{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.895353, 0.0, 0.0, 0.0, 8.895353, 0.0, 0.0, 0.0, 33.546478]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54]}}], "ctime": 23.771454390679104, "energy": -168.06997492, "forces": {"__ndarray__": [[55, 3], "float64", [0.0, 0.0, -0.002119, 0.00174, 0.00174, 0.001573, 0.003874, -0.0, -0.004291, 0.00174, -0.00174, 0.001573, 0.0, 0.003874, -0.004291, 0.0, -0.0, -0.001519, 0.0, -0.003874, -0.004291, -0.00174, 0.00174, 0.001573, -0.003874, 0.0, -0.004291, -0.00174, -0.00174, 0.001573, 0.005693, -0.0, -0.004342, 0.001374, 0.001374, 0.00184, 0.001374, -0.001374, 0.00184, -0.005693, -0.0, -0.004342, -0.001374, 0.001374, 0.00184, -0.001374, -0.001374, 0.00184, 0.0, 0.0, -0.008373, 0.0, 0.005693, -0.004342, 0.0, -0.005693, -0.004342, -0.001171, -0.001171, -0.000902, -0.00455, 0.0, -0.001081, -0.001171, 0.001171, -0.000902, 0.0, -0.00455, -0.001081, 0.0, -0.0, 0.004868, 0.0, 0.00455, -0.001081, 0.001171, -0.001171, -0.000902, 0.00455, 0.0, -0.001081, 0.001171, 0.001171, -0.000902, 0.002015, -0.0, -0.000579, -0.003772, -0.003772, -0.002181, -0.003772, 0.003772, -0.002181, -0.002015, 0.0, -0.000579, 0.003772, -0.003772, -0.002181, 0.003772, 0.003772, -0.002181, 0.0, 0.0, 0.005696, 0.0, 0.002015, -0.000579, 0.0, -0.002015, -0.000579, 0.010839, 0.010839, -0.254025, -0.002081, 0.0, -0.265266, 0.010839, -0.010839, -0.254025, 0.0, -0.002081, -0.265266, 0.0, -0.0, -0.29122, 0.0, 0.002081, -0.265266, -0.010839, 0.010839, -0.254025, 0.002081, 0.0, -0.265266, -0.010839, -0.010839, -0.254025, -0.015072, 0.0, 0.268874, 0.001627, 0.001627, 0.271567, 0.001627, -0.001627, 0.271567, 0.015072, -0.0, 0.268874, -0.001627, 0.001627, 0.271567, -0.001627, -0.001627, 0.271567, 0.0, 0.0, 0.247926, 0.0, -0.015072, 0.268874, 0.0, 0.015072, 0.268874]]}, "free_energy": -168.106795, "key_value_pairs": {"str_E": -168.06997, "slab_E": -165.0637, "atom_E": -1.1170954, "ads_E": -1.8891746000000007, "distance": 0.464289, "Dipole_val": -0.123433, "plane_index": 100, "ads_site": "2f"}, "magmom": 8e-07, "mtime": 24.991217851220178, "numbers": {"__ndarray__": [[55], "int32", [1, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[55, 3], "float64", [0.0, 0.0, 12.24946, 1.45182, 1.45182, 11.78517, 1.46561, 4.44768, 11.73889, 1.45182, 7.44354, 11.78517, 4.44768, 1.46561, 11.73889, 4.44768, 4.44768, 11.73256, 4.44768, 7.42975, 11.73889, 7.44354, 1.45182, 11.78517, 7.42975, 4.44768, 11.73889, 7.44354, 7.44354, 11.78517, 2.9534, 0.0, 9.71432, 2.94441, 2.94441, 9.76282, 2.94441, 5.95094, 9.76282, 5.94196, 0.0, 9.71432, 5.95094, 2.94441, 9.76282, 5.95094, 5.95094, 9.76282, 0.0, 0.0, 9.57424, 0.0, 2.9534, 9.71432, 0.0, 5.94196, 9.71432, 1.50593, 1.50593, 7.64618, 1.49345, 4.44768, 7.6753, 1.50593, 7.38942, 7.64618, 4.44768, 1.49345, 7.6753, 4.44768, 4.44768, 7.72902, 4.44768, 7.4019, 7.6753, 7.38942, 1.50593, 7.64618, 7.4019, 4.44768, 7.6753, 7.38942, 7.38942, 7.64618, 2.96812, 0.0, 5.60841, 2.97538, 2.97538, 5.61361, 2.97538, 5.91998, 5.61361, 5.92723, 0.0, 5.60841, 5.91998, 2.97538, 5.61361, 5.91998, 5.91998, 5.61361, 0.0, 0.0, 5.61315, 0.0, 2.96812, 5.60841, 0.0, 5.92723, 5.60841, 1.48256, 1.48256, 3.56431, 1.48256, 4.44768, 3.56431, 1.48256, 7.41279, 3.56431, 4.44768, 1.48256, 3.56431, 4.44768, 4.44768, 3.56431, 4.44768, 7.41279, 3.56431, 7.41279, 1.48256, 3.56431, 7.41279, 4.44768, 3.56431, 7.41279, 7.41279, 3.56431, 2.96511, 0.0, 1.46766, 2.96511, 2.96511, 1.46766, 2.96511, 5.93024, 1.46766, 5.93024, 0.0, 1.46766, 5.93024, 2.96511, 1.46766, 5.93024, 5.93024, 1.46766, 0.0, 0.0, 1.46766, 0.0, 2.96511, 1.46766, 0.0, 5.93024, 1.46766]]}, "stress": {"__ndarray__": [[6], "float64", [0.011875975315692237, 0.011875975315692237, 0.0021215388839607267, -0.0, -0.0, -0.0]]}, "unique_id": "7c14441b548abdc65e36a6911147a233", "user": "hecc"}, "2": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.895353, 0.0, 0.0, 0.0, 8.895353, 0.0, 0.0, 0.0, 33.546478]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53]}}], "ctime": 23.771454391545085, "energy": -165.06938689, "forces": {"__ndarray__": [[55, 3], "float64", [0.000714, 0.000714, -0.004912, 0.003368, -0.0, -0.000618, 0.000714, -0.000714, -0.004912, -0.0, 0.003368, -0.000618, -0.0, -0.0, 0.003522, -0.0, -0.003368, -0.000618, -0.000714, 0.000714, -0.004912, -0.003368, -0.0, -0.000618, -0.000714, -0.000714, -0.004912, 0.002579, -0.0, -0.000169, 0.001243, 0.001243, 0.002073, 0.001243, -0.001243, 0.002073, -0.002579, -0.0, -0.000169, -0.001243, 0.001243, 0.002073, -0.001243, -0.001243, 0.002073, -0.0, -0.0, 0.001274, -0.0, 0.002579, -0.000169, -0.0, -0.002579, -0.000169, 0.003557, 0.003557, -0.000227, 0.000274, -0.0, 0.000239, 0.003557, -0.003557, -0.000227, -0.0, 0.000274, 0.000239, -0.0, -0.0, 0.005097, -0.0, -0.000274, 0.000239, -0.003557, 0.003557, -0.000227, -0.000274, -0.0, 0.000239, -0.003557, -0.003557, -0.000227, 0.005797, -0.0, 0.001279, -0.00068, -0.00068, 0.002841, -0.00068, 0.00068, 0.002841, -0.005797, -0.0, 0.001279, 0.00068, -0.00068, 0.002841, 0.00068, 0.00068, 0.002841, -0.0, -0.0, 0.003091, -0.0, 0.005797, 0.001279, -0.0, -0.005797, 0.001279, 0.001044, 0.001044, -0.266315, -0.001276, -0.0, -0.262894, 0.001044, -0.001044, -0.266315, -0.0, -0.001276, -0.262894, -0.0, -0.0, -0.264706, -0.0, 0.001276, -0.262894, -0.001044, 0.001044, -0.266315, 0.001276, -0.0, -0.262894, -0.001044, -0.001044, -0.266315, -8.7e-05, -0.0, 0.262332, -2.9e-05, -2.9e-05, 0.262214, -2.9e-05, 2.9e-05, 0.262214, 8.7e-05, -0.0, 0.262332, 2.9e-05, -2.9e-05, 0.262214, 2.9e-05, 2.9e-05, 0.262214, -0.0, -0.0, 0.261872, -0.0, -8.7e-05, 0.262332, -0.0, 8.7e-05, 0.262332, -0.0, -0.0, 0.006479]]}, "free_energy": -165.10806049, "key_value_pairs": {"str_E": -165.06939, "slab_E": -165.0637, "atom_E": 0.0017485894, "ads_E": -0.0074385893999870945, "distance": 3.59681, "Dipole_val": -0.0113892, "plane_index": 100, "ads_site": "2f"}, "magmom": 4.8e-06, "mtime": 24.99121785127971, "numbers": {"__ndarray__": [[55], "int32", [79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 2]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[55, 3], "float64", [1.48283, 1.48283, 