{"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": 23.771454464948416, "energy": -222.98095977, "forces": {"__ndarray__": [[73, 3], "float64", [0.002319, 0.000235, 0.000403, 0.002133, 0.0, -0.001919, 0.002319, -0.000235, 0.000403, -0.002319, 0.000235, 0.000403, -0.002133, 0.0, -0.001919, -0.002319, -0.000235, 0.000403, 0.0, 0.002898, 0.004171, 0.0, 0.0, 0.003167, 0.0, -0.002898, 0.004171, 0.0, 0.0, -0.002634, 0.0, 0.001799, 0.0026, 0.0, -0.001799, 0.0026, 0.005, 0.0, 0.000753, -0.000738, 0.002689, -0.002355, -0.000738, -0.002689, -0.002355, -0.005, 0.0, 0.000753, 0.000738, 0.002689, -0.002355, 0.000738, -0.002689, -0.002355, -0.000397, -0.002974, -0.000366, 0.000659, 0.0, 0.003649, -0.000397, 0.002974, -0.000366, 0.000397, -0.002974, -0.000366, -0.000659, 0.0, 0.003649, 0.000397, 0.002974, -0.000366, 0.0, -0.000411, -0.001618, 0.0, 0.0, -0.000708, 0.0, 0.000411, -0.001618, 0.0, 0.0, -0.003673, 0.0, -3e-05, -0.003521, 0.0, 3e-05, -0.003521, -0.000666, 0.0, 0.005145, 0.002621, -0.001351, -0.000869, 0.002621, 0.001351, -0.000869, 0.000666, 0.0, 0.005145, -0.002621, -0.001351, -0.000869, -0.002621, 0.001351, -0.000869, -0.003646, 0.000823, -0.000462, 0.002242, 0.0, -0.004138, -0.003646, -0.000823, -0.000462, 0.003646, 0.000823, -0.000462, -0.002242, 0.0, -0.004138, 0.003646, -0.000823, -0.000462, 0.0, -0.000752, 0.003785, 0.0, 0.0, 0.001973, 0.0, 0.000752, 0.003785, 0.0, 0.0, -0.000396, 0.0, 0.001097, -0.001288, 0.0, -0.001097, -0.001288, 0.001511, 0.0, 0.000182, -0.003024, -0.00122, -8.3e-05, -0.003024, 0.00122, -8.3e-05, -0.001511, 0.0, 0.000182, 0.003024, -0.00122, -8.3e-05, 0.003024, 0.00122, -8.3e-05, 0.004714, 0.02972, -0.519654, 0.015811, 0.0, -0.497208, 0.004714, -0.02972, -0.519654, -0.004714, 0.02972, -0.519654, -0.015811, 0.0, -0.497208, -0.004714, -0.02972, -0.519654, 0.0, 0.02632, -0.522271, 0.0, 0.0, -0.507605, 0.0, -0.02632, -0.522271, 0.0, 0.0, 0.531062, 0.0, 0.026124, 0.523379, -0.0, -0.026124, 0.523379, 0.047169, 0.0, 0.521536, -0.000463, -0.011171, 0.501576, -0.000463, 0.011171, 0.501576, -0.047169, 0.0, 0.521536, 0.000463, -0.011171, 0.501576, 0.000463, 0.011171, 0.501576, 0.0, 0.0, -0.000421]]}, "free_energy": -223.04450867, "key_value_pairs": {"str_E": -222.98096, "slab_E": -218.52697, "atom_E": -0.94462243, "ads_E": -3.5093675700000047, "distance": 0.863202, "Dipole_val": 0.303082, "plane_index": 110, "ads_site": "2f"}, "magmom": 2.1e-06, "mtime": 25.03348044818567, "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, 16]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[73, 3], "float64", [0.66706, 4.04053, 11.51543, 0.77883, 8.38662, 11.41458, 0.66706, 0.15277, 11.51543, 3.78061, 4.04053, 11.51543, 3.66885, 8.38662, 11.41458, 3.78061, 0.15277, 11.51543, 6.67151, 4.11689, 11.42979, 6.67151, 8.38662, 11.39422, 6.67151, 0.07642, 11.42979, 2.22384, 2.09666, 9.81796, 2.22384, 6.18861, 10.29815, 2.22384, 10.58462, 10.29815, 5.22389, 2.09666, 10.0172, 5.13752, 6.22854, 10.32829, 5.13752, 10.54469, 10.32829, 8.11913, 2.09666, 10.0172, 8.20551, 6.22854, 10.32829, 8.20551, 10.54469, 10.32829, 0.72703, 4.26197, 8.59454, 0.73479, 8.38662, 8.61651, 0.72703, 12.51126, 8.59454, 3.72064, 4.26197, 8.59454, 3.71289, 8.38662, 8.61651, 3.72064, 12.51126, 8.59454, 6.67151, 4.23837, 8.57694, 6.67151, 8.38662, 8.63865, 6.67151, 12.53487, 8.57694, 2.22384, 2.09666, 7.0888, 2.22384, 6.31916, 7.21763, 2.22384, 10.45407, 7.21763, 5.1791, 2.09666, 7.14695, 5.20272, 6.32023, 7.21983, 5.20272, 10.453, 7.21983, 8.16393, 2.09666, 7.14695, 8.14031, 6.32023, 7.21983, 8.14031, 10.453, 7.21983, 0.73513, 4.22373, 5.70964, 0.73556, 8.38662, 5.72937, 0.73513, 12.54951, 5.70964, 3.71255, 4.22373, 5.70964, 3.71212, 8.38662, 5.72937, 3.71255, 12.54951, 5.70964, 6.67151, 4.20996, 5.70784, 6.67151, 8.38662, 5.71756, 6.67151, 12.56328, 5.70784, 2.22384, 2.09666, 4.24819, 2.22384, 6.3016, 4.27697, 2.22384, 10.47163, 4.27697, 5.1892, 2.09666, 4.2632, 5.18735, 6.29804, 4.26603, 5.18735, 10.47519, 4.26603, 8.15383, 2.09666, 4.2632, 8.15567, 6.29804, 4.26603, 8.15567, 10.47519, 4.26603, 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, 2.22384, 2.09666, 12.37863]]}, "stress": {"__ndarray__": [[6], "float64", [0.012654896930075089, 0.007489143109583441, 0.001944810553061342, -0.0, -0.0, -0.0]]}, "unique_id": "ab6c4ac6236d6f4dbce8bc07cd88ef23", "user": "hecc"}, "ids": [1], "nextid": 2}