{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [9.277782509, 4e-09, 0.0, -4e-09, 9.277782509, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325508085375684, "energy": -50.37594276, "forces": {"__ndarray__": [[14, 3], "float64", [-0.000517, 0.000438, 0.0, 0.000517, -0.000438, 0.0, 0.000438, 0.000517, 0.0, -0.000438, -0.000517, -0.0, -0.000598, -0.002037, -0.0, 0.000598, 0.002037, -0.0, -0.002037, 0.000598, 0.0, 0.002037, -0.000598, 0.0, 0.001101, 0.002386, -0.0, -0.001101, -0.002386, 0.0, 0.002386, -0.001101, 0.0, -0.002386, 0.001101, -0.0, 0.0, 0.0, 0.0, -0.0, 0.0, 0.0]]}, "free_energy": -50.42623024, "key_value_pairs": {"E": 0.23585623142857134, "Au_rate": 0.7142857142857143, "Si_rate": 0.2857142857142857}, "mtime": 25.032197176109996, "numbers": {"__ndarray__": [[14], "int32", [14, 14, 14, 14, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[14, 3], "float64", [7.54696, 2.90802, 10.0, 1.73083, 6.36976, 10.0, 2.90802, 1.73083, 10.0, 6.36976, 7.54696, 10.0, 7.40133, 0.51177, 10.0, 1.87645, 8.76601, 10.0, 0.51177, 1.87645, 10.0, 8.76601, 7.40133, 10.0, 5.14977, 2.76243, 10.0, 4.12801, 6.51535, 10.0, 2.76243, 4.12801, 10.0, 6.51535, 5.14977, 10.0, 4.63889, 0.0, 10.0, -0.0, 4.63889, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [-3.0027900404624353e-05, -3.0027900404624353e-05, 0.0004937158548756175, -0.0, -0.0, -0.0]]}, "unique_id": "321adcda529fa6af60e6fe662918b27c", "user": "yangxb"}, "ids": [1], "nextid": 2}