{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.895353, 0.0, 0.0, 0.0, 12.579929, 0.0, 0.0, 0.0, 32.616296]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71]}}], "ctime": 23.77145453021499, "energy": -222.24880046, "forces": {"__ndarray__": [[73, 3], "float64", [0.0, -0.003751, 0.002746, 0.0, 0.003751, 0.002746, 0.0, 0.0, -0.006505, -0.002762, 0.000169, 0.003261, -0.002762, -0.000169, 0.003261, 0.000539, 0.0, 0.001559, 0.002762, 0.000169, 0.003261, 0.002762, -0.000169, 0.003261, -0.000539, 0.0, 0.001559, 0.001678, -0.000884, -0.00135, 3.7e-05, 0.0, 0.001351, 0.001678, 0.000884, -0.00135, 0.0, -0.000238, 0.002878, 0.0, 0.0, 0.000818, 0.0, 0.000238, 0.002878, -0.001678, -0.000884, -0.00135, -3.7e-05, 0.0, 0.001351, -0.001678, 0.000884, -0.00135, 0.0, 0.000696, -0.001492, 0.0, -0.000696, -0.001492, 0.0, 0.0, -0.002293, -9.3e-05, -0.00016, 0.000569, -9.3e-05, 0.00016, 0.000569, 0.00122, 0.0, -0.002409, 9.3e-05, -0.00016, 0.000569, 9.3e-05, 0.00016, 0.000569, -0.00122, 0.0, -0.002409, 0.001448, 0.001129, -0.000224, 0.001452, 0.0, -0.00108, 0.001448, -0.001129, -0.000224, 0.0, -0.000146, -0.001331, 0.0, 0.0, 0.000743, 0.0, 0.000146, -0.001331, -0.001448, 0.001129, -0.000224, -0.001452, 0.0, -0.00108, -0.001448, -0.001129, -0.000224, 0.0, -0.000353, -0.001894, 0.0, 0.000353, -0.001894, 0.0, 0.0, 0.000201, -0.0007, -0.000149, -0.000256, -0.0007, 0.000149, -0.000256, 0.000891, 0.0, 0.000406, 0.0007, -0.000149, -0.000256, 0.0007, 0.000149, -0.000256, -0.000891, 0.0, 0.000406, -0.001593, -0.000509, 0.000943, -0.000578, 0.0, 8e-06, -0.001593, 0.000509, 0.000943, 0.0, 0.000375, -0.001697, 0.0, 0.0, 0.002038, 0.0, -0.000375, -0.001697, 0.001593, -0.000509, 0.000943, 0.000578, 0.0, 8e-06, 0.001593, 0.000509, 0.000943, 0.0, -0.011937, -0.517107, 0.0, 0.011937, -0.517107, 0.0, 0.0, -0.448518, -0.010077, -0.000147, -0.530417, -0.010077, 0.000147, -0.530417, -0.01893, 0.0, -0.505847, 0.010077, -0.000147, -0.530417, 0.010077, 0.000147, -0.530417, 0.01893, 0.0, -0.505847, -0.022925, -0.001614, 0.502101, 0.008294, 0.0, 0.508757, -0.022925, 0.001614, 0.502101, 0.0, -0.007987, 0.550222, 0.0, 0.0, 0.48424, 0.0, 0.007987, 0.550222, 0.022925, -0.001614, 0.502101, -0.008294, 0.0, 0.508757, 0.022925, 0.001614, 0.502101, 0.0, 0.0, 0.000638]]}, "free_energy": -222.31424164, "key_value_pairs": {"str_E": -222.2488, "slab_E": -218.52697, "atom_E": -0.42381475, "ads_E": -3.298015249999983, "distance": 2.03805, "Dipole_val": 2.89387, "plane_index": 110, "ads_site": "0t"}, "magmom": 0.0, "mtime": 24.87278505465983, "numbers": {"__ndarray__": [[73], "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, 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, 9]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[73, 3], "float64", [0.74128, 4.19067, 11.40442, 0.74128, 8.38926, 11.40442, 0.74128, 0.0, 11.47382, 3.70159, 4.1954, 11.39748, 3.70159, 8.38453, 11.39748, 3.74454, 0.0, 11.36578, 6.67632, 4.1954, 11.39748, 6.67632, 8.38453, 11.39748, 6.63337, 0.0, 11.36578, 2.23012, 2.10174, 10.17175, 2.22085, 6.28996, 10.18641, 2.23012, 10.47819, 10.17175, 5.18895, 2.12049, 10.15129, 5.18895, 6.28996, 10.18877, 5.18895, 10.45944, 10.15129, 8.14779, 2.10174, 10.17175, 8.15706, 6.28996, 10.18641, 8.14779, 10.47819, 10.17175, 0.74128, 4.20367, 8.57911, 0.74128, 8.37626, 8.57911, 0.74128, 0.0, 8.71102, 3.70591, 4.19973, 8.56836, 3.70591, 8.3802, 8.56836, 3.70056, 0.0, 8.56382, 6.67201, 4.19973, 8.56836, 6.67201, 8.3802, 8.56836, 6.67736, 0.0, 8.56382, 2.21433, 2.09256, 7.19, 2.22437, 6.28996, 7.18692, 2.21433, 10.48737, 7.19, 5.18895, 2.09915, 7.17259, 5.18895, 6.28996, 7.18427, 5.18895, 10.48078, 7.17259, 8.16359, 2.09256, 7.19, 8.15354, 6.28996, 7.18692, 8.16359, 10.48737, 7.19, 0.74128, 4.19125, 5.71055, 0.74128, 8.38868, 5.71055, 0.74128, 0.0, 5.76563, 3.70415, 4.19296, 5.70358, 3.70415, 8.38697, 5.70358, 3.70117, 0.0, 5.70747, 6.67377, 4.19296, 5.70358, 6.67377, 8.38697, 5.70358, 6.67674, 0.0, 5.70747, 2.21779, 2.09054, 4.26339, 2.22192, 6.28996, 4.2645, 2.21779, 10.48939, 4.26339, 5.18895, 2.0988, 4.25887, 5.18895, 6.28996, 4.26232, 5.18895, 10.48113, 4.25887, 8.16013, 2.09054, 4.26339, 8.15599, 6.28996, 4.2645, 8.16013, 10.48939, 4.26339, 0.74128, 4.19331, 2.81687, 0.74128, 8.38662, 2.81687, 0.74128, 0.0, 2.81687, 3.7064, 4.19331, 2.81687, 3.7064, 8.38662, 2.81687, 3.7064, 0.0, 2.81687, 6.67151, 4.19331, 2.81687, 6.67151, 8.38662, 2.81687, 6.67151, 0.0, 2.81687, 2.22384, 2.09666, 1.3343, 2.22384, 6.28996, 1.3343, 2.22384, 10.48327, 1.3343, 5.18895, 2.09666, 1.3343, 5.18895, 6.28996, 1.3343, 5.18895, 10.48327, 1.3343, 8.15408, 2.09666, 1.3343, 8.15408, 6.28996, 1.3343, 8.15408, 10.48327, 1.3343, 0.74128, 0.0, 13.51187]]}, "stress": {"__ndarray__": [[6], "float64", [0.012315876878884488, 0.006148554330471479, 0.00194910471133995, -0.0, -0.0, -0.0]]}, "unique_id": "fb5eb0c4641cd31ab9fbb978b253f0c7", "user": "hecc"}, "ids": [1], "nextid": 2}