11.7342, 1.48165, 4.44768, 11.73204, 1.48283, 7.41253, 11.7342, 4.44768, 1.48165, 11.73204, 4.44768, 4.44768, 11.72971, 4.44768, 7.41371, 11.73204, 7.41253, 1.48283, 11.7342, 7.41371, 4.44768, 11.73204, 7.41253, 7.41253, 11.7342, 2.96406, 0.0, 9.71694, 2.96465, 2.96465, 9.71568, 2.96465, 5.9307, 9.71568, 5.9313, 0.0, 9.71694, 5.9307, 2.96465, 9.71568, 5.9307, 5.9307, 9.71568, 0.0, 0.0, 9.71856, 0.0, 2.96406, 9.71694, 0.0, 5.9313, 9.71694, 1.48173, 1.48173, 7.66454, 1.48203, 4.44768, 7.66429, 1.48173, 7.41362, 7.66454, 4.44768, 1.48203, 7.66429, 4.44768, 4.44768, 7.66322, 4.44768, 7.41332, 7.66429, 7.41362, 1.48173, 7.66454, 7.41332, 4.44768, 7.66429, 7.41362, 7.41362, 7.66454, 2.9642, 0.0, 5.61137, 2.96505, 2.96505, 5.61122, 2.96505, 5.9303, 5.61122, 5.93116, 0.0, 5.61137, 5.9303, 2.96505, 5.61122, 5.9303, 5.9303, 5.61122, 0.0, 0.0, 5.61028, 0.0, 2.9642, 5.61137, 0.0, 5.93116, 5.61137, 1.48256, 1.48256, 3.56431, 1.48256, 4.44768, 3.56431, 1.48256, 7.41279, 3.56431, 4.44768, 1.48256, 3.56431, 4.44768, 4.44768, 3.56431, 4.44768, 7.41279, 3.56431, 7.41279, 1.48256, 3.56431, 7.41279, 4.44768, 3.56431, 7.41279, 7.41279, 3.56431, 2.96511, 0.0, 1.46766, 2.96511, 2.96511, 1.46766, 2.96511, 5.93024, 1.46766, 5.93024, 0.0, 1.46766, 5.93024, 2.96511, 1.46766, 5.93024, 5.93024, 1.46766, 0.0, 0.0, 1.46766, 0.0, 2.96511, 1.46766, 0.0, 5.93024, 1.46766, 0.0, 0.0, 15.33101]]}, "stress": {"__ndarray__": [[6], "float64", [0.011279986092279896, 0.011279986092279896, 0.0018309966341508608, -0.0, -0.0, -0.0]]}, "unique_id": "66c10beab5385297372a254b09446cb2", "user": "hecc"}, "3": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.895353, 0.0, 0.0, 0.0, 8.895353, 0.0, 0.0, 0.0, 33.546478]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54]}}], "ctime": 23.771454392394098, "energy": -168.23037139, "forces": {"__ndarray__": [[55, 3], "float64", [0.0, 0.0, 0.001341, 0.002425, 0.002425, -0.000186, 0.000184, 0.0, -0.004656, 0.002425, -0.002425, -0.000186, 0.0, 0.000184, -0.004656, 0.0, 0.0, -0.004072, 0.0, -0.000184, -0.004656, -0.002425, 0.002425, -0.000186, -0.000184, 0.0, -0.004656, -0.002425, -0.002425, -0.000186, 0.000457, 0.0, -0.000731, 0.000986, 0.000986, 0.003976, 0.000986, -0.000986, 0.003976, -0.000457, 0.0, -0.000731, -0.000986, 0.000986, 0.003976, -0.000986, -0.000986, 0.003976, 0.0, 0.0, 0.00161, 0.0, 0.000457, -0.000731, 0.0, -0.000457, -0.000731, 0.000681, 0.000681, -0.003322, 0.001948, 0.0, -0.001458, 0.000681, -0.000681, -0.003322, 0.0, 0.001948, -0.001458, 0.0, 0.0, 0.008331, 0.0, -0.001948, -0.001458, -0.000681, 0.000681, -0.003322, -0.001948, 0.0, -0.001458, -0.000681, -0.000681, -0.003322, 0.000308, 0.0, 0.004707, 0.00049, 0.00049, 0.002125, 0.00049, -0.00049, 0.002125, -0.000308, 0.0, 0.004707, -0.00049, 0.00049, 0.002125, -0.00049, -0.00049, 0.002125, 0.0, 0.0, 0.001289, 0.0, 0.000308, 0.004707, 0.0, -0.000308, 0.004707, -0.008398, -0.008398, -0.271342, -0.017439, 0.0, -0.269456, -0.008398, 0.008398, -0.271342, 0.0, -0.017439, -0.269456, 0.0, 0.0, -0.269463, 0.0, 0.017439, -0.269456, 0.008398, -0.008398, -0.271342, 0.017439, 0.0, -0.269456, 0.008398, 0.008398, -0.271342, -0.005009, 0.0, 0.270691, 0.001394, 0.001394, 0.269404, 0.001394, -0.001394, 0.269404, 0.005009, 0.0, 0.270691, -0.001394, 0.001394, 0.269404, -0.001394, -0.001394, 0.269404, 0.0, 0.0, 0.261957, 0.0, -0.005009, 0.270691, 0.0, 0.005009, 0.270691]]}, "free_energy": -168.26625199, "key_value_pairs": {"str_E": -168.23037, "slab_E": -165.0637, "atom_E": -0.29886761, "ads_E": -2.8678023899999823, "distance": 1.61951, "Dipole_val": -2.69588, "plane_index": 100, "ads_site": "2f"}, "magmom": -3.3e-06, "mtime": 24.99121785134185, "numbers": {"__ndarray__": [[55], "int32", [3, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[55, 3], "float64", [0.0, 0.0, 13.38435, 1.50024, 1.50024, 11.76485, 1.48927, 4.44768, 11.7372, 1.50024, 7.39512, 11.76485, 4.44768, 1.48927, 11.7372, 4.44768, 4.44768, 11.73229, 4.44768, 7.40609, 11.7372, 7.39512, 1.50024, 11.76485, 7.40609, 4.44768, 11.7372, 7.39512, 7.39512, 11.76485, 2.96482, 0.0, 9.72415, 2.96906, 2.96906, 9.70533, 2.96906, 5.92629, 9.70533, 5.93053, 0.0, 9.72415, 5.92629, 2.96906, 9.70533, 5.92629, 5.92629, 9.70533, 0.0, 0.0, 9.73135, 0.0, 2.96482, 9.72415, 0.0, 5.93053, 9.72415, 1.48195, 1.48195, 7.67513, 1.48122, 4.44768, 7.66264, 1.48195, 7.41341, 7.67513, 4.44768, 1.48122, 7.66264, 4.44768, 4.44768, 7.63663, 4.44768, 7.41413, 7.66264, 7.41341, 1.48195, 7.67513, 7.41413, 4.44768, 7.66264, 7.41341, 7.41341, 7.67513, 2.96179, 0.0, 5.61353, 2.96147, 2.96147, 5.60547, 2.96147, 5.93388, 5.60547, 5.93357, 0.0, 5.61353, 5.93388, 2.96147, 5.60547, 5.93388, 5.93388, 5.60547, 0.0, 0.0, 5.61429, 0.0, 2.96179, 5.61353, 0.0, 5.93357, 5.61353, 1.48256, 1.48256, 3.56431, 1.48256, 4.44768, 3.56431, 1.48256, 7.41279, 3.56431, 4.44768, 1.48256, 3.56431, 4.44768, 4.44768, 3.56431, 4.44768, 7.41279, 3.56431, 7.41279, 1.48256, 3.56431, 7.41279, 4.44768, 3.56431, 7.41279, 7.41279, 3.56431, 2.96511, 0.0, 1.46766, 2.96511, 2.96511, 1.46766, 2.96511, 5.93024, 1.46766, 5.93024, 0.0, 1.46766, 5.93024, 2.96511, 1.46766, 5.93024, 5.93024, 1.46766, 0.0, 0.0, 1.46766, 0.0, 2.96511, 1.46766, 0.0, 5.93024, 1.46766]]}, "stress": {"__ndarray__": [[6], "float64", [0.01127431256048447, 0.01127431256048447, 0.002023428602010968, -0.0, -0.0, -0.0]]}, "unique_id": "bdc5e09c44ce57f308979cd83bf8b93c", "user": "hecc"}, "4": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.895353, 0.0, 0.0, 0.0, 8.895353, 0.0, 0.0, 0.0, 33.546478]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54]}}], "ctime": 23.77145439328688, "energy": -169.14683713, "forces": {"__ndarray__": [[55, 3], "float64", [-0.0, 0.0, 0.005541, 0.00296, 0.00296, 7.2e-05, -0.000222, 0.0, -0.002542, 0.00296, -0.00296, 7.2e-05, -0.0, -0.000222, -0.002542, -0.0, 0.0, 0.001716, -0.0, 0.000222, -0.002542, -0.00296, 0.00296, 7.2e-05, 0.000222, 0.0, -0.002542, -0.00296, -0.00296, 7.2e-05, 0.004111, 0.0, -0.004757, -0.002011, -0.002011, 0.002382, -0.002011, 0.002011, 0.002382, -0.004111, 0.0, -0.004757, 0.002011, -0.002011, 0.002382, 0.002011, 0.002011, 