{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.713081, 0.0, 0.0, 3.85654, 6.679724, 0.0, 0.0, 0.0, 33.587754]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53]}}], "ctime": 23.771454974071748, "energy": -197.50580128, "forces": {"__ndarray__": [[55, 3], "float64", [-0.002683, -0.001549, 0.000176, -0.0, 0.003098, 0.000176, 0.002751, -0.001588, 0.003704, 0.002683, -0.001549, 0.000176, 0.001457, 0.000841, -0.001208, 0.0, -0.001683, -0.001208, -0.0, 0.003177, 0.003704, -0.001457, 0.000841, -0.001208, -0.002751, -0.001588, 0.003704, -0.004097, -0.002366, -0.002534, 0.003709, -0.002141, -0.003904, -0.0, 0.004731, -0.002534, -0.0, 0.004282, -0.003904, -0.003709, -0.002141, -0.003904, -0.003518, 0.002031, 0.004878, 0.004097, -0.002366, -0.002534, 0.0, -0.004062, 0.004878, 0.003518, 0.002031, 0.004878, 0.0, 0.0, 0.001833, 0.00619, 0.003276, -0.001484, 0.000258, -0.006999, -0.001484, 0.005933, 0.003723, -0.001484, 0.0, 0.0, 0.001172, -0.000258, -0.006999, -0.001484, -0.005933, 0.003723, -0.001484, -0.00619, 0.003276, -0.001484, 0.0, 0.0, -0.003587, -0.002193, -0.001266, 0.000294, -0.0, 0.002532, 0.000294, 0.000902, -0.000521, -0.000193, 0.002193, -0.001266, 0.000294, 0.008431, 0.004868, -0.000308, 0.0, -0.009735, -0.000308, -0.0, 0.001042, -0.000193, -0.008431, 0.004868, -0.000308, -0.000902, -0.000521, -0.000193, -5.9e-05, -3.4e-05, -0.056961, -0.010773, 0.00622, -0.065578, -0.0, 6.9e-05, -0.056961, 0.0, -0.01244, -0.065578, 0.010773, 0.00622, -0.065578, -0.007088, 0.004092, -0.068728, 5.9e-05, -3.4e-05, -0.056961, 0.0, -0.008184, -0.068728, 0.007088, 0.004092, -0.068728, 0.0, 0.0, 0.059309, -0.004705, -0.004924, 0.063939, 0.001912, 0.006537, 0.063939, -0.006617, -0.001613, 0.063939, 0.0, 0.0, 0.07903, -0.001912, 0.006537, 0.063939, 0.006617, -0.001613, 0.063939, 0.004705, -0.004924, 0.063939, 0.0, 0.0, 0.067651, 0.0, 0.0, -0.009059]]}, "free_energy": -197.72730157, "key_value_pairs": {"str_E": -197.5058, "slab_E": -192.84492, "atom_E": -0.424, "ads_E": -4.236879999999991, "distance": 1.41222, "Dipole_val": 0.690708, "plane_index": 111, "ads_site": "2h"}, "magmom": 2e-07, "mtime": 24.983741612423856, "numbers": {"__ndarray__": [[55], "int32", [29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 9]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[55, 3], "float64", [3.87962, 2.2399, 11.90854, 5.14205, 4.4265, 11.90854, 6.48762, 6.64505, 11.97945, 6.40448, 2.2399, 11.90854, 7.71006, 4.4514, 11.92834, 5.14206, 0.0035, 11.92834, 8.99859, 2.29591, 11.97945, 2.57406, 4.4514, 11.92834, 11.50957, 6.64505, 11.97945, 2.56326, 1.4799, 9.87657, 3.85259, 3.71324, 9.84309, 5.14205, 5.9465, 9.87657, 5.14206, 1.47982, 9.84309, 6.43152, 3.71324, 9.84309, 7.69571, 5.94757, 9.87387, 7.72084, 1.4799, 9.87657, 8.9986, 3.6909, 9.87387, 10.30149, 5.94757, 9.87387, 1.28551, 0.74219, 7.76713, 2.56934, 2.96632, 7.76473, 3.85782, 5.19803, 7.76473, 3.85357, 0.74195, 7.76473, 5.14205, 2.96876, 7.76172, 6.42629, 5.19803, 7.76473, 6.43053, 0.74195, 7.76473, 7.71477, 2.96632, 7.76473, 8.9986, 5.19534, 7.80031, 3.85721, 2.22696, 5.66101, 5.14205, 4.45237, 5.66101, 6.42819, 6.67936, 5.66211, 6.4269, 2.22696, 5.66101, 7.71601, 4.45484, 5.6662, 8.9986, 6.67634, 5.6662, 8.99859, 2.22729, 5.66211, 10.28118, 4.45484, 5.6662, 11.569, 6.67936, 5.66211, 2.57102, 1.48438, 3.5687, 3.85654, 3.71096, 3.5687, 5.14205, 5.93753, 3.5687, 5.14206, 1.48438, 3.5687, 6.42757, 3.71096, 3.5687, 7.71308, 5.93753, 3.5687, 7.71308, 1.48438, 3.5687, 8.9986, 3.71096, 3.5687, 10.28411, 5.93753, 3.5687, 1.28551, 0.74219, 1.46946, 2.57102, 2.96876, 1.46946, 3.85654, 5.19534, 1.46946, 3.85654, 0.74219, 1.46946, 5.14205, 2.96876, 1.46946, 6.42756, 5.19534, 1.46946, 6.42757, 0.74219, 1.46946, 7.71308, 2.96876, 1.46946, 8.9986, 5.19534, 1.46946, 1.28551, 0.74219, 13.39167]]}, "stress": {"__ndarray__": [[6], "float64", [0.005756125685690694, 0.005756125685690694, 0.0013822758185637358, -0.0, 0.0, -0.0]]}, "unique_id": "a0fdfefbfdd4721f43e40dfb014ade45", "user": "hecc"}, "ids": [1], "nextid": 2}