{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.895353, 0.0, 0.0, 0.0, 8.895353, 0.0, 0.0, 0.0, 33.546478]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54]}}], "ctime": 23.77145439328688, "energy": -169.14683713, "forces": {"__ndarray__": [[55, 3], "float64", [-0.0, 0.0, 0.005541, 0.00296, 0.00296, 7.2e-05, -0.000222, 0.0, -0.002542, 0.00296, -0.00296, 7.2e-05, -0.0, -0.000222, -0.002542, -0.0, 0.0, 0.001716, -0.0, 0.000222, -0.002542, -0.00296, 0.00296, 7.2e-05, 0.000222, 0.0, -0.002542, -0.00296, -0.00296, 7.2e-05, 0.004111, 0.0, -0.004757, -0.002011, -0.002011, 0.002382, -0.002011, 0.002011, 0.002382, -0.004111, 0.0, -0.004757, 0.002011, -0.002011, 0.002382, 0.002011, 0.002011, 0.002382, -0.0, 0.0, -0.005633, -0.0, 0.004111, -0.004757, -0.0, -0.004111, -0.004757, 0.00017, 0.00017, -0.00032, -0.003768, 0.0, -0.004325, 0.00017, -0.00017, -0.00032, -0.0, -0.003768, -0.004325, -0.0, 0.0, -0.008311, -0.0, 0.003768, -0.004325, -0.00017, 0.00017, -0.00032, 0.003768, 0.0, -0.004325, -0.00017, -0.00017, -0.00032, 0.004091, 0.0, -0.001343, 0.000284, 0.000284, -0.000412, 0.000284, -0.000284, -0.000412, -0.004091, 0.0, -0.001343, -0.000284, 0.000284, -0.000412, -0.000284, -0.000284, -0.000412, -0.0, 0.0, 0.004566, -0.0, 0.004091, -0.001343, -0.0, -0.004091, -0.001343, -0.003648, -0.003648, -0.276406, -0.029047, 0.0, -0.270612, -0.003648, 0.003648, -0.276406, -0.0, -0.029047, -0.270612, -0.0, 0.0, -0.292532, -0.0, 0.029047, -0.270612, 0.003648, -0.003648, -0.276406, 0.029047, 0.0, -0.270612, 0.003648, 0.003648, -0.276406, -0.004669, 0.0, 0.287128, 0.004885, 0.004885, 0.278717, 0.004885, -0.004885, 0.278717, 0.004669, 0.0, 0.287128, -0.004885, 0.004885, 0.278717, -0.004885, -0.004885, 0.278717, -0.0, 0.0, 0.264327, -0.0, -0.004669, 0.287128, -0.0, 0.004669, 0.287128]]}, "free_energy": -169.18225061, "key_value_pairs": {"str_E": -169.14684, "slab_E": -165.0637, "atom_E": -0.039435963, "ads_E": -4.043704036999986, "distance": 0.46059, "Dipole_val": -0.237842, "plane_index": 100, "ads_site": "2f"}, "magmom": 3e-07, "mtime": 24.982332919127263, "numbers": {"__ndarray__": [[55], "int32", [4, 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, 79, 79, 79, 79, 79, 79, 79, 79, 79]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[55, 3], "float64", [0.0, 0.0, 12.2814, 1.56374, 1.56374, 11.82081, 1.49437, 4.44768, 11.73427, 1.56374, 7.33162, 11.82081, 4.44768, 1.49437, 11.73427, 4.44768, 4.44768, 11.72547, 4.44768, 7.40098, 11.73427, 7.33162, 1.56374, 11.82081, 7.40098, 4.44768, 11.73427, 7.33162, 7.33162, 11.82081, 2.95446, 0.0, 9.72858, 2.97235, 2.97235, 9.69617, 2.97235, 5.923, 9.69617, 5.94089, 0.0, 9.72858, 5.923, 2.97235, 9.69617, 5.923, 5.923, 9.69617, 0.0, 0.0, 9.70824, 0.0, 2.95446, 9.72858, 0.0, 5.94089, 9.72858, 1.48689, 1.48689, 7.66805, 1.47678, 4.44768, 7.66174, 1.48689, 7.40846, 7.66805, 4.44768, 1.47678, 7.66174, 4.44768, 4.44768, 7.62811, 4.44768, 7.41858, 7.66174, 7.40846, 1.48689, 7.66805, 7.41858, 4.44768, 7.66174, 7.40846, 7.40846, 7.66805, 2.95992, 0.0, 5.61063, 2.96272, 2.96272, 5.60084, 2.96272, 5.93264, 5.60084, 5.93543, 0.0, 5.61063, 5.93264, 2.96272, 5.60084, 5.93264, 5.93264, 5.60084, 0.0, 0.0, 5.61228, 0.0, 2.95992, 5.61063, 0.0, 5.93543, 5.61063, 1.48256, 1.48256, 3.56431, 1.48256, 4.44768, 3.56431, 1.48256, 7.41279, 3.56431, 4.44768, 1.48256, 3.56431, 4.44768, 4.44768, 3.56431, 4.44768, 7.41279, 3.56431, 7.41279, 1.48256, 3.56431, 7.41279, 4.44768, 3.56431, 7.41279, 7.41279, 3.56431, 2.96511, 0.0, 1.46766, 2.96511, 2.96511, 1.46766, 2.96511, 5.93024, 1.46766, 5.93024, 0.0, 1.46766, 5.93024, 2.96511, 1.46766, 5.93024, 5.93024, 1.46766, 0.0, 0.0, 1.46766, 0.0, 2.96511, 1.46766, 0.0, 5.93024, 1.46766]]}, "stress": {"__ndarray__": [[6], "float64", [0.010263169357564002, 0.010263169357564002, 0.0021536576899225217, -0.0, -0.0, -0.0]]}, "unique_id": "ad48016136b18cd9abf2a0fd97e4284d", "user": "hecc"}, "ids": [1], "nextid": 2}