AGILab-KU/NeuDFT-project / metadata.json
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{
"self_contained": true,
"self_contained_new_chunks": true,
"layout": "flat",
"self_contained_includes": [
"atomic_numbers",
"positions",
"calc_forces",
"calc_fock_triu",
"overlap_triu",
"calc_mo_energies",
"calc_occupancies",
"n_atoms",
"n_basis",
"calc_energy",
"charge",
"spin_multiplicity",
"source_path",
"mol_id",
"category"
]
}

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