{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.713081, 0.0, 0.0, 0.0, 10.907943, 0.0, 0.0, 0.0, 25.710269]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72]}}], "ctime": 23.771454934621335, "energy": -254.22663842, "forces": {"__ndarray__": [[73, 3], "float64", [0.0, 0.0, -0.001011, 0.0, -0.000894, 0.003463, 0.0, 0.0, -0.003245, 0.0, 0.000894, 0.003463, 0.000762, -0.00378, -0.00046, 0.00052, 0.0, -0.004554, 0.000762, 0.00378, -0.00046, -0.000762, -0.00378, -0.00046, -0.00052, 0.0, -0.004554, -0.000762, 0.00378, -0.00046, 0.001158, 0.0, -2.1e-05, -0.001522, 0.001621, -0.000606, -0.001522, -0.001621, -0.000606, -0.001158, 0.0, -2.1e-05, 0.001522, 0.001621, -0.000606, 0.001522, -0.001621, -0.000606, 0.0, 0.0, -0.003755, 0.0, -0.000962, 0.002136, 0.0, 0.000962, 0.002136, 0.0, -0.00143, -0.002696, 0.0, 0.00143, -0.002696, 0.0, 0.0, 0.000345, -0.000643, 0.00012, -0.001532, -0.000643, -0.00012, -0.001532, 0.00098, 0.0, -0.000154, 0.000643, 0.00012, -0.001532, 0.000643, -0.00012, -0.001532, -0.00098, 0.0, -0.000154, 0.001168, 0.0, 0.000575, 5.8e-05, 0.000199, -0.001416, 5.8e-05, -0.000199, -0.001416, -0.001168, 0.0, 0.000575, -5.8e-05, 0.000199, -0.001416, -5.8e-05, -0.000199, -0.001416, 0.0, 0.0, -0.000807, 0.0, -0.000724, -0.000356, 0.0, 0.000724, -0.000356, 0.0, 0.000351, -0.001108, 0.0, 0.0, -0.003717, 0.0, -0.000351, -0.001108, -0.000439, 0.000313, -0.002292, 0.000673, 0.0, -0.002772, -0.000439, -0.000313, -0.002292, 0.000439, 0.000313, -0.002292, -0.000673, 0.0, -0.002772, 0.000439, -0.000313, -0.002292, -0.007907, 0.0, -0.035328, -0.008222, -0.016059, -0.067893, -0.008222, 0.016059, -0.067893, 0.007907, 0.0, -0.035328, 0.008222, -0.016059, -0.067893, 0.008222, 0.016059, -0.067893, 0.0, 0.0, -0.057983, 0.0, -0.024624, -0.050608, 0.0, 0.024624, -0.050608, 0.0, 0.002205, -0.395846, 0.0, 0.0, -0.385828, 0.0, -0.002205, -0.395846, -0.005994, 9.5e-05, -0.354196, -0.008542, 0.0, -0.366639, -0.005994, -9.5e-05, -0.354196, 0.005994, 9.5e-05, -0.354196, 0.008542, 0.0, -0.366639, 0.005994, -9.5e-05, -0.354196, 0.012688, 0.0, 0.428122, 0.005941, -0.004239, 0.431116, 0.005941, 0.004239, 0.431116, -0.012688, 0.0, 0.428122, -0.005941, -0.004239, 0.431116, -0.005941, 0.004239, 0.431116, 0.0, 0.0, 0.429004, 0.0, -0.004743, 0.433844, 0.0, 0.004743, 0.433844]]}, "free_energy": -254.23346401, "key_value_pairs": {"str_E": -254.22664, "slab_E": -252.09409, "atom_E": -0.22474232, "ads_E": -1.907807680000009, "distance": 1.92295, "Dipole_val": -4.07543, "plane_index": 110, "ads_site": "1b"}, "magmom": -3e-07, "mtime": 25.093552615549214, "numbers": {"__ndarray__": [[73], "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, 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__": [[73, 3], "float64", [1.92827, 1.81799, 11.47695, 1.92827, 3.74032, 9.48234, 1.92827, 7.27197, 9.51563, 1.92827, 10.8036, 9.48234, 4.48384, 3.65928, 9.554, 4.50487, 7.27197, 9.5281, 4.48384, 10.88464, 9.554, 7.08578, 3.65928, 9.554, 7.06475, 7.27197, 9.5281, 7.08578, 10.88464, 9.554, 0.65711, 1.81799, 8.44939, 0.62887, 5.48318, 8.34583, 0.62887, 9.06075, 8.34583, 3.19943, 1.81799, 8.44939, 3.22767, 5.48318, 8.34583, 3.22767, 9.06075, 8.34583, 5.78481, 1.81799, 8.4251, 5.78481, 5.45155, 8.37854, 5.78481, 9.09237, 8.37854, 1.92827, 0.00277, 7.0219, 1.92827, 3.63321, 7.0219, 1.92827, 7.27197, 7.01606, 4.49705, 0.01075, 7.05968, 4.49705, 3.62523, 7.05968, 4.50843, 7.27197, 7.0261, 7.07258, 0.01075, 7.05968, 7.07258, 3.62523, 7.05968, 7.06119, 7.27197, 7.0261, 0.64171, 1.81799, 5.80122, 0.63949, 5.4474, 5.77005, 0.63949, 9.09652, 5.77005, 3.21483, 1.81799, 5.80122, 3.21705, 5.4474, 5.77005, 3.21705, 9.09652, 5.77005, 5.78481, 1.81799, 5.79607, 5.78481, 5.44049, 5.78172, 5.78481, 9.10343, 5.78172, 1.92827, 3.62907, 4.48094, 1.92827, 7.27197, 4.48224, 1.92827, 0.00691, 4.48094, 4.49906, 3.62839, 4.49363, 4.50198, 7.27197, 4.48748, 4.49906, 0.00759, 4.49363, 7.07057, 3.62839, 4.49363, 7.06764, 7.27197, 4.48748, 7.07057, 0.00759, 4.49363, 0.64275, 1.81799, 3.21378, 0.64275, 5.45397, 3.21378, 0.64275, 9.08995, 3.21378, 3.21379, 1.81799, 3.21378, 3.21379, 5.45397, 3.21378, 3.21379, 9.08995, 3.21378, 5.78481, 1.81799, 3.21378, 5.78481, 5.45397, 3.21378, 5.78481, 9.08995, 3.21378, 1.92827, 3.63598, 1.92827, 1.92827, 7.27197, 1.92827, 1.92827, 0.0, 1.92827, 4.49929, 3.63598, 1.92827, 4.49929, 7.27197, 1.92827, 4.49929, 0.0, 1.92827, 7.07033, 3.63598, 1.92827, 7.07033, 7.27197, 1.92827, 7.07033, 0.0, 1.92827, 0.64275, 1.81799, 0.64276, 0.64275, 5.45397, 0.64276, 0.64275, 9.08995, 0.64276, 3.21379, 1.81799, 0.64276, 3.21379, 5.45397, 0.64276, 3.21379, 9.08995, 0.64276, 5.78481, 1.81799, 0.64276, 5.78481, 5.45397, 0.64276, 5.78481, 9.08995, 0.64276]]}, "stress": {"__ndarray__": [[6], "float64", [0.009132538703937628, 0.004894260656533979, 0.002780461243889348, -0.0, -0.0, -0.0]]}, "unique_id": "3c544cf6a396095c611a5c6f40123e07", "user": "hecc"}, "ids": [1], "nextid": 2}