0.002382, -0.0, 0.0, -0.005633, -0.0, 0.004111, -0.004757, -0.0, -0.004111, -0.004757, 0.00017, 0.00017, -0.00032, -0.003768, 0.0, -0.004325, 0.00017, -0.00017, -0.00032, -0.0, -0.003768, -0.004325, -0.0, 0.0, -0.008311, -0.0, 0.003768, -0.004325, -0.00017, 0.00017, -0.00032, 0.003768, 0.0, -0.004325, -0.00017, -0.00017, -0.00032, 0.004091, 0.0, -0.001343, 0.000284, 0.000284, -0.000412, 0.000284, -0.000284, -0.000412, -0.004091, 0.0, -0.001343, -0.000284, 0.000284, -0.000412, -0.000284, -0.000284, -0.000412, -0.0, 0.0, 0.004566, -0.0, 0.004091, -0.001343, -0.0, -0.004091, -0.001343, -0.003648, -0.003648, -0.276406, -0.029047, 0.0, -0.270612, -0.003648, 0.003648, -0.276406, -0.0, -0.029047, -0.270612, -0.0, 0.0, -0.292532, -0.0, 0.029047, -0.270612, 0.003648, -0.003648, -0.276406, 0.029047, 0.0, -0.270612, 0.003648, 0.003648, -0.276406, -0.004669, 0.0, 0.287128, 0.004885, 0.004885, 0.278717, 0.004885, -0.004885, 0.278717, 0.004669, 0.0, 0.287128, -0.004885, 0.004885, 0.278717, -0.004885, -0.004885, 0.278717, -0.0, 0.0, 0.264327, -0.0, -0.004669, 0.287128, -0.0, 0.004669, 0.287128]]}, "free_energy": -169.18225061, "key_value_pairs": {"str_E": -169.14684, "slab_E": -165.0637, "atom_E": -0.039435963, "ads_E": -4.043704036999986, "distance": 0.46059, "Dipole_val": -0.237842, "plane_index": 100, "ads_site": "2f"}, "magmom": 3e-07, "mtime": 24.991217851422178, "numbers": {"__ndarray__": [[55], "int32", [4, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[55, 3], "float64", [0.0, 0.0, 12.2814, 1.56374, 1.56374, 11.82081, 1.49437, 4.44768, 11.73427, 1.56374, 7.33162, 11.82081, 4.44768, 1.49437, 11.73427, 4.44768, 4.44768, 11.72547, 4.44768, 7.40098, 11.73427, 7.33162, 1.56374, 11.82081, 7.40098, 4.44768, 11.73427, 7.33162, 7.33162, 11.82081, 2.95446, 0.0, 9.72858, 2.97235, 2.97235, 9.69617, 2.97235, 5.923, 9.69617, 5.94089, 0.0, 9.72858, 5.923, 2.97235, 9.69617, 5.923, 5.923, 9.69617, 0.0, 0.0, 9.70824, 0.0, 2.95446, 9.72858, 0.0, 5.94089, 9.72858, 1.48689, 1.48689, 7.66805, 1.47678, 4.44768, 7.66174, 1.48689, 7.40846, 7.66805, 4.44768, 1.47678, 7.66174, 4.44768, 4.44768, 7.62811, 4.44768, 7.41858, 7.66174, 7.40846, 1.48689, 7.66805, 7.41858, 4.44768, 7.66174, 7.40846, 7.40846, 7.66805, 2.95992, 0.0, 5.61063, 2.96272, 2.96272, 5.60084, 2.96272, 5.93264, 5.60084, 5.93543, 0.0, 5.61063, 5.93264, 2.96272, 5.60084, 5.93264, 5.93264, 5.60084, 0.0, 0.0, 5.61228, 0.0, 2.95992, 5.61063, 0.0, 5.93543, 5.61063, 1.48256, 1.48256, 3.56431, 1.48256, 4.44768, 3.56431, 1.48256, 7.41279, 3.56431, 4.44768, 1.48256, 3.56431, 4.44768, 4.44768, 3.56431, 4.44768, 7.41279, 3.56431, 7.41279, 1.48256, 3.56431, 7.41279, 4.44768, 3.56431, 7.41279, 7.41279, 3.56431, 2.96511, 0.0, 1.46766, 2.96511, 2.96511, 1.46766, 2.96511, 5.93024, 1.46766, 5.93024, 0.0, 1.46766, 5.93024, 2.96511, 1.46766, 5.93024, 5.93024, 1.46766, 0.0, 0.0, 1.46766, 0.0, 2.96511, 1.46766, 0.0, 5.93024, 1.46766]]}, "stress": {"__ndarray__": [[6], "float64", [0.010263169357564002, 0.010263169357564002, 0.0021536576899225217, -0.0, -0.0, -0.0]]}, "unique_id": "ad48016136b18cd9abf2a0fd97e4284d", "user": "hecc"}, "5": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.895353, 0.0, 0.0, 0.0, 8.895353, 0.0, 0.0, 0.0, 33.546478]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54]}}], "ctime": 23.771454394170124, "energy": -171.05504497, "forces": {"__ndarray__": [[55, 3], "float64", [-0.0, -0.0, -0.002145, 0.001738, 0.001738, -0.000694, -0.001606, -0.0, 0.003184, 0.001738, -0.001738, -0.000694, -0.0, -0.001606, 0.003184, -0.0, -0.0, -0.004612, -0.0, 0.001606, 0.003184, -0.001738, 0.001738, -0.000694, 0.001606, -0.0, 0.003184, -0.001738, -0.001738, -0.000694, -0.001022, -0.0, -0.003179, 0.001672, 0.001672, -0.005113, 0.001672, -0.001672, -0.005113, 0.001022, -0.0, -0.003179, -0.001672, 0.001672, -0.005113, -0.001672, -0.001672, -0.005113, -0.0, -0.0, -0.008244, -0.0, -0.001022, -0.003179, -0.0, 0.001022, -0.003179, 0.000724, 0.000724, -0.000512, -0.001315, -0.0, 0.001939, 0.000724, -0.000724, -0.000512, -0.0, -0.001315, 0.001939, -0.0, -0.0, -0.002924, -0.0, 0.001315, 0.001939, -0.000724, 0.000724, -0.000512, 0.001315, -0.0, 0.001939, -0.000724, -0.000724, -0.000512, -0.003179, -0.0, -0.003087, 0.000558, 0.000558, -0.005449, 0.000558, -0.000558, -0.005449, 0.003179, -0.0, -0.003087, -0.000558, 0.000558, -0.005449, -0.000558, -0.000558, -0.005449, -0.0, -0.0, -0.001608, -0.0, -0.003179, -0.003087, -0.0, 0.003179, -0.003087, -0.000672, -0.000672, -0.25962, -0.00589, -0.0, -0.259707, -0.000672, 0.000672, -0.25962, -0.0, -0.00589, -0.259707, -0.0, -0.0, -0.341573, -0.0, 0.00589, -0.259707, 0.000672, -0.000672, -0.25962, 0.00589, -0.0, -0.259707, 0.000672, 0.000672, -0.25962, -0.000777, -0.0, 0.283705, 0.00917, 0.00917, 0.273405, 0.00917, -0.00917, 0.273405, 0.000777, -0.0, 0.283705, -0.00917, 0.00917, 0.273405, -0.00917, -0.00917, 0.273405, -0.0, -0.0, 0.261618, -0.0, -0.000777, 0.283705, -0.0, 0.000777, 0.283705]]}, "free_energy": -171.09874732, "key_value_pairs": {"str_E": -171.05504, "slab_E": -165.0637, "atom_E": -0.34870277, "ads_E": -5.64263722999998, "distance": 0.0942436, "Dipole_val": -0.0224245, "plane_index": 100, "ads_site": "2f"}, "magmom": 8e-07, "mtime": 24.991217851517142, "numbers": {"__ndarray__": [[55], "int32", [5, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[55, 3], "float64", [0.0, 0.0, 11.94209, 1.51875, 1.51875, 11.84785, 1.49519, 4.44768, 11.74594, 1.51875, 7.3766, 11.84785, 4.44768, 1.49519, 11.74594, 4.44768, 4.44768, 11.74297, 4.44768, 7.40016, 11.74594, 7.3766, 1.51875, 11.84785, 7.40016, 4.44768, 11.74594, 7.3766, 7.3766, 11.84785, 2.96371, 0.0, 9.71314, 2.95574, 2.95574, 9.73923, 2.95574, 5.93962, 9.73923, 5.93164, 0.0, 9.71314, 5.93962, 2.95574, 9.73923, 5.93962, 5.93962, 9.73923, 0.0, 0.0, 9.62139, 0.0, 2.96371, 9.71314, 0.0, 5.93164, 9.71314, 1.50111, 1.50111, 7.6465, 1.49009, 4.44768, 7.66757, 1.50111, 7.39425, 7.6465, 4.44768, 1.49009, 7.66757, 4.44768, 4.44768, 7.68597, 4.44768, 7.40526, 7.66757, 7.39425, 1.50111, 7.6465, 7.40526, 4.44768, 7.66757, 7.39425, 7.39425, 7.6465, 2.96697, 0.0, 5.60642, 2.97256, 2.97256, 