{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.713081, 0.0, 0.0, 0.0, 7.713081, 0.0, 0.0, 0.0, 29.087848]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53]}}], "ctime": 23.77145485243449, "energy": -195.39900626, "forces": {"__ndarray__": [[55, 3], "float64", [-0.0, -0.0, -0.009913, -0.0, 0.001084, -0.002856, -0.0, -0.001084, -0.002856, 0.001084, -0.0, -0.002856, 0.001271, 0.001271, -0.003372, 0.001271, -0.001271, -0.003372, -0.001084, -0.0, -0.002856, -0.001271, 0.001271, -0.003372, -0.001271, -0.001271, -0.003372, -0.000256, 0.000256, -0.001434, -0.000256, -0.000256, -0.001434, 0.002123, -0.0, -0.000313, -0.0, -0.002123, -0.000313, -0.0, 0.002123, -0.000313, -0.0, 0.0, 0.003148, 0.000256, 0.000256, -0.001434, 0.000256, -0.000256, -0.001434, -0.002123, -0.0, -0.000313, -0.0, 0.0, -0.003882, -0.0, 0.000817, -0.003812, -0.0, -0.000817, -0.003812, 0.000817, 0.0, -0.003812, -0.000148, -0.000148, -0.003557, -0.000148, 0.000148, -0.003557, -0.000817, -0.0, -0.003812, 0.000148, -0.000148, -0.003557, 0.000148, 0.000148, -0.003557, -0.00019, 0.00019, 0.002055, -0.00019, -0.00019, 0.002055, -0.000838, 0.0, 0.000587, -0.0, 0.000838, 0.000587, -0.0, -0.000838, 0.000587, -0.0, -0.0, -0.000533, 0.00019, 0.00019, 0.002055, 0.00019, -0.00019, 0.002055, 0.000838, -0.0, 0.000587, -0.0, -0.0, -0.197079, -0.0, -0.006704, -0.184477, -0.0, 0.006704, -0.184477, -0.006704, -0.0, -0.184477, -0.00163, -0.00163, -0.203616, -0.00163, 0.00163, -0.203616, 0.006704, -0.0, -0.184477, 0.00163, -0.00163, -0.203616, 0.00163, 0.00163, -0.203616, 0.006582, -0.006582, 0.206179, 0.006582, 0.006582, 0.206179, 0.014794, -0.0, 0.192014, -0.0, -0.014794, 0.192014, -0.0, 0.014794, 0.192014, -0.0, -0.0, 0.213607, -0.006582, -0.006582, 0.206179, -0.006582, 0.006582, 0.206179, -0.014794, -0.0, 0.192014, -0.0, -0.0, 0.005063]]}, "free_energy": -195.40391573, "key_value_pairs": {"str_E": -195.39901, "slab_E": -190.59214, "atom_E": -3.123956, "ads_E": -1.6829140000000034, "distance": -1.46898, "Dipole_val": 1.6443, "plane_index": 100, "ads_site": "0t"}, "magmom": -0.0003865, "mtime": 25.14920311504571, "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, 7]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[55, 3], "float64", [1.28552, 1.28552, 10.16736, 1.28552, 3.82431, 10.40256, 1.28552, 6.4598, 10.40256, 3.82431, 1.28552, 10.40256, 3.8682, 3.8682, 10.33362, 3.8682, 6.41591, 10.33362, 6.4598, 1.28552, 10.40256, 6.41591, 3.8682, 10.33362, 6.41591, 6.41591, 10.33362, 2.58712, 7.69699, 8.52121, 2.58712, 2.58712, 8.52121, 2.55062, 5.14206, 8.6013, 5.14206, 0.02041, 8.6013, 5.14206, 2.55062, 8.6013, 5.14206, 5.14206, 8.56544, 7.69699, 7.69699, 8.52121, 7.69699, 2.58712, 8.52121, 0.02041, 5.14206, 8.6013, 1.28552, 1.28552, 6.74405, 1.28552, 3.86998, 6.73067, 1.28552, 6.41413, 6.73067, 3.86998, 1.28552, 6.73067, 3.86204, 3.86204, 6.74697, 3.86204, 6.42207, 6.74697, 6.41413, 1.28552, 6.73067, 6.42207, 3.86204, 6.74697, 6.42207, 6.42207, 6.74697, 2.57164, 7.71246, 4.91885, 2.57164, 2.57164, 4.91885, 2.57623, 5.14206, 4.91056, 5.14206, 7.70787, 4.91056, 5.14206, 2.57623, 4.91056, 5.14206, 5.14206, 4.91367, 7.71246, 7.71246, 4.91885, 7.71246, 2.57164, 4.91885, 7.70787, 5.14206, 4.91056, 1.28552, 1.28552, 3.09058, 1.28552, 3.85654, 3.09058, 1.28552, 6.42756, 3.09058, 3.85654, 1.28552, 3.09058, 3.85654, 3.85654, 3.09058, 3.85654, 6.42756, 3.09058, 6.42756, 1.28552, 3.09058, 6.42756, 3.85654, 3.09058, 6.42756, 6.42756, 3.09058, 2.57102, 0.0, 1.27259, 2.57102, 2.57102, 1.27259, 2.57102, 5.14206, 1.27259, 5.14206, 0.0, 1.27259, 5.14206, 2.57102, 1.27259, 5.14206, 5.14206, 1.27259, 0.0, 0.0, 1.27259, 0.0, 2.57102, 1.27259, 0.0, 5.14206, 1.27259, 1.28552, 1.28552, 11.87154]]}, "stress": {"__ndarray__": [[6], "float64", [0.00903260590132311, 0.00903260590132311, 0.0027185954054335932, -0.0, -0.0, -0.0]]}, "unique_id": "3ae3a74c92854452bdb989bb74c358e4", "user": "hecc"}, "ids": [1], "nextid": 2}