{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [10.741421199, -1.4279e-05, 0.0, -1.4757e-05, 13.464564356, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.32550579402611, "energy": -87.53037798, "forces": {"__ndarray__": [[24, 3], "float64", [0.047758, 0.032652, -9e-05, -0.047494, 0.032764, 3e-06, 0.047701, 0.032602, 8.4e-05, -0.047749, 0.032213, -7.2e-05, -0.020888, 0.010377, -7e-05, 0.021172, 0.010127, 2.7e-05, -0.021518, 0.010507, -5e-06, 0.02133, 0.01023, -2.6e-05, 0.008439, 0.072105, -0.000138, -0.00881, 0.072276, 0.000224, 0.009423, 0.071777, 0.000187, -0.009594, 0.072203, -0.00025, -0.074093, -0.046476, 0.000668, 0.074294, -0.046765, -0.000719, -0.074187, -0.046498, -0.000675, 0.074612, -0.046633, 0.00076, 0.05245, -0.061292, 0.00038, -0.052435, -0.061495, -0.000308, 0.051839, -0.061248, -0.000294, -0.052465, -0.061279, 0.000296, 0.003388, -0.007188, 0.000231, -0.003116, -0.006886, -0.000254, 0.003246, -0.007109, -0.000206, -0.003299, -0.006962, 0.000247]]}, "free_energy": -87.64682198, "key_value_pairs": {"E": 0.2930295841666668, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 25.143514420523445, "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", [8.60336, 2.7766, 10.00002, 2.13804, 9.50887, 10.00001, 3.23265, 2.77658, 9.99998, 7.50875, 9.50889, 10.00002, 0.55039, 12.04767, 10.00023, -0.55043, 5.31538, 9.99979, 5.92115, 12.04763, 9.99982, 4.82029, 5.31536, 10.00019, 7.27014, 0.79907, 9.99988, 3.47128, 7.53134, 10.00019, 1.89935, 0.79911, 10.00015, 8.84206, 7.53137, 9.99983, 6.15808, 7.29487, 10.00073, 4.58332, 0.56259, 9.99922, 0.78738, 7.29486, 9.9992, 9.954, 0.56259, 10.00085, 8.36468, 11.71828, 10.00002, 2.37675, 4.98601, 10.00006, 2.99401, 11.7183, 9.99998, 7.74744, 4.98601, 9.99992, 5.05014, 9.84875, 10.00001, 5.69123, 3.11645, 9.99996, 10.42088, 9.84876, 9.99996, 0.32054, 3.11649, 9.99999]]}, "stress": {"__ndarray__": [[6], "float64", [0.0002600399947116742, 0.00026993278667619913, 0.0005824513901182997, 0.0, -6.241509125883259e-09, -3.2455847454592937e-07]]}, "unique_id": "990d2c96ea0a29ef7df2e32726dfdeb0", "user": "yangxb"}, "ids": [1], "nextid": 2}