{"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": [55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72]}}], "ctime": 23.77145444627128, "energy": -221.32656654, "forces": {"__ndarray__": [[73, 3], "float64", [-0.0, 0.0, -0.002806, -0.002952, 0.001418, 0.002254, -0.003542, 0.0, -0.000294, -0.002952, -0.001418, 0.002254, 0.002952, 0.001418, 0.002254, 0.003542, 0.0, -0.000294, 0.002952, -0.001418, 0.002254, -0.0, 0.002255, 0.003685, -0.0, 0.0, -0.001555, -0.0, -0.002255, 0.003685, -0.0, 0.0, 0.009764, -0.0, -0.001327, -0.000941, -0.0, 0.001327, -0.000941, -0.002687, 0.0, -0.000931, 0.000666, 0.00047, -0.003381, 0.000666, -0.00047, -0.003381, 0.002687, 0.0, -0.000931, -0.000666, 0.00047, -0.003381, -0.000666, -0.00047, -0.003381, 0.001329, 0.000772, 0.001332, 0.000657, 0.0, -0.003484, 0.001329, -0.000772, 0.001332, -0.001329, 0.000772, 0.001332, -0.000657, 0.0, -0.003484, -0.001329, -0.000772, 0.001332, -0.0, -0.000129, 0.000491, -0.0, 0.0, 0.000216, -0.0, 0.000129, 0.000491, -0.0, 0.0, -0.006529, -0.0, -0.003913, -0.00242, -0.0, 0.003913, -0.00242, -0.001685, 0.0, 0.001421, 0.000413, -0.001098, -0.001915, 0.000413, 0.001098, -0.001915, 0.001685, 0.0, 0.001421, -0.000413, -0.001098, -0.001915, -0.000413, 0.001098, -0.001915, 0.000106, -0.000344, -1.9e-05, -0.001341, 0.0, -0.00103, 0.000106, 0.000344, -1.9e-05, -0.000106, -0.000344, -1.9e-05, 0.001341, 0.0, -0.00103, -0.000106, 0.000344, -1.9e-05, -0.0, 0.001123, 0.001657, -0.0, 0.0, -0.000245, -0.0, -0.001123, 0.001657, -0.0, 0.0, 0.001004, -0.0, -0.001255, -0.00488, -0.0, 0.001255, -0.00488, 0.001001, 0.0, -0.00224, -9e-05, -0.001383, -0.000812, -9e-05, 0.001383, -0.000812, -0.001001, 0.0, -0.00224, 9e-05, -0.001383, -0.000812, 9e-05, 0.001383, -0.000812, 0.022567, -0.027147, -0.511808, 0.00803, 0.0, -0.511716, 0.022567, 0.027147, -0.511808, -0.022567, -0.027147, -0.511808, -0.00803, 0.0, -0.511716, -0.022567, 0.027147, -0.511808, -0.0, -0.017293, -0.504844, -0.0, 0.0, -0.514042, -0.0, 0.017293, -0.504844, -0.0, 0.0, 0.548999, -0.0, 0.008398, 0.504366, -0.0, -0.008398, 0.504366, -0.019051, 0.0, 0.512066, -0.012753, -0.005416, 0.510195, -0.012753, 0.005416, 0.510195, 0.019051, 0.0, 0.512066, 0.012753, -0.005416, 0.510195, 0.012753, 0.005416, 0.510195]]}, "free_energy": -221.39322215, "key_value_pairs": {"str_E": -221.32657, "slab_E": -218.52697, "atom_E": -1.1170954, "ads_E": -1.6825045999999981, "distance": 0.549619, "Dipole_val": -0.1809, "plane_index": 110, "ads_site": "2f"}, "magmom": 1.4e-06, "mtime": 24.872821880421245, "numbers": {"__ndarray__": [[73], "int32", [1, 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]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[73, 3], "float64", [2.22384, 2.09666, 11.99409, 0.68055, 4.22529, 11.43091, 0.75776, 8.38662, 11.42968, 0.68055, 12.54794, 11.43091, 3.76713, 4.22529, 11.43091, 3.68992, 8.38662, 11.42968, 3.76713, 12.54794, 11.43091, 6.67151, 4.20094, 11.42058, 6.67151, 8.38662, 11.44447, 6.67151, 12.57229, 11.42058, 2.22384, 2.09666, 10.34814, 2.22384, 6.28157, 10.19942, 2.22384, 10.49167, 10.19942, 5.20984, 2.09666, 10.15636, 5.18875, 6.30978, 10.19202, 5.18875, 10.46346, 10.19202, 8.13319, 2.09666, 10.15636, 8.15428, 6.30978, 10.19202, 8.15428, 10.46346, 10.19202, 0.73508, 4.21266, 8.59358, 0.74221, 8.38662, 8.58659, 0.73508, 12.56057, 8.59358, 3.7126, 4.21266, 8.59358, 3.70547, 8.38662, 8.58659, 3.7126, 12.56057, 8.59358, 6.67151, 4.20768, 8.57883, 6.67151, 8.38662, 8.60105, 6.67151, 12.56556, 8.57883, 2.22384, 2.09666, 7.3467, 2.22384, 6.29461, 7.19718, 2.22384, 10.47862, 7.19718, 5.18133, 2.09666, 7.19788, 5.19132, 6.29632, 7.19146, 5.19132, 10.47692, 7.19146, 8.16169, 2.09666, 7.19788, 8.15171, 6.29632, 7.19146, 8.15171, 10.47692, 7.19146, 0.74801, 4.18521, 5.71838, 0.74154, 8.38662, 5.70866, 0.74801, 0.00809, 5.71838, 3.69967, 4.18521, 5.71838, 3.70614, 8.38662, 5.70866, 3.69967, 0.00809, 5.71838, 6.67151, 4.1885, 5.71145, 6.67151, 8.38662, 5.7082, 6.67151, 0.0048, 5.71145, 2.22384, 2.09666, 4.3153, 2.22384, 6.28447, 4.27207, 2.22384, 10.48877, 4.27207, 5.18376, 2.09666, 4.26978, 5.1879, 6.28753, 4.26689, 5.1879, 10.4857, 4.26689, 8.15927, 2.09666, 4.26978, 8.15513, 6.28753, 4.26689, 8.15513, 10.4857, 4.26689, 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]]}, "stress": {"__ndarray__": [[6], "float64", [0.012939703232998269, 0.0068638125517703225, 0.0019430254814513394, -0.0, -0.0, -0.0]]}, "unique_id": "e5c8b0e66a2224852db507a3c95652f1", "user": "hecc"}, "ids": [1], "nextid": 2}