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..
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chemenv
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diffraction
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elasticity
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ferroelectricity
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gb
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interfaces
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magnetism
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solar
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structure_prediction
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topological
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xas
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PC_65_fragments.json
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PC_65_principle.json
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__init__.py
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neg_EC_40_fragments.json
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neg_EC_40_principle.json
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neg_TFSI_fragments.json
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neg_TFSI_principle.json
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pc_frag1_mg.json
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pc_mg.json
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pd_entries_test.csv
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reaction_entries_test.csv
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surface_samples.json
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test_adsorption.py
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test_bond_dissociation.py
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test_bond_valence.py
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test_chempot_diagram.py
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test_cost.py
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test_dimensionality.py
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test_disorder.py
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test_energy_models.py
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test_eos.py
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test_ewald.py
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test_fragmenter.py
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test_functional_groups.py
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test_graphs.py
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test_hhi.py
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test_interface_reactions.py
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test_local_env.py
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test_molecule_matcher.py
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test_molecule_structure_comparator.py
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test_nmr.py
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test_phase_diagram.py
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test_piezo.py
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test_piezo_sensitivity.py
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test_pourbaix_diagram.py
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test_prototypes.py
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test_quasiharmonic_debye_approx.py
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test_quasirrho.py
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test_reaction_calculator.py
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test_structure_analyzer.py
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test_structure_matcher.py
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test_surface_analysis.py
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test_transition_state.py
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test_wulff.py
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test_xps.py
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