{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [10.27630043, 0.0, 0.0, -2.569050074, 4.449725255, 0.0, 0.0, 0.0, 25.488199234]]}, "ctime": 21.04152170145824, "energy": -193.71541634, "forces": {"__ndarray__": [[49, 3], "float64", [0.031606, 0.015987, 0.154051, -0.001022, 0.04794, -0.132169, 0.001127, 0.020388, -0.036137, 0.003015, -0.005978, 0.016958, -0.034888, -0.045816, 0.057383, -0.012622, -0.030733, -0.091769, 0.029648, 0.019377, 0.154051, 0.041007, -0.024855, -0.132169, 0.01822, -0.009218, -0.036137, -0.00367, 0.0056, 0.016958, -0.057122, -0.007306, 0.057383, -0.032927, 0.004436, -0.091769, -0.037117, -0.021429, 0.117168, 0.043204, 0.024943, 0.00553, -0.004662, -0.002692, 0.04135, 0.014436, 0.008334, -0.064725, -0.002661, -0.001536, -0.039234, 0.004421, 0.002553, -0.022092, -0.048985, -0.028281, 0.304881, 0.000401, 0.000231, -0.056706, -0.006019, -0.003475, 0.000461, 0.002997, 0.00173, -0.007644, -0.051097, -0.029501, -0.095352, 0.019906, 0.011493, -0.224473, 0.056344, 0.015155, 0.152547, 0.057689, -0.002768, -0.13451, 0.010364, -0.012478, -0.023346, -0.013965, 0.003668, 0.032232, -0.025363, 0.011728, 0.009867, -0.050245, -0.022977, 0.02902, 0.041297, 0.041217, 0.152547, 0.026448, 0.051344, -0.13451, -0.005624, 0.015215, -0.023346, -0.003806, -0.013928, 0.032232, -0.002525, -0.027828, 0.009867, -0.045022, -0.032024, 0.02902, -0.053474, -0.030873, 0.27148, 0.011733, 0.006774, -0.068169, -0.00726, -0.004191, 0.008468, 0.001705, 0.000984, -0.008714, -0.049985, -0.028858, -0.092733, 0.029125, 0.016815, -0.213601, -0.062859, -0.036291, 0.1362, 0.052633, 0.030387, 0.041081, -0.005143, -0.002969, 0.058496, 0.024094, 0.01391, -0.088026, -0.007014, -0.004049, 0.01271, 0.119359, 0.068911, -0.022755, -0.0157, -0.009064, -0.061857]]}, "free_energy": -193.71541634, "key_value_pairs": {"adsorption_surface_energy": -171.516, "adsorption_atomic_energy": -0.276, "absorption_structural_energy": -193.715, "absorption_energy": -21.924, "layer_distance": 1.163, "delta_charge_bader": 0.062, "dipole_bader": 0.345, "delta_charge_hirf": 1.282, "dipole_hirf": 7.158, "index": "(111)", "absorped_atom": "B", "absorped_pos": "h1"}, "magmom": 1.24e-05, "mtime": 25.93248993500232, "numbers": {"__ndarray__": [[49], "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, 5]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[49, 3], "float64", [2.56906, 1.48323, 0.0, 4e-05, 2.9665, 2.09768, 7.70313, 4.44903, 4.18432, 2.57218, 1.48563, 6.2723, 0.00532, 2.96806, 8.35098, 0.01795, 0.00328, 10.42882, 1.28453, 3.70809, 0.0, 1.28457, 0.74164, 2.09768, 8.98911, 2.22164, 4.18432, 1.28817, 3.70959, 6.2723, 1.28856, 0.74543, 8.35098, -1.27271, 2.23876, 10.42882, -1.28454, 3.70809, 0.0, 3.85364, 0.74164, 2.09768, 1.28291, 2.22392, 4.17705, -1.28601, 3.70724, 6.27199, 3.85754, 0.74389, 8.36006, 1.27343, 2.21844, 10.44268, -2e-05, 1.48323, 0.0, 2.56912, 2.9665, 2.09768, 2.56983, 0.00044, 4.18415, 0.00441, 1.48579, 6.26957, 2.57643, 2.97072, 8.35069, -0.02545, 4.43502, 10.42119, 7.70721, 1.48323, 0.0, 5.13819, 2.9665, 2.09768, 5.136, 0.00024, 4.18256, 7.70709, 1.48437, 6.28137, 5.13543, 2.96601, 8.3783, 2.50493, 4.44943, 10.4804, 6.42268, 3.70809, 0.0, 6.42272, 0.74164, 2.09768, 3.85276, 2.22288, 4.18256, 6.42361, 3.70742, 6.28137, 6.42091, 0.73949, 8.3783, 3.82128, 2.16943, 10.4804, 3.85361, 3.70809, 0.0, 8.99179, 0.74164, 2.09768, 6.42036, 2.22351, 4.18384, 3.85801, 3.71063, 6.26967, 8.99934, 0.74599, 8.35203, 6.40691, 2.21574, 10.51748, 5.13813, 1.48323, 0.0, 7.70727, 2.9665, 2.09768, 5.13526, 4.44804, 4.184, 5.14279, 1.48592, 6.28312, 7.69419, 2.95895, 8.3806, 7.79824, 0.05255, 10.46038, 3.90552, 3.73806, 11.62293]]}, "stress": {"__ndarray__": [[6], "float64", [0.017972931090220037, 0.017255806657692555, 0.009348501161202314, 0.000551805580310213, 0.0009557622924465034, 0.0006208429127516077]]}, "unique_id": "d81a5be9ee2038f5df2a2539392d42c4", "user": "hecc"}, "ids": [1], "nextid": 2}