{"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": [37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54]}}], "ctime": 23.771455016643845, "energy": -195.018366, "forces": {"__ndarray__": [[55, 3], "float64", [-0.0, 0.00073, -0.001079, 0.00274, -0.000161, 0.002882, -0.000425, 0.001379, 0.003861, -0.0, 0.000765, 0.003543, 0.0, -0.001384, 0.003892, 0.000425, 0.001379, 0.003861, 7.2e-05, -0.000458, 0.002783, -0.00274, -0.000161, 0.002882, 0.0, -0.000688, 0.003598, -7.2e-05, -0.000458, 0.002783, -0.0, 0.000753, 0.000933, -0.000192, 0.00058, 0.004187, 0.000592, -0.000238, 0.005258, 0.00013, -0.000782, 0.006089, -0.0, 0.000872, 0.006019, -0.000592, -0.000238, 0.005258, -0.00013, -0.000782, 0.006089, 0.000192, 0.00058, 0.004187, 0.0, -0.001675, 0.005054, -0.003629, -0.002716, 0.001108, -0.0, 0.002557, 0.003495, -9e-05, 0.001046, 0.001616, 0.003629, -0.002716, 0.001108, 0.001808, 0.000109, 0.000694, 0.0, -1.2e-05, 0.002206, -0.0, 0.001055, 0.001303, -0.001808, 0.000109, 0.000694, 9e-05, 0.001046, 0.001616, 0.000395, -0.000241, 0.004336, -0.001014, 0.000616, -0.000686, -0.0, 0.000852, 0.003074, 0.0, -0.002234, -0.001782, 0.001014, 0.000616, -0.000686, 0.002249, 0.000181, -0.000451, -0.000395, -0.000241, 0.004336, -0.0, 0.000946, 0.003445, -0.002249, 0.000181, -0.000451, 0.0, -0.002592, -0.069098, 0.003125, 0.004241, -0.066218, 0.001303, -0.004783, -0.072801, 0.002297, -0.000306, -0.078096, -0.0, 0.004, -0.063903, -0.001303, -0.004783, -0.072801, -0.002297, -0.000306, -0.078096, -0.003125, 0.004241, -0.066218, 0.0, -0.000533, -0.089017, 0.002391, 0.003043, 0.06301, 0.0, -0.00285, 0.068083, -0.001009, -0.001088, 0.060397, -0.002391, 0.003043, 0.06301, -0.002274, -0.00156, 0.062435, -0.0, 0.001161, 0.061954, -0.0, 0.00055, 0.057472, 0.002274, -0.00156, 0.062435, 0.001009, -0.001088, 0.060397]]}, "free_energy": -195.22674375, "key_value_pairs": {"str_E": -195.01837, "slab_E": -192.84492, "atom_E": -0.225, "ads_E": -1.9484500000000025, "distance": 2.38444, "Dipole_val": -4.5131, "plane_index": 111, "ads_site": "1b"}, "magmom": -4e-07, "mtime": 24.98234696553406, "numbers": {"__ndarray__": [[55], "int32", [11, 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]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[55, 3], "float64", [2.57103, 2.22791, 14.35477, 3.86975, 2.22572, 11.89384, 5.1386, 4.45293, 11.96607, 2.57102, 0.01547, 11.97032, 6.42757, 2.224, 11.95876, 7.71654, 4.45293, 11.96607, 5.14028, 0.00099, 11.97028, 8.98538, 2.22572, 11.89384, 2.57103, 4.43863, 11.96974, 0.00177, 0.00099, 11.97028, 2.57102, 1.48069, 9.82765, 3.85655, 3.71746, 9.84903, 5.14282, 5.94025, 9.87602, 5.14773, 1.47853, 9.85072, 6.42757, 3.71053, 9.87555, 7.71231, 5.94025, 9.87602, 7.7074, 1.47853, 9.85072, 8.99858, 3.71746, 9.84903, 10.28411, 5.93572, 9.88094, 1.28292, 0.73892, 7.75803, 2.57102, 2.97179, 7.75378, 3.85627, 5.19955, 7.76979, 3.85913, 0.73892, 7.75803, 5.1445, 2.96913, 7.76527, 6.42756, 5.19533, 7.7764, 6.42757, 0.73822, 7.76391, 7.71063, 2.96913, 7.76527, 8.99887, 5.19955, 7.76979, 3.85737, 2.22668, 5.65875, 5.14274, 4.45382, 5.66413, 6.42756, 6.67766, 5.66047, 6.42757, 2.22642, 5.66059, 7.7124, 4.45382, 5.66413, 8.9993, 6.67882, 5.65813, 8.99776, 2.22668, 5.65875, 10.28411, 4.45535, 5.6601, 11.56892, 6.67882, 5.65813, 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]]}, "stress": {"__ndarray__": [[6], "float64", [0.007754656907798515, 0.007925187420135897, 0.0009446898552571865, 3.83228660329232e-06, -0.0, -0.0]]}, "unique_id": "ba8c986242c006d3fe22a81a5500485e", "user": "hecc"}, "ids": [1], "nextid": 2}