{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.713081, 0.0, 0.0, 0.0, 10.907943, 0.0, 0.0, 0.0, 25.710269]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71]}}], "ctime": 23.771454898570596, "energy": -257.85133545, "forces": {"__ndarray__": [[73, 3], "float64", [0.006711, 0.002511, -0.000122, -0.001434, -0.0, 0.004477, 0.006711, -0.002511, -0.000122, -0.0, 0.001052, -0.001434, -0.0, -0.0, -0.006138, -0.0, -0.001052, -0.001434, -0.006711, 0.002511, -0.000122, 0.001434, -0.0, 0.004477, -0.006711, -0.002511, -0.000122, -0.0, -0.0, -0.00463, -0.0, -0.005905, -0.001682, -0.0, 0.005905, -0.001682, -8.9e-05, -0.0, 0.001907, -0.00295, -0.00582, -0.001513, -0.00295, 0.00582, -0.001513, 8.9e-05, -0.0, 0.001907, 0.00295, -0.00582, -0.001513, 0.00295, 0.00582, -0.001513, -0.00119, 5.9e-05, 0.002945, -0.00119, -5.9e-05, 0.002945, 0.000593, -0.0, -0.006683, -0.0, 0.001087, 0.005955, -0.0, -0.001087, 0.005955, -0.0, -0.0, -0.005217, 0.00119, 5.9e-05, 0.002945, 0.00119, -5.9e-05, 0.002945, -0.000593, -0.0, -0.006683, -0.0, -0.0, -0.003996, -0.0, 0.007289, -0.005931, -0.0, -0.007289, -0.005931, -0.002249, -0.0, -0.001096, -0.002903, 0.002562, 0.000544, -0.002903, -0.002562, 0.000544, 0.002249, -0.0, -0.001096, 0.002903, 0.002562, 0.000544, 0.002903, -0.002562, 0.000544, 0.000566, 0.002007, -0.000751, -0.003528, -0.0, 0.004636, 0.000566, -0.002007, -0.000751, -0.0, -0.002623, -0.005848, -0.0, -0.0, 0.004112, -0.0, 0.002623, -0.005848, -0.000566, 0.002007, -0.000751, 0.003528, -0.0, 0.004636, -0.000566, -0.002007, -0.000751, -0.0, -0.0, -0.210016, -0.0, 0.028709, -0.048675, -0.0, -0.028709, -0.048675, 0.030919, -0.0, -0.031586, 0.016934, 0.026013, -0.042546, 0.016934, -0.026013, -0.042546, -0.030919, -0.0, -0.031586, -0.016934, 0.026013, -0.042546, -0.016934, -0.026013, -0.042546, -0.021163, 0.007052, -0.344698, -0.039982, -0.0, -0.392954, -0.021163, -0.007052, -0.344698, -0.0, -0.00454, -0.363036, -0.0, -0.0, -0.380397, -0.0, 0.00454, -0.363036, 0.021163, 0.007052, -0.344698, 0.039982, -0.0, -0.392954, 0.021163, -0.007052, -0.344698, -0.0, -0.0, 0.435548, -0.0, 0.007645, 0.42293, -0.0, -0.007645, 0.42293, 0.018948, -0.0, 0.425295, 0.020253, 0.008632, 0.423317, 0.020253, -0.008632, 0.423317, -0.018948, -0.0, 0.425295, -0.020253, 0.008632, 0.423317, -0.020253, -0.008632, 0.423317, -0.0, -0.0, 0.009477]]}, "free_energy": -257.85604843, "key_value_pairs": {"str_E": -257.85134, "slab_E": -252.09409, "atom_E": -0.83008219, "ads_E": -4.927167809999999, "distance": 0.916602, "Dipole_val": 0.60684, "plane_index": 110, "ads_site": "2f"}, "magmom": -3.3e-06, "mtime": 25.149370304847626, "numbers": {"__ndarray__": [[73], "int32", [29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 14]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[73, 3], "float64", [1.91892, 3.60775, 9.60059, 1.92913, 7.27197, 9.54445, 1.91892, 0.02822, 9.60059, 4.49929, 3.65048, 9.55248, 4.49929, 7.27197, 9.55853, 4.49929, 10.89344, 9.55248, 7.07968, 3.60775, 9.60059, 7.06947, 7.27197, 9.54445, 7.07968, 0.02822, 9.60059, 0.64275, 1.81799, 8.16214, 0.64275, 5.45121, 8.39791, 0.64275, 9.09271, 8.39791, 3.22208, 1.81799, 8.38796, 3.20381, 5.4467, 8.41273, 3.20381, 9.09722, 8.41273, 5.77651, 1.81799, 8.38796, 5.79478, 5.4467, 8.41273, 5.79478, 9.09722, 8.41273, 1.93595, 10.87999, 7.04273, 1.93595, 3.66393, 7.04273, 1.93201, 7.27197, 7.0597, 4.49929, 10.90229, 7.06409, 4.49929, 3.64163, 7.06409, 4.49929, 7.27197, 7.07461, 7.06264, 10.87999, 7.04273, 7.06264, 3.66393, 7.04273, 7.06659, 7.27197, 7.0597, 0.64275, 1.81799, 5.71325, 0.64275, 5.46797, 5.78435, 0.64275, 9.07595, 5.78435, 3.21079, 1.81799, 5.78817, 3.22213, 5.46282, 5.7949, 3.22213, 9.0811, 5.7949, 5.78781, 1.81799, 5.78817, 5.77647, 5.46282, 5.7949, 5.77647, 9.0811, 5.7949, 1.93299, 3.64536, 4.48947, 1.93045, 7.27197, 4.49314, 1.93299, 10.89856, 4.48947, 4.49929, 3.64441, 4.50085, 4.49929, 7.27197, 4.49524, 4.49929, 10.89951, 4.50085, 7.06561, 3.64536, 4.48947, 7.06815, 7.27197, 4.49314, 7.06561, 10.89856, 4.48947, 0.64275, 1.81799, 3.21378, 0.64275, 5.45397, 3.21378, 0.64275, 9.08995, 3.21378, 3.21379, 1.81799, 3.21378, 3.21379, 5.45397, 3.21378, 3.21379, 9.08995, 3.21378, 5.78481, 1.81799, 3.21378, 5.78481, 5.45397, 3.21378, 5.78481, 9.08995, 3.21378, 1.92827, 3.63598, 1.92827, 1.92827, 7.27197, 1.92827, 1.92827, 0.0, 1.92827, 4.49929, 3.63598, 1.92827, 4.49929, 7.27197, 1.92827, 4.49929, 0.0, 1.92827, 7.07033, 3.63598, 1.92827, 7.07033, 7.27197, 1.92827, 7.07033, 0.0, 1.92827, 0.64275, 1.81799, 0.64276, 0.64275, 5.45397, 0.64276, 0.64275, 9.08995, 0.64276, 3.21379, 1.81799, 0.64276, 3.21379, 5.45397, 0.64276, 3.21379, 9.08995, 0.64276, 5.78481, 1.81799, 0.64276, 5.78481, 5.45397, 0.64276, 5.78481, 9.08995, 0.64276, 0.64275, 1.81799, 10.51719]]}, "stress": {"__ndarray__": [[6], "float64", [0.008691270250246809, 0.00657494926791532, 0.0027733521649949667, -0.0, -0.0, -0.0]]}, "unique_id": "186b1ce402654f7fe7fe0c8b69d96b14", "user": "hecc"}, "ids": [1], "nextid": 2}