5.60361, 2.97256, 5.9228, 5.60361, 5.92839, 0.0, 5.60642, 5.9228, 2.97256, 5.60361, 5.9228, 5.9228, 5.60361, 0.0, 0.0, 5.61963, 0.0, 2.96697, 5.60642, 0.0, 5.92839, 5.60642, 1.48256, 1.48256, 3.56431, 1.48256, 4.44768, 3.56431, 1.48256, 7.41279, 3.56431, 4.44768, 1.48256, 3.56431, 4.44768, 4.44768, 3.56431, 4.44768, 7.41279, 3.56431, 7.41279, 1.48256, 3.56431, 7.41279, 4.44768, 3.56431, 7.41279, 7.41279, 3.56431, 2.96511, 0.0, 1.46766, 2.96511, 2.96511, 1.46766, 2.96511, 5.93024, 1.46766, 5.93024, 0.0, 1.46766, 5.93024, 2.96511, 1.46766, 5.93024, 5.93024, 1.46766, 0.0, 0.0, 1.46766, 0.0, 2.96511, 1.46766, 0.0, 5.93024, 1.46766]]}, "stress": {"__ndarray__": [[6], "float64", [0.010897868420575071, 0.010897868420575071, 0.0021482837505651365, -0.0, -0.0, -0.0]]}, "unique_id": "43cb88c285ec81c4b9ae6c3e4a43aeb1", "user": "hecc"}, "6": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.895353, 0.0, 0.0, 0.0, 8.895353, 0.0, 0.0, 0.0, 33.546478]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53]}}], "ctime": 23.771454395244383, "energy": -171.20676132, "forces": {"__ndarray__": [[55, 3], "float64", [-0.005389, -0.005389, -0.003878, -0.003566, -0.0, -0.001346, -0.005389, 0.005389, -0.003878, 0.0, -0.003566, -0.001346, 0.0, -0.0, 0.001336, 0.0, 0.003566, -0.001346, 0.005389, -0.005389, -0.003878, 0.003566, -0.0, -0.001346, 0.005389, 0.005389, -0.003878, -0.001535, -0.0, -0.002195, 0.00297, 0.00297, -0.00774, 0.00297, -0.00297, -0.00774, 0.001535, -0.0, -0.002195, -0.00297, 0.00297, -0.00774, -0.00297, -0.00297, -0.00774, 0.0, -0.0, -0.001238, 0.0, -0.001535, -0.002195, 0.0, 0.001535, -0.002195, 0.001762, 0.001762, 0.005944, 0.004453, -0.0, 0.005806, 0.001762, -0.001762, 0.005944, 0.0, 0.004453, 0.005806, 0.0, -0.0, -0.000602, 0.0, -0.004453, 0.005806, -0.001762, 0.001762, 0.005944, -0.004453, -0.0, 0.005806, -0.001762, -0.001762, 0.005944, -0.005991, -0.0, -0.003078, 0.001143, 0.001143, -0.002048, 0.001143, -0.001143, -0.002048, 0.005991, -0.0, -0.003078, -0.001143, 0.001143, -0.002048, -0.001143, -0.001143, -0.002048, 0.0, -0.0, -0.001466, 0.0, -0.005991, -0.003078, 0.0, 0.005991, -0.003078, 0.004131, 0.004131, -0.257036, 0.024228, -0.0, -0.260149, 0.004131, -0.004131, -0.257036, 0.0, 0.024228, -0.260149, 0.0, -0.0, -0.344027, 0.0, -0.024228, -0.260149, -0.004131, 0.004131, -0.257036, -0.024228, -0.0, -0.260149, -0.004131, -0.004131, -0.257036, 0.000234, -0.0, 0.282923, 0.026158, 0.026158, 0.26487, 0.026158, -0.026158, 0.26487, -0.000234, -0.0, 0.282923, -0.026158, 0.026158, 0.26487, -0.026158, -0.026158, 0.26487, 0.0, -0.0, 0.260902, 0.0, 0.000234, 0.282923, 0.0, -0.000234, 0.282923, 0.0, -0.0, -0.003196]]}, "free_energy": -171.2461674, "key_value_pairs": {"str_E": -171.20676, "slab_E": -165.0637, "atom_E": -1.2476334, "ads_E": -4.8954265999999915, "distance": 0.0552193, "Dipole_val": 0.0440164, "plane_index": 100, "ads_site": "2f"}, "magmom": -5e-07, "mtime": 24.991217851638304, "numbers": {"__ndarray__": [[55], "int32", [79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 6]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[55, 3], "float64", [1.52217, 1.52217, 11.82212, 1.5127, 4.44768, 11.7483, 1.52217, 7.37318, 11.82212, 4.44768, 1.5127, 11.7483, 4.44768, 4.44768, 11.75383, 4.44768, 7.38265, 11.7483, 7.37318, 1.52217, 11.82212, 7.38265, 4.44768, 11.7483, 7.37318, 7.37318, 11.82212, 2.97347, 0.0, 9.70988, 2.95365, 2.95365, 9.73715, 2.95365, 5.94171, 9.73715, 5.92188, 0.0, 9.70988, 5.94171, 2.95365, 9.73715, 5.94171, 5.94171, 9.73715, 0.0, 0.0, 9.63629, 0.0, 2.97347, 9.70988, 0.0, 5.92188, 9.70988, 1.49303, 1.49303, 7.64192, 1.49217, 4.44768, 7.66678, 1.49303, 7.40232, 7.64192, 4.44768, 1.49217, 7.66678, 4.44768, 4.44768, 7.69579, 4.44768, 7.40319, 7.66678, 7.40232, 1.49303, 7.64192, 7.40319, 4.44768, 7.66678, 7.40232, 7.40232, 7.64192, 2.97145, 0.0, 5.60671, 2.97303, 2.97303, 5.60464, 2.97303, 5.92232, 5.60464, 5.9239, 0.0, 5.60671, 5.92232, 2.97303, 5.60464, 5.92232, 5.92232, 5.60464, 0.0, 0.0, 5.61251, 0.0, 2.97145, 5.60671, 0.0, 5.9239, 5.60671, 1.48256, 1.48256, 3.56431, 1.48256, 4.44768, 3.56431, 1.48256, 7.41279, 3.56431, 4.44768, 1.48256, 3.56431, 4.44768, 4.44768, 3.56431, 4.44768, 7.41279, 3.56431, 7.41279, 1.48256, 3.56431, 7.41279, 4.44768, 3.56431, 7.41279, 7.41279, 3.56431, 2.96511, 0.0, 1.46766, 2.96511, 2.96511, 1.46766, 2.96511, 5.93024, 1.46766, 5.93024, 0.0, 1.46766, 5.93024, 2.96511, 1.46766, 5.93024, 5.93024, 1.46766, 0.0, 0.0, 1.46766, 0.0, 2.96511, 1.46766, 0.0, 5.93024, 1.46766, 0.0, 0.0, 11.87734]]}, "stress": {"__ndarray__": [[6], "float64", [0.01105665241273754, 0.01105665241273754, 0.002131837374018434, -0.0, -0.0, -0.0]]}, "unique_id": "f62be36659270e6e822118a7ce1cb1a1", "user": "hecc"}, "7": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.895353, 0.0, 0.0, 0.0, 8.895353, 0.0, 0.0, 0.0, 33.546478]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53]}}], "ctime": 23.771454396285193, "energy": -170.57733982, "forces": {"__ndarray__": [[55, 3], "float64", [-0.003662, -0.003662, 0.000795, 0.002861, 0.0, -0.001044, -0.003662, 0.003662, 0.000795, -0.0, 0.002861, -0.001044, -0.0, 0.0, -0.000415, -0.0, -0.002861, -0.001044, 0.003662, -0.003662, 0.000795, -0.002861, 0.0, -0.001044, 0.003662, 0.003662, 0.000795, 6.4e-05, 0.0, -0.000433, 0.001606, 0.001606, -0.003521, 0.001606, -0.001606, -0.003521, -6.4e-05, 0.0, -0.000433, -0.001606, 0.001606, -0.003521, -0.001606, -0.001606, -0.003521, -0.0, 0.0, 0.004439, -0.0, 6.4e-05, -0.000433, -0.0, -6.4e-05, -0.000433, 0.002955, 0.002955, 0.001943, 0.001509, 0.0, -0.000575, 0.002955, -0.002955, 0.001943, -0.0, 0.001509, -0.000575, -0.0, 0.0, 0.002044, -0.0, -0.001509, -0.000575, -0.002955, 0.002955, 0.001943, -0.001509, 0.0, -0.000575, -0.002955, -0.002955, 0.001943, 0.000517, 0.0, -0.001674, -0.002543, -0.002543, -0.000173, -0.002543, 0.002543, -0.000173, -0.000517, 0.0, -0.001674, 0.002543, -0.002543, -0.000173, 0.002543, 0.002543, -0.000173, -0.0, 0.0, -0.003136, -0.0, 0.000517, -0.001674, -0.0, -0.000517, -0.001674, 0.009468, 0.009468, -0.262919, 0.009903, 0.0, -0.275047, 0.009468, -0.009468, -0.262919, -0.0, 