{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [14.961614459, 0.0, 0.0, 0.0, 8.974989977, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.32550805183306, "energy": -81.79035385, "forces": {"__ndarray__": [[22, 3], "float64", [-0.002595, -0.0, -0.0, 0.002595, 0.0, -0.0, 0.002595, 0.0, -0.0, -0.002595, -0.0, 0.0, 0.0, 0.008203, 0.0, 0.0, -0.008203, 0.0, 0.0, 0.008203, 0.0, 0.0, -0.008203, 0.0, -0.003328, -0.0, 0.0, 0.003328, 0.0, -0.0, 0.003328, 0.0, 0.0, -0.003328, -0.0, 0.0, -0.003453, 0.00627, -0.0, 0.003453, -0.00627, 0.0, 0.003453, 0.00627, -0.0, -0.003453, -0.00627, -0.0, 0.003453, -0.00627, 0.0, -0.003453, 0.00627, -0.0, -0.003453, -0.00627, -0.0, 0.003453, 0.00627, -0.0, 0.0, 0.0, -0.0, 0.0, -0.0, -0.0]]}, "free_energy": -81.8669904, "key_value_pairs": {"E": 0.2898340068181817, "Au_rate": 0.6363636363636364, "Si_rate": 0.36363636363636365}, "mtime": 24.982309359176128, "numbers": {"__ndarray__": [[22], "int32", [14, 14, 14, 14, 14, 14, 14, 14, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[22, 3], "float64", [14.94044, 6.73124, 10.0, 7.50198, 6.73124, 10.0, 0.02117, 2.24375, 10.0, 7.45964, 2.24375, 10.0, 3.7404, 4.2828, 10.0, 3.7404, 0.20469, 10.0, 11.22121, 8.7703, 10.0, 11.22121, 4.69219, 10.0, 5.11527, 2.24375, 10.0, 2.36554, 2.24375, 10.0, 9.84634, 6.73124, 10.0, 12.59608, 6.73124, 10.0, 8.82754, 0.33011, 10.0, 13.61488, 4.15739, 10.0, 6.13408, 4.8176, 10.0, 1.34673, 8.64488, 10.0, 6.13408, 8.64488, 10.0, 1.34673, 4.8176, 10.0, 8.82754, 4.15739, 10.0, 13.61488, 0.33011, 10.0, 3.7404, 6.73124, 10.0, 11.22121, 2.24375, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [-1.5279214340162217e-05, -1.0910157952043935e-05, 0.0005486785842381454, -0.0, -0.0, -0.0]]}, "unique_id": "8063b9fff1cae5d38c54a0f0075f5e97", "user": "yangxb"}, "ids": [1], "nextid": 2}