{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.80011, 0.0, 0.0, 0.0, 12.445235, 0.0, 0.0, 0.0, 32.26707]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71]}}], "ctime": 23.77145467411736, "energy": -189.09597948, "forces": {"__ndarray__": [[73, 3], "float64", [-0.001207, 0.000737, -0.003887, 0.000345, 0.0, -0.000899, -0.001207, -0.000737, -0.003887, 0.001207, 0.000737, -0.003887, -0.000345, 0.0, -0.000899, 0.001207, -0.000737, -0.003887, -0.0, 0.005638, -0.000505, -0.0, 0.0, 0.000527, -0.0, -0.005638, -0.000505, -0.0, 0.0, 0.001573, -0.0, 0.003987, -0.001165, -0.0, -0.003987, -0.001165, -0.001072, 0.0, -0.001712, 0.001002, -0.001864, -0.002645, 0.001002, 0.001864, -0.002645, 0.001072, 0.0, -0.001712, -0.001002, -0.001864, -0.002645, -0.001002, 0.001864, -0.002645, 0.002351, -0.000178, -0.001276, -0.001469, 0.0, 0.002019, 0.002351, 0.000178, -0.001276, -0.002351, -0.000178, -0.001276, 0.001469, 0.0, 0.002019, -0.002351, 0.000178, -0.001276, -0.0, 0.004235, 0.001525, -0.0, 0.0, 0.005456, -0.0, -0.004235, 0.001525, -0.0, 0.0, -0.001176, -0.0, 0.001098, -0.001453, -0.0, -0.001098, -0.001453, -0.006788, 0.0, -0.004173, 0.000394, 0.00073, -0.001829, 0.000394, -0.00073, -0.001829, 0.006788, 0.0, -0.004173, -0.000394, 0.00073, -0.001829, -0.000394, -0.00073, -0.001829, -0.042872, 0.132091, -0.028296, -0.017456, 0.0, 0.037104, -0.042872, -0.132091, -0.028296, 0.042872, 0.132091, -0.028296, 0.017456, 0.0, 0.037104, 0.042872, -0.132091, -0.028296, -0.0, 0.086952, 0.00701, -0.0, 0.0, 0.02144, -0.0, -0.086952, 0.00701, -0.0, 0.0, -0.171786, -0.0, 0.014097, 0.041916, -0.0, -0.014097, 0.041916, 0.013789, 0.0, -0.032118, -0.011689, -0.002586, -0.000149, -0.011689, 0.002586, -0.000149, -0.013789, 0.0, -0.032118, 0.011689, -0.002586, -0.000149, 0.011689, 0.002586, -0.000149, -0.001935, 0.01403, -0.242659, 0.018309, 0.0, -0.249407, -0.001935, -0.01403, -0.242659, 0.001935, 0.01403, -0.242659, -0.018309, 0.0, -0.249407, 0.001935, -0.01403, -0.242659, -0.0, 0.015577, -0.260693, -0.0, 0.0, -0.264784, -0.0, -0.015577, -0.260693, -0.0, 0.0, 0.276777, -0.0, 0.021455, 0.268805, -0.0, -0.021455, 0.268805, 0.017866, 0.0, 0.292829, 0.010355, 0.006134, 0.264843, 0.010355, -0.006134, 0.264843, -0.017866, 0.0, 0.292829, -0.010355, 0.006134, 0.264843, -0.010355, -0.006134, 0.264843, -0.0, 0.0, -0.002596]]}, "free_energy": -189.10393894, "key_value_pairs": {"str_E": -189.09598, "slab_E": -183.62805, "atom_E": -3.123956, "ads_E": -2.3439739999999953, "distance": 0.403441, "Dipole_val": 0.849354, "plane_index": 110, "ads_site": "2f"}, "magmom": -8.8e-06, "mtime": 25.149385306875057, "numbers": {"__ndarray__": [[73], "int32", [47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 7]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[73, 3], "float64", [0.74482, 3.8314, 11.59269, 0.74334, 8.29683, 11.52833, 0.74482, 0.31701, 11.59269, 3.65523, 3.8314, 11.59269, 3.65671, 8.29683, 11.52833, 3.65523, 0.31701, 11.59269, 6.60008, 4.06008, 11.51763, 6.60008, 8.29683, 11.51255, 6.60008, 0.08833, 11.51763, 2.20003, 2.07421, 9.79558, 2.20003, 6.11901, 10.29642, 2.20003, 10.47463, 10.29642, 5.18475, 2.07421, 10.01524, 5.08865, 6.1392, 10.30003, 5.08865, 10.45444, 10.30003, 8.01542, 2.07421, 10.01524, 8.11151, 6.1392, 10.30003, 8.11151, 10.45444, 10.30003, 0.71946, 4.21019, 8.63067, 0.73549, 8.29683, 8.70608, 0.71946, 12.38345, 8.63067, 3.6806, 4.21019, 8.63067, 3.66457, 8.29683, 8.70608, 3.6806, 12.38345, 8.63067, 6.60008, 4.20672, 8.6349, 6.60008, 8.29683, 8.71737, 6.60008, 12.38692, 8.6349, 2.20003, 2.07421, 7.09089, 2.20003, 6.2562, 7.21316, 2.20003, 10.33744, 7.21316, 5.13684, 2.07421, 7.16904, 5.13792, 6.26281, 7.22097, 5.13792, 10.33083, 7.22097, 8.06332, 2.07421, 7.16904, 8.06225, 6.26281, 7.22097, 8.06225, 10.33083, 7.22097, 0.73334, 4.14841, 5.72008, 0.73334, 8.29683, 5.72008, 0.73334, 0.0, 5.72008, 3.66672, 4.14841, 5.72008, 3.66672, 8.29683, 5.72008, 3.66672, 0.0, 5.72008, 6.60008, 4.14841, 5.72008, 6.60008, 8.29683, 5.72008, 6.60008, 0.0, 5.72008, 2.20003, 2.07421, 4.25338, 2.20003, 6.22262, 4.25338, 2.20003, 10.37103, 4.25338, 5.13339, 2.07421, 4.25338, 5.13339, 6.22262, 4.25338, 5.13339, 10.37103, 4.25338, 8.06677, 2.07421, 4.25338, 8.06677, 6.22262, 4.25338, 8.06677, 10.37103, 4.25338, 0.73334, 4.14841, 2.78671, 0.73334, 8.29683, 2.78671, 0.73334, 0.0, 2.78671, 3.66672, 4.14841, 2.78671, 3.66672, 8.29683, 2.78671, 3.66672, 0.0, 2.78671, 6.60008, 4.14841, 2.78671, 6.60008, 8.29683, 2.78671, 6.60008, 0.0, 2.78671, 2.20003, 2.07421, 1.32001, 2.20003, 6.22262, 1.32001, 2.20003, 10.37103, 1.32001, 5.13339, 2.07421, 1.32001, 5.13339, 6.22262, 1.32001, 5.13339, 10.37103, 1.32001, 8.06677, 2.07421, 1.32001, 8.06677, 6.22262, 1.32001, 8.06677, 10.37103, 1.32001, 2.20003, 2.07421, 11.99613]]}, "stress": {"__ndarray__": [[6], "float64", [0.0050686172139655285, 0.004598369433403231, 0.0012687989411460524, -0.0, -0.0, -0.0]]}, "unique_id": "4cf96184d85e68f5cfb50b86e8d0d980", "user": "hecc"}, "ids": [1], "nextid": 2}