0.009903, -0.275047, -0.0, 0.0, -0.324946, -0.0, -0.009903, -0.275047, -0.009468, 0.009468, -0.262919, -0.009903, 0.0, -0.275047, -0.009468, -0.009468, -0.262919, -0.001262, 0.0, 0.28174, 0.019149, 0.019149, 0.277697, 0.019149, -0.019149, 0.277697, 0.001262, 0.0, 0.28174, -0.019149, 0.019149, 0.277697, -0.019149, -0.019149, 0.277697, -0.0, 0.0, 0.262563, -0.0, -0.001262, 0.28174, -0.0, 0.001262, 0.28174, -0.0, 0.0, -0.007699]]}, "free_energy": -170.62605758, "key_value_pairs": {"str_E": -170.57734, "slab_E": -165.0637, "atom_E": -3.123956, "ads_E": -2.389683999999981, "distance": 0.748237, "Dipole_val": 0.359655, "plane_index": 100, "ads_site": "2f"}, "magmom": -0.000463, "mtime": 24.991217851767328, "numbers": {"__ndarray__": [[55], "int32", [79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 7]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[55, 3], "float64", [1.48304, 1.48304, 11.77323, 1.48282, 4.44768, 11.72914, 1.48304, 7.41231, 11.77323, 4.44768, 1.48282, 11.72914, 4.44768, 4.44768, 11.74888, 4.44768, 7.41253, 11.72914, 7.41231, 1.48304, 11.77323, 7.41253, 4.44768, 11.72914, 7.41231, 7.41231, 11.77323, 2.94734, 0.0, 9.70466, 2.94518, 2.94518, 9.76222, 2.94518, 5.95017, 9.76222, 5.94801, 0.0, 9.70466, 5.95017, 2.94518, 9.76222, 5.95017, 5.95017, 9.76222, 0.0, 0.0, 9.54055, 0.0, 2.94734, 9.70466, 0.0, 5.94801, 9.70466, 1.50763, 1.50763, 7.62863, 1.49036, 4.44768, 7.67992, 1.50763, 7.38772, 7.62863, 4.44768, 1.49036, 7.67992, 4.44768, 4.44768, 7.72897, 4.44768, 7.405, 7.67992, 7.38772, 1.50763, 7.62863, 7.405, 4.44768, 7.67992, 7.38772, 7.38772, 7.62863, 2.97223, 0.0, 5.6032, 2.97659, 2.97659, 5.6108, 2.97659, 5.91877, 5.6108, 5.92312, 0.0, 5.6032, 5.91877, 2.97659, 5.6108, 5.91877, 5.91877, 5.6108, 0.0, 0.0, 5.61233, 0.0, 2.97223, 5.6032, 0.0, 5.92312, 5.6032, 1.48256, 1.48256, 3.56431, 1.48256, 4.44768, 3.56431, 1.48256, 7.41279, 3.56431, 4.44768, 1.48256, 3.56431, 4.44768, 4.44768, 3.56431, 4.44768, 7.41279, 3.56431, 7.41279, 1.48256, 3.56431, 7.41279, 4.44768, 3.56431, 7.41279, 7.41279, 3.56431, 2.96511, 0.0, 1.46766, 2.96511, 2.96511, 1.46766, 2.96511, 5.93024, 1.46766, 5.93024, 0.0, 1.46766, 5.93024, 2.96511, 1.46766, 5.93024, 5.93024, 1.46766, 0.0, 0.0, 1.46766, 0.0, 2.96511, 1.46766, 0.0, 5.93024, 1.46766, 0.0, 0.0, 12.52147]]}, "stress": {"__ndarray__": [[6], "float64", [0.011217190268964386, 0.011217190268964386, 0.0021241041442114647, -0.0, -0.0, -0.0]]}, "unique_id": "b832b8034d48827b29e0c7eb6f63357c", "user": "hecc"}, "8": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.895353, 0.0, 0.0, 0.0, 8.895353, 0.0, 0.0, 0.0, 33.546478]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53]}}], "ctime": 23.771454397203218, "energy": -169.92566599, "forces": {"__ndarray__": [[55, 3], "float64", [0.000527, 0.000527, 0.001902, 0.003675, 0.0, -0.001883, 0.000527, -0.000527, 0.001902, 0.0, 0.003675, -0.001883, 0.0, 0.0, 0.006109, 0.0, -0.003675, -0.001883, -0.000527, 0.000527, 0.001902, -0.003675, 0.0, -0.001883, -0.000527, -0.000527, 0.001902, 0.000632, 0.0, -0.002044, -0.002539, -0.002539, -0.007062, -0.002539, 0.002539, -0.007062, -0.000632, 0.0, -0.002044, 0.002539, -0.002539, -0.007062, 0.002539, 0.002539, -0.007062, 0.0, 0.0, -0.009271, 0.0, 0.000632, -0.002044, 0.0, -0.000632, -0.002044, -0.003792, -0.003792, -0.002879, 0.000664, 0.0, 0.00297, -0.003792, 0.003792, -0.002879, 0.0, 0.000664, 0.00297, 0.0, 0.0, 0.002757, 0.0, -0.000664, 0.00297, 0.003792, -0.003792, -0.002879, -0.000664, 0.0, 0.00297, 0.003792, 0.003792, -0.002879, -0.005332, 0.0, -0.003993, 0.001602, 0.001602, -0.007085, 0.001602, -0.001602, -0.007085, 0.005332, 0.0, -0.003993, -0.001602, 0.001602, -0.007085, -0.001602, -0.001602, -0.007085, 0.0, 0.0, 0.00806, 0.0, -0.005332, -0.003993, 0.0, 0.005332, -0.003993, 0.010084, 0.010084, -0.263751, 0.004445, 0.0, -0.259495, 0.010084, -0.010084, -0.263751, 0.0, 0.004445, -0.259495, 0.0, 0.0, -0.296574, 0.0, -0.004445, -0.259495, -0.010084, 0.010084, -0.263751, -0.004445, 0.0, -0.259495, -0.010084, -0.010084, -0.263751, -0.007546, 0.0, 0.271468, 0.006648, 0.006648, 0.279031, 0.006648, -0.006648, 0.279031, 0.007546, 0.0, 0.271468, -0.006648, 0.006648, 0.279031, -0.006648, -0.006648, 0.279031, 0.0, 0.0, 0.263139, 0.0, -0.007546, 0.271468, 0.0, 0.007546, 0.271468, 0.0, 0.0, -0.002934]]}, "free_energy": -169.97404603, "key_value_pairs": {"str_E": -169.92567, "slab_E": -165.0637, "atom_E": -1.5326215, "ads_E": -3.329348499999985, "distance": 0.843418, "Dipole_val": 0.594067, "plane_index": 100, "ads_site": "2f"}, "magmom": 1.02e-05, "mtime": 24.991217851916208, "numbers": {"__ndarray__": [[55], "int32", [79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 8]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[55, 3], "float64", [1.52934, 1.52934, 11.76208, 1.47821, 4.44768, 11.72889, 1.52934, 7.36601, 11.76208, 4.44768, 1.47821, 11.72889, 4.44768, 4.44768, 11.74419, 4.44768, 7.41714, 11.72889, 7.36601, 1.52934, 11.76208, 7.41714, 4.44768, 11.72889, 7.36601, 7.36601, 11.76208, 2.94022, 0.0, 9.71395, 2.9524, 2.9524, 9.74687, 2.9524, 5.94295, 9.74687, 5.95513, 0.0, 9.71395, 5.94295, 2.9524, 9.74687, 5.94295, 5.94295, 9.74687, 0.0, 0.0, 9.59491, 0.0, 2.94022, 9.71395, 0.0, 5.95513, 9.71395, 1.5019, 1.5019, 7.64185, 1.48073, 4.44768, 7.67386, 1.5019, 7.39346, 7.64185, 4.44768, 1.48073, 7.67386, 4.44768, 4.44768, 7.72775, 4.44768, 7.41462, 7.67386, 7.39346, 1.5019, 7.64185, 7.41462, 4.44768, 7.67386, 7.39346, 7.39346, 7.64185, 2.96742, 0.0, 5.60362, 2.9755, 2.9755, 5.61588, 2.9755, 5.91985, 5.61588, 5.92793, 0.0, 5.60362, 5.91985, 2.9755, 5.61588, 5.91985, 5.91985, 5.61588, 0.0, 0.0, 5.61229, 0.0, 2.96742, 5.60362, 0.0, 5.92793, 5.60362, 1.48256, 1.48256, 3.56431, 1.48256, 4.44768, 3.56431, 1.48256, 7.41279, 3.56431, 4.44768, 1.48256, 3.56431, 4.44768, 4.44768, 3.56431, 4.44768, 7.41279, 3.56431, 7.41279, 1.48256, 3.56431, 7.41279, 4.44768, 3.56431, 7.41279, 7.41279, 3.56431, 2.96511, 0.0, 1.46766, 2.96511, 2.96511, 1.46766, 2.96511, 5.93024, 1.46766, 5.93024, 0.0, 1.46766, 5.93024, 2.96511, 1.46766, 5.93024, 5.93024, 1.46766, 0.0, 0.0, 1.46766, 