{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.895353, 0.0, 0.0, 4.447677, 7.703602, 0.0, 0.0, 0.0, 33.894119]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44]}}], "ctime": 23.77145459813031, "energy": -142.38503543, "forces": {"__ndarray__": [[46, 3], "float64", [-0.0, -0.0, -0.006648, 4.2e-05, 0.000747, -0.002052, -0.000625, -0.00041, -0.002052, 0.000668, -0.000337, -0.002052, 0.0, -0.0, 0.001807, 0.000625, -0.00041, -0.002052, -0.000668, -0.000337, -0.002052, -4.2e-05, 0.000747, -0.002052, 0.0, -0.0, -0.0041, -0.000775, -0.000447, 0.001073, -0.00135, 0.000779, -0.000224, 0.0, 0.000895, 0.001073, -0.0, -0.001559, -0.000224, 0.00135, 0.000779, -0.000224, 0.000428, -0.000247, 0.000473, 0.000775, -0.000447, 0.001073, 0.0, 0.000494, 0.000473, -0.000428, -0.000247, 0.000473, 0.00125, 0.000722, -0.000317, -0.0, -0.001443, -0.000317, 0.000603, -0.000348, -0.002729, -0.00125, 0.000722, -0.000317, -0.000125, -7.2e-05, -0.002496, 0.0, 0.000145, -0.002496, 0.0, 0.000697, -0.002729, 0.000125, -7.2e-05, -0.002496, -0.000603, -0.000348, -0.002729, -0.0, -0.0, -0.034102, 0.032844, -0.006829, -0.073591, 0.022336, -0.025029, -0.073591, 0.010508, 0.031858, -0.073591, 0.0, -0.0, -0.034294, -0.022336, -0.025029, -0.073591, -0.010508, 0.031858, -0.073591, -0.032844, -0.006829, -0.073591, 0.0, -0.0, -0.101175, 0.011666, 0.006735, 0.07732, 0.017874, -0.01032, 0.070165, -0.0, -0.01347, 0.07732, 0.0, 0.020639, 0.070165, -0.017874, -0.01032, 0.070165, 0.000891, -0.000514, 0.065712, -0.011666, 0.006735, 0.07732, 0.0, 0.001029, 0.065712, -0.000891, -0.000514, 0.065712, -0.0, -0.0, 0.005439]]}, "free_energy": -142.41666259, "key_value_pairs": {"str_E": -142.38504, "slab_E": -138.6846, "atom_E": -3.123956, "ads_E": -0.5764840000000144, "distance": 1.862, "Dipole_val": 1.3691, "plane_index": 111, "ads_site": "0t"}, "magmom": -7.85e-05, "mtime": 24.873428889099024, "numbers": {"__ndarray__": [[46], "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, 7]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[46, 3], "float64", [4.44767, 2.56786, 11.6264, 5.9513, 5.17139, 11.48181, 7.39244, 7.66753, 11.48181, 7.45421, 2.56828, 11.48181, 8.89536, 5.13574, 11.48551, 10.39826, 7.66753, 11.48181, 10.3365, 2.56828, 11.48181, 11.83941, 5.17139, 11.48181, 0.0, 0.0, 11.47836, 1.48872, 0.85951, 9.08558, 2.99476, 3.40671, 9.13161, 4.44768, 5.98458, 9.08558, 4.44767, 0.89018, 9.13161, 5.90059, 3.40671, 9.13161, 7.41252, 5.99185, 9.08261, 7.40663, 0.85951, 9.08558, 8.89535, 3.42351, 9.08261, 10.37819, 5.99185, 9.08261, 2.96529, 1.71201, 6.72365, 4.44768, 4.27958, 6.72365, 5.92926, 6.84821, 6.72271, 5.93006, 1.71201, 6.72365, 7.40381, 4.27459, 6.73848, 8.89536, 6.85803, 6.73848, 8.89535, 1.71079, 6.72271, 10.38691, 4.27459, 6.73848, 11.86145, 6.84821, 6.72271, 4.44767, 2.56786, 4.3578, 5.93023, 5.13574, 4.3578, 2.96511, 0.0, 4.3578, 7.4128, 2.56786, 4.3578, 8.89536, 5.13574, 4.3578, 5.93024, 0.0, 4.3578, 1.48256, 2.56786, 4.3578, 2.96512, 5.13574, 4.3578, 0.0, 0.0, 4.3578, 1.48256, 0.85595, 1.93681, 2.96511, 3.42382, 1.93681, 4.44768, 5.99169, 1.93681, 4.44767, 0.85595, 1.93681, 5.93023, 3.42382, 1.93681, 7.41279, 5.99169, 1.93681, 7.4128, 0.85595, 1.93681, 8.89535, 3.42382, 1.93681, 10.37792, 5.99169, 1.93681, 4.44767, 2.56786, 13.48841]]}, "stress": {"__ndarray__": [[6], "float64", [0.013468614957834742, 0.013468614957834742, 0.0008058412432427874, -0.0, 0.0, 0.0]]}, "unique_id": "d3719cd7027d1039352185117ff2a84b", "user": "hecc"}, "ids": [1], "nextid": 2}