 2 | | atom_2_starting_mag | The starting magnetisation of atom 2 | | atom_2_final_mag | The final magnetisation of atom 2 |

If the param_type is "U" then atom 1 and atom 2 are the same, and the data is replicated. Otherwise, atoms 1 and 2 will correspond to a transition metal, ligand pair.