0.0, 2.96511, 1.46766, 0.0, 5.93024, 1.46766, 0.0, 0.0, 12.6055]]}, "stress": {"__ndarray__": [[6], "float64", [0.010949123693516824, 0.010949123693516824, 0.0021522346258418205, -0.0, -0.0, -0.0]]}, "unique_id": "bfdbba7464c65d9b079bdacda876ff74", "user": "hecc"}, "9": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.895353, 0.0, 0.0, 0.0, 8.895353, 0.0, 0.0, 0.0, 33.546478]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53]}}], "ctime": 23.771454398098452, "energy": -168.69533557, "forces": {"__ndarray__": [[55, 3], "float64", [0.000197, 0.000197, -0.000831, -0.000805, -0.0, -0.0006, 0.000197, -0.000197, -0.000831, 0.0, -0.000805, -0.0006, 0.0, -0.0, -0.001864, 0.0, 0.000805, -0.0006, -0.000197, 0.000197, -0.000831, 0.000805, -0.0, -0.0006, -0.000197, -0.000197, -0.000831, -0.00436, -0.0, 0.000338, -0.000566, -0.000566, 0.000287, -0.000566, 0.000566, 0.000287, 0.00436, -0.0, 0.000338, 0.000566, -0.000566, 0.000287, 0.000566, 0.000566, 0.000287, 0.0, -0.0, 0.002726, 0.0, -0.00436, 0.000338, 0.0, 0.00436, 0.000338, 0.001928, 0.001928, -0.00351, 0.002988, -0.0, -0.000318, 0.001928, -0.001928, -0.00351, 0.0, 0.002988, -0.000318, 0.0, -0.0, 0.002679, 0.0, -0.002988, -0.000318, -0.001928, 0.001928, -0.00351, -0.002988, -0.0, -0.000318, -0.001928, -0.001928, -0.00351, -0.000814, -0.0, -8.7e-05, -0.003113, -0.003113, 0.002117, -0.003113, 0.003113, 0.002117, 0.000814, -0.0, -8.7e-05, 0.003113, -0.003113, 0.002117, 0.003113, 0.003113, 0.002117, 0.0, -0.0, 0.004191, 0.0, -0.000814, -8.7e-05, 0.0, 0.000814, -8.7e-05, 0.008373, 0.008373, -0.266829, 0.001007, -0.0, -0.258821, 0.008373, -0.008373, -0.266829, 0.0, 0.001007, -0.258821, 0.0, -0.0, -0.300947, 0.0, -0.001007, -0.258821, -0.008373, 0.008373, -0.266829, -0.001007, -0.0, -0.258821, -0.008373, -0.008373, -0.266829, 0.000483, -0.0, 0.266633, 0.011305, 0.011305, 0.266281, 0.011305, -0.011305, 0.266281, -0.000483, -0.0, 0.266633, -0.011305, 0.011305, 0.266281, -0.011305, -0.011305, 0.266281, 0.0, -0.0, 0.273943, 0.0, 0.000483, 0.266633, 0.0, -0.000483, 0.266633, 0.0, -0.0, 0.000628]]}, "free_energy": -168.73243815, "key_value_pairs": {"str_E": -168.69534, "slab_E": -165.0637, "atom_E": -0.42381475, "ads_E": -3.207825249999976, "distance": 1.25886, "Dipole_val": 1.029, "plane_index": 100, "ads_site": "2f"}, "magmom": 2.8e-06, "mtime": 24.991217852086113, "numbers": {"__ndarray__": [[55], "int32", [79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 9]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[55, 3], "float64", [1.56121, 1.56121, 11.73095, 1.48283, 4.44768, 11.73214, 1.56121, 7.33414, 11.73095, 4.44768, 1.48283, 11.73214, 4.44768, 4.44768, 11.73467, 4.44768, 7.41253, 11.73214, 7.33414, 1.56121, 11.73095, 7.41253, 4.44768, 11.73214, 7.33414, 7.33414, 11.73095, 2.9475, 0.0, 9.71917, 2.96541, 2.96541, 9.70956, 2.96541, 5.92994, 9.70956, 5.94785, 0.0, 9.71917, 5.92994, 2.96541, 9.70956, 5.92994, 5.92994, 9.70956, 0.0, 0.0, 9.72489, 0.0, 2.9475, 9.71917, 0.0, 5.94785, 9.71917, 1.48236, 1.48236, 7.65723, 1.47041, 4.44768, 7.6629, 1.48236, 7.41299, 7.65723, 4.44768, 1.47041, 7.6629, 4.44768, 4.44768, 7.6914, 4.44768, 7.42495, 7.6629, 7.41299, 1.48236, 7.65723, 7.42495, 4.44768, 7.6629, 7.41299, 7.41299, 7.65723, 2.96337, 0.0, 5.60459, 2.97194, 2.97194, 5.61596, 2.97194, 5.92342, 5.61596, 5.93198, 0.0, 5.60459, 5.92342, 2.97194, 5.61596, 5.92342, 5.92342, 5.61596, 0.0, 0.0, 5.61192, 0.0, 2.96337, 5.60459, 0.0, 5.93198, 5.60459, 1.48256, 1.48256, 3.56431, 1.48256, 4.44768, 3.56431, 1.48256, 7.41279, 3.56431, 4.44768, 1.48256, 3.56431, 4.44768, 4.44768, 3.56431, 4.44768, 7.41279, 3.56431, 7.41279, 1.48256, 3.56431, 7.41279, 4.44768, 3.56431, 7.41279, 7.41279, 3.56431, 2.96511, 0.0, 1.46766, 2.96511, 2.96511, 1.46766, 2.96511, 5.93024, 1.46766, 5.93024, 0.0, 1.46766, 5.93024, 2.96511, 1.46766, 5.93024, 5.93024, 1.46766, 0.0, 0.0, 1.46766, 0.0, 2.96511, 1.46766, 0.0, 5.93024, 1.46766, 0.0, 0.0, 12.99353]]}, "stress": {"__ndarray__": [[6], "float64", [0.010629976607383036, 0.010629976607383036, 0.0019939437129002954, -0.0, -0.0, -0.0]]}, "unique_id": "b38c2605227b874e3dc7b7e13f277db9", "user": "hecc"}, "10": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.895353, 0.0, 0.0, 0.0, 8.895353, 0.0, 0.0, 0.0, 33.546478]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53]}}], "ctime": 23.77145439954327, "energy": -165.08479266, "forces": {"__ndarray__": [[55, 3], "float64", [0.002469, 0.002469, 0.00388, 0.002699, 0.0, -0.001736, 0.002469, -0.002469, 0.00388, -0.0, 0.002699, -0.001736, -0.0, 0.0, 0.001173, -0.0, -0.002699, -0.001736, -0.002469, 0.002469, 0.00388, -0.002699, 0.0, -0.001736, -0.002469, -0.002469, 0.00388, 0.000584, 0.0, -0.003982, 0.001339, 0.001339, -0.005197, 0.001339, -0.001339, -0.005197, -0.000584, 0.0, -0.003982, -0.001339, 0.001339, -0.005197, -0.001339, -0.001339, -0.005197, -0.0, 0.0, -0.002081, -0.0, 0.000584, -0.003982, -0.0, -0.000584, -0.003982, 0.000817, 0.000817, -0.005353, 0.002416, 0.0, -0.006483, 0.000817, -0.000817, -0.005353, -0.0, 0.002416, -0.006483, -0.0, 0.0, 0.009424, -0.0, -0.002416, -0.006483, -0.000817, 0.000817, -0.005353, -0.002416, 0.0, -0.006483, -0.000817, -0.000817, -0.005353, 0.002612, 0.0, -0.000539, 0.001577, 0.001577, -0.006843, 0.001577, -0.001577, -0.006843, -0.002612, 0.0, -0.000539, -0.001577, 0.001577, -0.006843, -0.001577, -0.001577, -0.006843, -0.0, 0.0, -0.008102, -0.0, 0.002612, -0.000539, -0.0, -0.002612, -0.000539, -0.000707, -0.000707, -0.253524, 0.000749, 0.0, -0.252399, -0.000707, 0.000707, -0.253524, -0.0, 0.000749, -0.252399, -0.0, 0.0, -0.24969, -0.0, -0.000749, -0.252399, 0.000707, -0.000707, -0.253524, -0.000749, 0.0, -0.252399, 0.000707, 0.000707, -0.253524, 3.2e-05, 0.0, 0.263105, 0.00019, 0.00019, 0.263021, 0.00019, -0.00019, 0.263021, -3.2e-05, 0.0, 0.263105, -0.00019, 0.00019, 0.263021, -0.00019, -0.00019, 0.263021, -0.0, 0.0, 0.263515, -0.0, 3.2e-05, 0.263105, -0.0, -3.2e-05, 0.263105, -0.0, 0.0, 0.009957]]}, "free_energy": -165.12307295, "key_value_pairs": {"str_E": -165.08479, "slab_E": -165.0637, "atom_E": -0.0125517, "ads_E": -0.00853829999998673, "distance": 