{"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": 23.771455011903917, "energy": -199.89626995, "forces": {"__ndarray__": [[55, 3], "float64", [-0.002428, 0.002128, 0.004436, 0.000883, -0.001188, 0.002012, -0.0, 0.000788, -0.000781, 0.0, -0.000534, -0.0026, -0.000883, -0.001188, 0.002012, 0.000891, 0.004161, -0.000562, 0.002428, 0.002128, 0.004436, 0.0, -0.005795, -0.001178, -0.000891, 0.004161, -0.000562, -0.0, 0.005608, 0.000694, 0.00151, 0.000703, -0.000148, -0.000497, 0.00565, 0.001317, -0.000728, -0.000782, 0.001767, 0.0, -0.000253, -0.002472, 0.000497, 0.00565, 0.001317, 0.000728, -0.000782, 0.001767, -0.00151, 0.000703, -0.000148, 0.0, -0.000234, -0.004192, 0.000488, 0.003226, -0.000781, -0.0, 0.008388, -0.000365, -0.001556, -0.000475, -0.003975, -0.000488, 0.003226, -0.000781, 0.00011, -0.000375, -0.002956, 0.0, -0.001269, 0.002218, -0.0, 0.001107, -6.6e-05, -0.00011, -0.000375, -0.002956, 0.001556, -0.000475, -0.003975, -0.000137, 0.000387, 0.002007, -0.000993, 0.001627, 0.002693, -0.0, 0.003139, 0.002074, -0.0, 0.002958, 0.002063, 0.000993, 0.001627, 0.002693, -0.004823, 0.000333, 0.000674, 0.000137, 0.000387, 0.002007, -0.0, 0.005927, 0.00407, 0.004823, 0.000333, 0.000674, 0.0, -0.002764, -0.083642, -0.002637, -0.007464, -0.084383, -0.014495, 0.001489, -0.078922, 0.006468, -0.009646, -0.057815, 0.0, -0.0218, -0.078553, 0.014495, 0.001489, -0.078922, -0.006468, -0.009646, -0.057815, 0.002637, -0.007464, -0.084383, 0.0, -0.000906, -0.056545, -0.001077, -2.4e-05, 0.077735, 0.0, -0.000197, 0.057598, -0.00055, 0.001735, 0.078244, 0.001077, -2.4e-05, 0.077735, 0.000424, -0.001451, 0.078288, -0.0, 0.001178, 0.075641, -0.0, 0.00027, 0.047923, -0.000424, -0.001451, 0.078288, 0.00055, 0.001735, 0.078244, -0.0, 0.004318, -0.001151]]}, "free_energy": -200.07908772, "key_value_pairs": {"str_E": -199.89627, "slab_E": -192.84492, "atom_E": -3.12, "ads_E": -3.931349999999985, "distance": 0.958058, "Dipole_val": 0.716352, "plane_index": 111, "ads_site": "1b"}, "magmom": -2.3e-06, "mtime": 24.98229833850646, "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", [3.92722, 2.16512, 12.02645, 5.16538, 4.44614, 11.91737, 6.42756, 6.63227, 11.91793, 6.42757, 2.19373, 11.90719, 7.68975, 4.44614, 11.91737, 9.00829, 6.66347, 11.90725, 8.92791, 2.16512, 12.02645, 10.28411, 4.51251, 12.03081, 11.55993, 6.66347, 11.90725, 2.57102, 1.47396, 9.86463, 3.84673, 3.68585, 9.86555, 5.13984, 5.91869, 9.84731, 5.13036, 1.47166, 9.85688, 6.42757, 3.68866, 9.84822, 7.7153, 5.91869, 9.84731, 7.72478, 1.47166, 9.85688, 9.00841, 3.68585, 9.86555, 10.28411, 5.90429, 9.85871, 1.28792, 0.72864, 7.76699, 2.57102, 2.9521, 7.75371, 3.8558, 5.17639, 7.76795, 3.85413, 0.72864, 7.76699, 5.1387, 2.95546, 7.76778, 6.42756, 5.18037, 7.75468, 6.42757, 0.7272, 7.77039, 7.71643, 2.95546, 7.76778, 8.99934, 5.17639, 7.76795, 3.85835, 2.21694, 5.66011, 5.13992, 4.44336, 5.65988, 6.42756, 6.67329, 5.65964, 6.42757, 2.21958, 5.66634, 7.71522, 4.44336, 5.65988, 8.99797, 6.66995, 5.66628, 1.2837, 2.21694, 5.66011, 2.57103, 4.44513, 5.66014, 3.85716, 6.66995, 5.66628, 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, 2.57103, 2.94481, 12.98887]]}, "stress": {"__ndarray__": [[6], "float64", [0.005020445246531962, 0.005223650059143343, 0.0013741993057548429, -0.00016885778789164568, 0.0, -0.0]]}, "unique_id": "8c0facc96fa6f3f48f482be5407cd3b6", "user": "hecc"}, "ids": [1], "nextid": 2}