{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.80011, 0.0, 0.0, 0.0, 8.80011, 0.0, 0.0, 0.0, 33.187293]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54]}}], "ctime": 23.77145463938889, "energy": -141.65347246, "forces": {"__ndarray__": [[55, 3], "float64", [0.0, 0.0, 0.004434, 0.0, -0.005772, 0.003611, 0.0, 0.0, 0.000989, 0.0, 0.005772, 0.003611, -0.001914, -0.001569, 0.005346, 0.00147, 0.0, 0.004064, -0.001914, 0.001569, 0.005346, 0.001914, -0.001569, 0.005346, -0.00147, 0.0, 0.004064, 0.001914, 0.001569, 0.005346, -0.002279, 0.000577, 0.003608, -0.002279, -0.000577, 0.003608, -0.000767, 0.0, -0.001677, 0.002279, 0.000577, 0.003608, 0.002279, -0.000577, 0.003608, 0.000767, 0.0, -0.001677, 0.0, -0.000704, 0.003042, 0.0, 0.000704, 0.003042, 0.0, 0.0, 0.005332, 0.0, -0.000639, 0.00284, 0.0, 0.0, 0.006464, 0.0, 0.000639, 0.00284, -0.00163, 9.5e-05, 0.002516, -0.00375, 0.0, 0.005159, -0.00163, -9.5e-05, 0.002516, 0.00163, 9.5e-05, 0.002516, 0.00375, 0.0, 0.005159, 0.00163, -9.5e-05, 0.002516, 0.002544, -0.00224, 0.001837, 0.002544, 0.00224, 0.001837, 0.003051, 0.0, 0.006725, -0.002544, -0.00224, 0.001837, -0.002544, 0.00224, 0.001837, -0.003051, 0.0, 0.006725, 0.0, -0.002372, -0.002454, 0.0, 0.002372, -0.002454, 0.0, 0.0, 0.001788, 0.0, 0.019765, -0.096964, 0.0, 0.0, -0.124774, 0.0, -0.019765, -0.096964, 0.002727, -0.023393, -0.106452, 0.015993, 0.0, -0.131647, 0.002727, 0.023393, -0.106452, -0.002727, -0.023393, -0.106452, -0.015993, 0.0, -0.131647, -0.002727, 0.023393, -0.106452, -0.00252, 0.013403, 0.101004, -0.00252, -0.013403, 0.101004, -0.01182, 0.0, 0.096877, 0.00252, 0.013403, 0.101004, 0.00252, -0.013403, 0.101004, 0.01182, 0.0, 0.096877, 0.0, 0.026302, 0.094976, 0.0, -0.026302, 0.094976, 0.0, 0.0, 0.105233]]}, "free_energy": -141.65645625, "key_value_pairs": {"str_E": -141.65347, "slab_E": -138.95552, "atom_E": -0.29474202, "ads_E": -2.4032079799999915, "distance": 1.97248, "Dipole_val": -0.392312, "plane_index": 100, "ads_site": "1b"}, "magmom": 2.73e-05, "mtime": 25.067240300341506, "numbers": {"__ndarray__": [[55], "int32", [13, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[55, 3], "float64", [1.46669, 0.0, 13.81465, 1.46669, 1.55033, 11.80239, 1.46669, 4.40006, 11.82065, 1.46669, 7.24978, 11.80239, 4.37531, 1.46481, 11.84217, 4.39632, 4.40006, 11.81074, 4.37531, 7.3353, 11.84217, 7.35817, 1.46481, 11.84217, 7.33716, 4.40006, 11.81074, 7.35817, 7.3353, 11.84217, 8.79133, 2.93991, 9.75697, 8.79133, 5.8602, 9.75697, 0.00477, 0.0, 9.76923, 2.94215, 2.93991, 9.75697, 2.94215, 5.8602, 9.75697, 2.9286, 0.0, 9.76923, 5.86674, 2.92542, 9.79109, 5.86674, 5.87469, 9.79109, 5.86674, 0.0, 9.81025, 1.46669, 1.47057, 7.68221, 1.46669, 4.40006, 7.68465, 1.46669, 7.32954, 7.68221, 4.40511, 1.46202, 7.69341, 4.40796, 4.40006, 7.68961, 4.40511, 7.33809, 7.69341, 7.32837, 1.46202, 7.69341, 7.32551, 4.40006, 7.68961, 7.32837, 7.33809, 7.69341, 8.79811, 2.93488, 5.60394, 8.79811, 5.86523, 5.60394, 8.79643, 0.0, 5.60561, 2.93537, 2.93488, 5.60394, 2.93537, 5.86523, 5.60394, 2.93704, 0.0, 5.60561, 5.86674, 2.93494, 5.6058, 5.86674, 5.86517, 5.6058, 5.86674, 0.0, 5.60784, 1.46669, 1.46669, 3.52615, 1.46669, 4.40006, 3.52615, 1.46669, 7.33342, 3.52615, 4.40006, 1.46669, 3.52615, 4.40006, 4.40006, 3.52615, 4.40006, 7.33342, 3.52615, 7.33342, 1.46669, 3.52615, 7.33342, 4.40006, 3.52615, 7.33342, 7.33342, 3.52615, 0.0, 2.93337, 1.45194, 0.0, 5.86674, 1.45194, 0.0, 0.0, 1.45194, 2.93337, 2.93337, 1.45194, 2.93337, 5.86674, 1.45194, 2.93337, 0.0, 1.45194, 5.86674, 2.93337, 1.45194, 5.86674, 5.86674, 1.45194, 5.86674, 0.0, 1.45194]]}, "stress": {"__ndarray__": [[6], "float64", [0.005966570648888101, 0.005368964874612156, 0.0005897789218320867, -0.0, -0.0, -0.0]]}, "unique_id": "2c31fbeda128c7d29933599a74f2b0bc", "user": "hecc"}, "ids": [1], "nextid": 2}