3.42426, "Dipole_val": -0.0123067, "plane_index": 100, "ads_site": "2f"}, "magmom": 1.01e-05, "mtime": 24.991217852273447, "numbers": {"__ndarray__": [[55], "int32", [79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 10]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[55, 3], "float64", [1.48218, 1.48218, 11.73553, 1.48067, 4.44768, 11.74095, 1.48218, 7.41318, 11.73553, 4.44768, 1.48067, 11.74095, 4.44768, 4.44768, 11.74137, 4.44768, 7.41468, 11.74095, 7.41318, 1.48218, 11.73553, 7.41468, 4.44768, 11.74095, 7.41318, 7.41318, 11.73553, 2.96568, 0.0, 9.72302, 2.96611, 2.96611, 9.72486, 2.96611, 5.92924, 9.72486, 5.92967, 0.0, 9.72302, 5.92924, 2.96611, 9.72486, 5.92924, 5.92924, 9.72486, 0.0, 0.0, 9.71992, 0.0, 2.96568, 9.72302, 0.0, 5.92967, 9.72302, 1.4831, 1.4831, 7.67022, 1.48229, 4.44768, 7.67075, 1.4831, 7.41225, 7.67022, 4.44768, 1.48229, 7.67075, 4.44768, 4.44768, 7.66684, 4.44768, 7.41306, 7.67075, 7.41225, 1.4831, 7.67022, 7.41306, 4.44768, 7.67075, 7.41225, 7.41225, 7.67022, 2.96473, 0.0, 5.61409, 2.96464, 2.96464, 5.61487, 2.96464, 5.93071, 5.61487, 5.93062, 0.0, 5.61409, 5.93071, 2.96464, 5.61487, 5.93071, 5.93071, 5.61487, 0.0, 0.0, 5.61565, 0.0, 2.96473, 5.61409, 0.0, 5.93062, 5.61409, 1.48256, 1.48256, 3.56431, 1.48256, 4.44768, 3.56431, 1.48256, 7.41279, 3.56431, 4.44768, 1.48256, 3.56431, 4.44768, 4.44768, 3.56431, 4.44768, 7.41279, 3.56431, 7.41279, 1.48256, 3.56431, 7.41279, 4.44768, 3.56431, 7.41279, 7.41279, 3.56431, 2.96511, 0.0, 1.46766, 2.96511, 2.96511, 1.46766, 2.96511, 5.93024, 1.46766, 5.93024, 0.0, 1.46766, 5.93024, 2.96511, 1.46766, 5.93024, 5.93024, 1.46766, 0.0, 0.0, 1.46766, 0.0, 2.96511, 1.46766, 0.0, 5.93024, 1.46766, 0.0, 0.0, 15.16563]]}, "stress": {"__ndarray__": [[6], "float64", [0.011436473209084043, 0.011436473209084043, 0.0020238842321771574, -0.0, -0.0, -0.0]]}, "unique_id": "b59171d393ff7cad2c4f0891f6641827", "user": "hecc"}, "11": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.895353, 0.0, 0.0, 0.0, 8.895353, 0.0, 0.0, 0.0, 33.546478]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54]}}], "ctime": 23.771454400426073, "energy": -167.65180432, "forces": {"__ndarray__": [[55, 3], "float64", [0.0, -0.0, 0.003117, 0.001155, 0.001155, -0.001383, -2.1e-05, 0.0, 0.001349, 0.001155, -0.001155, -0.001383, 0.0, -2.1e-05, 0.001349, 0.0, 0.0, 0.003343, 0.0, 2.1e-05, 0.001349, -0.001155, 0.001155, -0.001383, 2.1e-05, 0.0, 0.001349, -0.001155, -0.001155, -0.001383, -4.7e-05, 0.0, -0.0007, 0.001034, 0.001034, -0.003739, 0.001034, -0.001034, -0.003739, 4.7e-05, -0.0, -0.0007, -0.001034, 0.001034, -0.003739, -0.001034, -0.001034, -0.003739, 0.0, 0.0, 0.001451, 0.0, -4.7e-05, -0.0007, 0.0, 4.7e-05, -0.0007, 0.002564, 0.002564, 0.003155, 0.002506, 0.0, 0.001451, 0.002564, -0.002564, 0.003155, 0.0, 0.002506, 0.001451, 0.0, 0.0, 0.000388, 0.0, -0.002506, 0.001451, -0.002564, 0.002564, 0.003155, -0.002506, 0.0, 0.001451, -0.002564, -0.002564, 0.003155, -0.001532, -0.0, -0.001643, 3.5e-05, 3.5e-05, -0.004915, 3.5e-05, -3.5e-05, -0.004915, 0.001532, 0.0, -0.001643, -3.5e-05, 3.5e-05, -0.004915, -3.5e-05, -3.5e-05, -0.004915, 0.0, 0.0, -0.001767, 0.0, -0.001532, -0.001643, 0.0, 0.001532, -0.001643, -0.005894, -0.005894, -0.266882, -0.010865, 0.0, -0.266858, -0.005894, 0.005894, -0.266882, 0.0, -0.010865, -0.266858, 0.0, 0.0, -0.267846, 0.0, 0.010865, -0.266858, 0.005894, -0.005894, -0.266882, 0.010865, 0.0, -0.266858, 0.005894, 0.005894, -0.266882, -0.00499, -0.0, 0.268309, -0.00141, -0.00141, 0.27155, -0.00141, 0.00141, 0.27155, 0.00499, -0.0, 0.268309, 0.00141, -0.00141, 0.27155, 0.00141, 0.00141, 0.27155, 0.0, 0.0, 0.262547, 0.0, -0.00499, 0.268309, 0.0, 0.00499, 0.268309]]}, "free_energy": -167.68664747, "key_value_pairs": {"str_E": -167.6518, "slab_E": -165.0637, "atom_E": -0.22474232, "ads_E": -2.3633576799999974, "distance": 2.11128, "Dipole_val": -4.66857, "plane_index": 100, "ads_site": "2f"}, "magmom": -1e-07, "mtime": 24.991217852473202, "numbers": {"__ndarray__": [[55], "int32", [11, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[55, 3], "float64", [0.0, 0.0, 13.86452, 1.49857, 1.49857, 11.75324, 1.48459, 4.44768, 11.73924, 1.49857, 7.39678, 11.75324, 4.44768, 1.48459, 11.73924, 4.44768, 4.44768, 11.73411, 4.44768, 7.41077, 11.73924, 7.39678, 1.49857, 11.75324, 7.41077, 4.44768, 11.73924, 7.39678, 7.39678, 11.75324, 2.96593, 0.0, 9.71664, 2.96722, 2.96722, 9.71149, 2.96722, 5.92813, 9.71149, 5.92942, 0.0, 9.71664, 5.92813, 2.96722, 9.71149, 5.92813, 5.92813, 9.71149, 0.0, 0.0, 9.72455, 0.0, 2.96593, 9.71664, 0.0, 5.92942, 9.71664, 1.48264, 1.48264, 7.67013, 1.48345, 4.44768, 7.66122, 1.48264, 7.41271, 7.67013, 4.44768, 1.48345, 7.66122, 4.44768, 4.44768, 7.65321, 4.44768, 7.41191, 7.66122, 7.41271, 1.48264, 7.67013, 7.41191, 4.44768, 7.66122, 7.41271, 7.41271, 7.67013, 2.96318, 0.0, 5.61277, 2.9637, 2.9637, 5.60816, 2.9637, 5.93166, 5.60816, 5.93217, 0.0, 5.61277, 5.93166, 2.9637, 5.60816, 5.93166, 5.93166, 5.60816, 0.0, 0.0, 5.61333, 0.0, 2.96318, 5.61277, 0.0, 5.93217, 5.61277, 1.48256, 1.48256, 3.56431, 1.48256, 4.44768, 3.56431, 1.48256, 7.41279, 3.56431, 4.44768, 1.48256, 3.56431, 4.44768, 4.44768, 3.56431, 4.44768, 7.41279, 3.56431, 7.41279, 1.48256, 3.56431, 7.41279, 4.44768, 3.56431, 7.41279, 7.41279, 3.56431, 2.96511, 0.0, 1.46766, 2.96511, 2.96511, 1.46766, 2.96511, 5.93024, 1.46766, 5.93024, 0.0, 1.46766, 5.93024, 2.96511, 1.46766, 5.93024, 5.93024, 1.46766, 0.0, 0.0, 1.46766, 0.0, 2.96511, 1.46766, 0.0, 5.93024, 1.46766]]}, "stress": {"__ndarray__": [[6], "float64", [0.01121398213327368, 0.01121398213327368, 0.0019855488831259822, -0.0, -0.0, -0.0]]}, "unique_id": "353e83a7b8dc36f6a455db57b5a3c739", "user": "hecc"}, "12": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.895353, 0.0, 0.0, 0.0, 8.895353, 0.0, 0.0, 0.0, 33.546478]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54]}}], "ctime": 23.771454401345945, "energy": -167.50853032, "forces": {"__ndarray__": [[55, 3], "float64", [0.0, 0.0, -0.006577, 0.001116, 0.001116, -0.000111, -0.001832, 0.0, -0.004912, 0.001116, -0.001116, -0.000111, 