{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.80011, 0.0, 0.0, 4.400055, 7.621119, 0.0, 0.0, 0.0, 33.531212]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45]}}], "ctime": 23.77145482014503, "energy": -117.2165461, "forces": {"__ndarray__": [[46, 3], "float64", [0.0, -0.0, -0.002133, 0.0, -0.0, 0.00676, 0.001318, 0.001274, 0.000499, -0.000444, -0.001778, 0.000499, 0.001762, 0.000504, 0.000499, 0.0, -0.0, -0.004004, 0.000444, -0.001778, 0.000499, -0.001762, 0.000504, 0.000499, -0.001318, 0.001274, 0.000499, 0.0, -0.0, 0.006854, -0.002504, -0.001446, 0.001291, 0.003288, -0.001899, 0.001836, 0.0, 0.002892, 0.001291, 0.0, 0.003797, 0.001836, -0.003288, -0.001899, 0.001836, 0.002971, -0.001716, -0.001304, 0.002504, -0.001446, 0.001291, 0.0, 0.003431, -0.001304, -0.002971, -0.001716, -0.001304, 0.000335, 0.000194, 0.00044, 0.0, -0.000387, 0.00044, -0.000504, 0.000291, 0.003115, -0.000335, 0.000194, 0.00044, -0.003035, -0.001752, 0.002633, 0.0, 0.003504, 0.002633, 0.0, -0.000582, 0.003115, 0.003035, -0.001752, 0.002633, 0.000504, 0.000291, 0.003115, 0.0, -0.0, -0.014887, 0.010628, 0.01435, 0.002139, -0.007114, -0.016379, 0.002139, 0.017742, 0.002029, 0.002139, -0.0, -0.0, 0.010555, 0.007114, -0.016379, 0.002139, -0.017742, 0.002029, 0.002139, -0.010628, 0.01435, 0.002139, 0.0, -0.0, 0.04785, 0.007601, 0.004388, -0.007227, 0.001803, -0.001041, -0.026547, -0.0, -0.008776, -0.007227, -0.0, 0.002081, -0.026547, -0.001803, -0.001041, -0.026547, -0.007136, 0.00412, 0.00349, -0.007601, 0.004388, -0.007227, -0.0, -0.00824, 0.00349, 0.007136, 0.00412, 0.00349]]}, "free_energy": -117.22431753, "key_value_pairs": {"str_E": -117.21655, "slab_E": -116.31755, "atom_E": -0.0039355698, "ads_E": -0.8950644302000009, "distance": 2.30223, "Dipole_val": -2.11873, "plane_index": 111, "ads_site": "0t"}, "magmom": -0.0003248, "mtime": 25.093556527586415, "numbers": {"__ndarray__": [[46], "int32", [12, 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]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[46, 3], "float64", [4.40005, 2.54037, 13.848, 4.40005, 2.54037, 11.29819, 5.86211, 5.06718, 11.54577, 2.9428, 0.0108, 11.54577, 7.31936, 2.54314, 11.54577, 8.80011, 5.08075, 11.52202, 5.85731, 0.0108, 11.54577, 1.48075, 2.54314, 11.54577, 2.938, 5.06718, 11.54577, 0.0, 0.0, 11.50435, 1.47382, 0.85091, 9.12792, 2.9133, 3.39874, 9.05417, 4.40005, 5.91929, 9.12792, 4.40005, 0.82362, 9.05417, 5.8868, 3.39874, 9.05417, 7.33041, 5.92928, 9.12976, 7.32629, 0.85091, 9.12792, 8.80011, 3.38368, 9.12976, 10.26981, 5.92928, 9.12976, 2.92666, 1.68971, 6.68942, 4.40006, 4.24171, 6.68942, 5.8667, 6.77435, 6.72242, 5.87345, 1.68971, 6.68942, 7.33691, 4.23597, 6.70317, 8.80011, 6.77032, 6.70317, 8.80011, 1.69354, 6.72242, 10.26332, 4.23597, 6.70317, 11.73352, 6.77435, 6.72242, 4.40005, 2.54037, 4.31114, 5.86674, 5.08075, 4.31114, 2.93337, 0.0, 4.31114, 7.33343, 2.54037, 4.31114, 8.80011, 5.08075, 4.31114, 5.86674, 0.0, 4.31114, 1.46668, 2.54037, 4.31114, 2.93337, 5.08075, 4.31114, 0.0, 0.0, 4.31114, 1.46668, 0.84679, 1.91607, 2.93337, 3.38716, 1.91607, 4.40006, 5.92754, 1.91607, 4.40005, 0.84679, 1.91607, 5.86673, 3.38716, 1.91607, 7.33342, 5.92754, 1.91607, 7.33343, 0.84679, 1.91607, 8.80011, 3.38716, 1.91607, 10.2668, 5.92754, 1.91607]]}, "stress": {"__ndarray__": [[6], "float64", [0.005706568103231182, 0.005706568103231182, 2.3411900731188102e-05, -0.0, -0.0, -0.0]]}, "unique_id": "2fb251af4abf74ba49445f37bf94a032", "user": "hecc"}, "ids": [1], "nextid": 2}