{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.895353, 0.0, 0.0, 4.447677, 7.703602, 0.0, 0.0, 0.0, 33.894119]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44]}}], "ctime": 23.7714545669217, "energy": -138.74681519, "forces": {"__ndarray__": [[46, 3], "float64", [0.001634, 0.000943, -4.2e-05, 0.001025, -0.000592, 0.004399, -0.0, -0.001886, -4.2e-05, 0.0, 0.001183, 0.004399, -0.001025, -0.000592, 0.004399, -0.001293, 0.000746, 0.005263, -0.001634, 0.000943, -4.2e-05, -0.0, -0.001493, 0.005263, 0.001293, 0.000746, 0.005263, 0.003925, 0.002266, -0.000104, -0.0, -0.004532, -0.000104, -0.001611, 0.00093, -9.6e-05, -0.003925, 0.002266, -0.000104, -0.000354, -0.000205, -0.001292, 0.0, 0.000409, -0.001292, -0.0, -0.00186, -9.6e-05, 0.000354, -0.000205, -0.001292, 0.001611, 0.00093, -9.6e-05, -0.0, 0.0, 0.002733, 0.002237, -0.002125, -0.000592, 0.002958, -0.000875, -0.000592, -0.000722, 0.002999, -0.000592, 0.0, 0.0, 0.005035, -0.002958, -0.000875, -0.000592, 0.000722, 0.002999, -0.000592, -0.002237, -0.002125, -0.000592, -0.0, -0.0, 0.003373, 0.000353, 0.000204, -0.04061, -0.001081, 0.000624, -0.041726, -0.0, -0.000408, -0.04061, -0.0, -0.001248, -0.041726, 0.001081, 0.000624, -0.041726, -0.00061, 0.000352, -0.042548, -0.000353, 0.000204, -0.04061, -0.0, -0.000705, -0.042548, 0.00061, 0.000352, -0.042548, -9.7e-05, -5.6e-05, 0.037107, 0.0, 0.000112, 0.037107, 7.5e-05, -4.3e-05, 0.037158, 9.7e-05, -5.6e-05, 0.037107, 3e-06, 2e-06, 0.036991, -0.0, -3e-06, 0.036991, 0.0, 8.6e-05, 0.037158, -3e-06, 2e-06, 0.036991, -7.5e-05, -4.3e-05, 0.037158, -0.0, 0.0, 0.008913]]}, "free_energy": -138.76453486, "key_value_pairs": {"str_E": -138.74682, "slab_E": -138.6846, "atom_E": -0.0125517, "ads_E": -0.04966830000002481, "distance": 3.60627, "Dipole_val": -0.00993737, "plane_index": 111, "ads_site": "3h"}, "magmom": 1.2e-06, "mtime": 25.065931883964915, "numbers": {"__ndarray__": [[46], "int32", [79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 10]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[46, 3], "float64", [4.44771, 2.56789, 11.50812, 5.93013, 5.1358, 11.50802, 7.41279, 7.70356, 11.50812, 7.4128, 2.56774, 11.50802, 8.89547, 5.1358, 11.50802, 10.37822, 7.70343, 11.50762, 10.37787, 2.56789, 11.50812, 11.86047, 5.13608, 11.50762, 13.34273, 7.70343, 11.50762, 1.4821, 0.85569, 9.10236, 2.96511, 3.42434, 9.10236, 4.44793, 5.99154, 9.10203, 4.44812, 0.85569, 9.10236, 5.93046, 3.42396, 9.10208, 7.41279, 5.99142, 9.10208, 7.4128, 0.85625, 9.10203, 8.89512, 3.42396, 9.10208, 10.37766, 5.99154, 9.10203, 2.96511, 1.71191, 6.72988, 4.44732, 4.28001, 6.73016, 5.92986, 6.84784, 6.73016, 5.93026, 1.71149, 6.73016, 7.4128, 4.27978, 6.72873, 8.89574, 6.84784, 6.73016, 8.89533, 1.71149, 6.73016, 10.37827, 4.28001, 6.73016, 11.86047, 6.84765, 6.72939, 4.44767, 2.56786, 4.3578, 5.93023, 5.13574, 4.3578, 2.96511, 0.0, 4.3578, 7.4128, 2.56786, 4.3578, 8.89536, 5.13574, 4.3578, 5.93024, 0.0, 4.3578, 1.48256, 2.56786, 4.3578, 2.96512, 5.13574, 4.3578, 0.0, 0.0, 4.3578, 1.48256, 0.85595, 1.93681, 2.96511, 3.42382, 1.93681, 4.44768, 5.99169, 1.93681, 4.44767, 0.85595, 1.93681, 5.93023, 3.42382, 1.93681, 7.41279, 5.99169, 1.93681, 7.4128, 0.85595, 1.93681, 8.89535, 3.42382, 1.93681, 10.37792, 5.99169, 1.93681, 2.96511, 1.71191, 15.11438]]}, "stress": {"__ndarray__": [[6], "float64", [0.01480236928445386, 0.01480236928445386, 0.00030469799250736887, -0.0, -0.0, 0.0]]}, "unique_id": "81e5d22f9f46f383d155c547a580eafb", "user": "hecc"}, "ids": [1], "nextid": 2}