{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [10.672929041, 0.0, 0.0, 0.0, 13.549683315, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325505717099762, "energy": -87.90298147, "forces": {"__ndarray__": [[24, 3], "float64", [-0.033457, -0.027349, 0.0, 0.033457, -0.027349, -0.0, -0.033457, -0.027349, 0.0, 0.033457, -0.027349, -0.0, 0.00928, -0.056185, 0.0, -0.00928, -0.056185, -0.0, 0.00928, -0.056185, -0.0, -0.00928, -0.056185, -0.0, -0.001602, 0.038219, -0.0, 0.001602, 0.038219, 0.0, -0.001602, 0.038219, -0.0, 0.001602, 0.038219, 0.0, -0.122536, 0.072239, 0.0, 0.122536, 0.072239, -0.0, -0.122536, 0.072239, -0.0, 0.122536, 0.072239, 0.0, 0.038726, -0.024391, 0.0, -0.038726, -0.024391, 0.0, 0.038726, -0.024391, 0.0, -0.038726, -0.024391, -0.0, 0.022513, -0.002532, -0.0, -0.022513, -0.002532, -0.0, 0.022513, -0.002532, 0.0, -0.022513, -0.002532, -0.0]]}, "free_energy": -88.00895839, "key_value_pairs": {"E": 0.27750443875, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 25.143510339309895, "numbers": {"__ndarray__": [[24], "int32", [14, 14, 14, 14, 14, 14, 14, 14, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[24, 3], "float64", [4.43327, 8.2872, 10.0, 6.23965, 1.51236, 10.0, 9.76974, 8.2872, 10.0, 0.90319, 1.51236, 10.0, 9.73932, 12.33922, 10.0, 0.9336, 5.56438, 10.0, 4.40286, 12.33922, 10.0, 6.27007, 5.56438, 10.0, 3.74678, 1.06202, 10.0, 6.92615, 7.83686, 10.0, 9.08324, 1.06202, 10.0, 1.58969, 7.83686, 10.0, 2.31185, 3.51017, 10.0, 8.36108, 10.28501, 10.0, 7.64831, 3.51017, 10.0, 3.02462, 10.28501, 10.0, 9.02868, 6.03199, 10.0, 1.64425, 12.80683, 10.0, 3.69221, 6.03199, 10.0, 6.98072, 12.80683, 10.0, 5.74206, 10.33919, 10.0, 4.93087, 3.56435, 10.0, 0.40559, 10.33919, 10.0, -0.40559, 3.56435, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [0.0006113995094441464, 0.0008360626304303142, 0.0005143128349910322, -0.0, -0.0, -0.0]]}, "unique_id": "b9b2d9c2b6d1b9eea5e0e28ca777c032", "user": "yangxb"}, "ids": [1], "nextid": 2}