| {"atomic_energies": "{35: -70045.28385080204, 6: -1030.5671648271828, 17: -12522.649269035726, 9: -2715.318528602957, 1: -13.571964772646918, 53: -8102.524593409054, 7: -1486.3750255780376, 8: -2043.933693071156, 15: -9287.407133426237, 16: -10834.4844708122}", "avg_num_neighbors": 24.156118631362915, "mean": -4.478351190686226, "std": 0.9945733714848757, "atomic_numbers": "[1, 6, 7, 8, 9, 15, 16, 17, 35, 53]", "r_max": 6.0} |