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SMILES
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descriptors
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relaxed_is_gap_direct
relaxed_bandgap
relaxed_fitted_bandgap
relaxed_vbm
relaxed_cbm
relaxed_fermi
relaxed_vb_kcoord
relaxed_cb_kcoord
relaxed_vb_lseg
relaxed_cb_lseg
relaxed_vb_dispersion
relaxed_cb_dispersion
relaxed_vb_lem
relaxed_cb_lem
emtensor_vb
emtensor_cb
relaxed_energy_per_atom
mol_energy_per_atom
crystal_elements
crystal_composition
crystal_lattice
crystal_cell_volume
crystal_spacegroup
num_mols_cell
crystal_spacefill
relaxed_lattice
packing
relaxed_cell_volume
num_atoms_cell
num_atoms_mol
max_jeff_hh
max_jeff_ll
dimer_jeff_hh
dimer_jeff_ll
graph_jeff_hh
graph_jeff_ll
max_j_hh
max_j_ll
dimer_j_hh
dimer_j_ll
zindo_per_hh
zindo_dim_hh
zindo_max_hh
zindo_dimer_hh
zindo_per_ll
zindo_dim_ll
zindo_max_ll
zindo_dimer_ll
ihreorg
iereorg
vip
aip
vea
aea
tuned_w
vs0s1
vs0t1
s0_energy
t1_energy
as0t1
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