../../td/EquilibriumCrystalStructure__TD_457028483760_003/runner 
Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000



[{'prototype-label': {'source-value': 'AB2_tI24_122_d_e'}, 'stoichiometric-species': {'source-value': ['C', 'N']}, 'a': {'source-value': 6.479, 'source-unit': 'angstrom'}, 'parameter-values': {'source-value': [0.53031332, 0.94297342, 0.43079052, 0.31107343, 0.28538343]}, 'library-prototype-label': {'source-value': 'AB2_tI24_122_d_e-001'}, 'short-name': {'source-value': 'carbo-nitride; C1N2, ICSD #247677'}, 'crystal-genome-source-structure-id': {'source-value': [['RD_274773194776_000']]}, 'duplicate_reference_data': []}]