0.0, -0.001832, -0.004912, 0.0, 0.0, -0.002709, 0.0, 0.001832, -0.004912, -0.001116, 0.001116, -0.000111, 0.001832, 0.0, -0.004912, -0.001116, -0.001116, -0.000111, -0.001589, 0.0, -0.003153, -0.001254, -0.001254, 0.000538, -0.001254, 0.001254, 0.000538, 0.001589, 0.0, -0.003153, 0.001254, -0.001254, 0.000538, 0.001254, 0.001254, 0.000538, 0.0, 0.0, -0.007494, 0.0, -0.001589, -0.003153, 0.0, 0.001589, -0.003153, 0.000914, 0.000914, 0.00047, 0.00466, 0.0, 0.002365, 0.000914, -0.000914, 0.00047, 0.0, 0.00466, 0.002365, 0.0, 0.0, 0.010128, 0.0, -0.00466, 0.002365, -0.000914, 0.000914, 0.00047, -0.00466, 0.0, 0.002365, -0.000914, -0.000914, 0.00047, 0.000705, 0.0, 0.000137, 0.001159, 0.001159, -0.003595, 0.001159, -0.001159, -0.003595, -0.000705, 0.0, 0.000137, -0.001159, 0.001159, -0.003595, -0.001159, -0.001159, -0.003595, 0.0, 0.0, -0.009186, 0.0, 0.000705, 0.000137, 0.0, -0.000705, 0.000137, -0.008588, -0.008588, -0.277654, -0.02576, 0.0, -0.267593, -0.008588, 0.008588, -0.277654, 0.0, -0.02576, -0.267593, 0.0, 0.0, -0.28956, 0.0, 0.02576, -0.267593, 0.008588, -0.008588, -0.277654, 0.02576, 0.0, -0.267593, 0.008588, 0.008588, -0.277654, -0.000397, 0.0, 0.279892, 0.000473, 0.000473, 0.280962, 0.000473, -0.000473, 0.280962, 0.000397, 0.0, 0.279892, -0.000473, 0.000473, 0.280962, -0.000473, -0.000473, 0.280962, 0.0, 0.0, 0.276021, 0.0, -0.000397, 0.279892, 0.0, 0.000397, 0.279892]]}, "free_energy": -167.54894289, "key_value_pairs": {"str_E": -167.50853, "slab_E": -165.0637, "atom_E": -0.0039355698, "ads_E": -2.440894430199996, "distance": 1.41013, "Dipole_val": -2.55503, "plane_index": 100, "ads_site": "2f"}, "magmom": 1.37e-05, "mtime": 24.991217852716073, "numbers": {"__ndarray__": [[55], "int32", [12, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[55, 3], "float64", [0.0, 0.0, 13.20777, 1.58035, 1.58035, 11.79764, 1.49285, 4.44768, 11.73336, 1.58035, 7.315, 11.79764, 4.44768, 1.49285, 11.73336, 4.44768, 4.44768, 11.7219, 4.44768, 7.4025, 11.73336, 7.315, 1.58035, 11.79764, 7.4025, 4.44768, 11.73336, 7.315, 7.315, 11.79764, 2.95329, 0.0, 9.72691, 2.9749, 2.9749, 9.68122, 2.9749, 5.92045, 9.68122, 5.94206, 0.0, 9.72691, 5.92045, 2.9749, 9.68122, 5.92045, 5.92045, 9.68122, 0.0, 0.0, 9.78571, 0.0, 2.95329, 9.72691, 0.0, 5.94206, 9.72691, 1.47727, 1.47727, 7.68052, 1.47203, 4.44768, 7.65313, 1.47727, 7.41808, 7.68052, 4.44768, 1.47203, 7.65313, 4.44768, 4.44768, 7.62054, 4.44768, 7.42332, 7.65313, 7.41808, 1.47727, 7.68052, 7.42332, 4.44768, 7.65313, 7.41808, 7.41808, 7.68052, 2.95683, 0.0, 5.61148, 2.96078, 2.96078, 5.60207, 2.96078, 5.93457, 5.60207, 5.93853, 0.0, 5.61148, 5.93457, 2.96078, 5.60207, 5.93457, 5.93457, 5.60207, 0.0, 0.0, 5.61609, 0.0, 2.95683, 5.61148, 0.0, 5.93853, 5.61148, 1.48256, 1.48256, 3.56431, 1.48256, 4.44768, 3.56431, 1.48256, 7.41279, 3.56431, 4.44768, 1.48256, 3.56431, 4.44768, 4.44768, 3.56431, 4.44768, 7.41279, 3.56431, 7.41279, 1.48256, 3.56431, 7.41279, 4.44768, 3.56431, 7.41279, 7.41279, 3.56431, 2.96511, 0.0, 1.46766, 2.96511, 2.96511, 1.46766, 2.96511, 5.93024, 1.46766, 5.93024, 0.0, 1.46766, 5.93024, 2.96511, 1.46766, 5.93024, 5.93024, 1.46766, 0.0, 0.0, 1.46766, 0.0, 2.96511, 1.46766, 0.0, 5.93024, 1.46766]]}, "stress": {"__ndarray__": [[6], "float64", [0.010358733103790404, 0.010358733103790404, 0.0021668272741781356, 0.0, -0.0, 0.0]]}, "unique_id": "dd4bb13bb31223aba64a21b5e50418bf", "user": "hecc"}, "13": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.895353, 0.0, 0.0, 0.0, 8.895353, 0.0, 0.0, 0.0, 33.546478]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54]}}], "ctime": 23.771454402261842, "energy": -169.61115115, "forces": {"__ndarray__": [[55, 3], "float64", [-0.0, -0.0, -0.00074, 0.000501, 0.000501, -0.002175, 0.000591, -0.0, -7e-06, 0.000501, -0.000501, -0.002175, -0.0, 0.000591, -7e-06, -0.0, -0.0, -0.001957, -0.0, -0.000591, -7e-06, -0.000501, 0.000501, -0.002175, -0.000591, -0.0, -7e-06, -0.000501, -0.000501, -0.002175, -0.006904, -0.0, -0.006916, -0.003245, -0.003245, 0.00507, -0.003245, 0.003245, 0.00507, 0.006904, -0.0, -0.006916, 0.003245, -0.003245, 0.00507, 0.003245, 0.003245, 0.00507, -0.0, -0.0, -0.002382, -0.0, -0.006904, -0.006916, -0.0, 0.006904, -0.006916, -0.001654, -0.001654, 0.002479, 0.000672, -0.0, -0.000877, -0.001654, 0.001654, 0.002479, -0.0, 0.000672, -0.000877, -0.0, -0.0, -0.000628, -0.0, -0.000672, -0.000877, 0.001654, -0.001654, 0.002479, -0.000672, -0.0, -0.000877, 0.001654, 0.001654, 0.002479, 0.004428, -0.0, -0.001774, 0.001433, 0.001433, 6.8e-05, 0.001433, -0.001433, 6.8e-05, -0.004428, -0.0, -0.001774, -0.001433, 0.001433, 6.8e-05, -0.001433, -0.001433, 6.8e-05, -0.0, -0.0, -0.000873, -0.0, 0.004428, -0.001774, -0.0, -0.004428, -0.001774, -0.000582, -0.000582, -0.271939, -0.028831, -0.0, -0.258841, -0.000582, 0.000582, -0.271939, -0.0, -0.028831, -0.258841, -0.0, -0.0, -0.320877, -0.0, 0.028831, -0.258841, 0.000582, -0.000582, -0.271939, 0.028831, -0.0, -0.258841, 0.000582, 0.000582, -0.271939, 0.011126, -0.0, 0.285366, 0.016246, 0.016246, 0.261481, 0.016246, -0.016246, 0.261481, -0.011126, -0.0, 0.285366, -0.016246, 0.016246, 0.261481, -0.016246, -0.016246, 0.261481, -0.0, -0.0, 0.279716, -0.0, 0.011126, 0.285366, -0.0, -0.011126, 0.285366]]}, "free_energy": -169.65327784, "key_value_pairs": {"str_E": -169.61115, "slab_E": -165.0637, "atom_E": -0.29474202, "ads_E": -4.252707979999998, "distance": 0.934165, "Dipole_val": -0.805164, "plane_index": 100, "ads_site": "2f"}, "magmom": -1.5e-06, "mtime": 24.991217852950285, "numbers": {"__ndarray__": [[55], "int32", [13, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[55, 3], "float64", [0.0, 0.0, 12.78579, 1.62649, 1.62649, 11.85162, 1.48931, 4.44768, 11.73189, 1.62649, 7.26886, 11.85162, 4.44768, 1.48931, 11.73189, 4.44768, 4.44768, 11.72027, 4.44768, 7.40604, 11.73189, 7.26886, 1.62649, 11.85162, 7.40604, 4.44768, 11.73189, 7.26886, 7.26886, 11.85162, 2.93449, 0.0, 9.73644, 2.97401, 2.97401, 9.68283, 2.97401, 5.92134, 9.68283, 5.96086, 0.0, 9.73644, 5.92134, 2.97401, 9.68283, 5.92134, 5.92134, 9.68283, 0.0, 0.0, 9.7414, 0.0, 2.93449, 9.73644, 0.0, 5.96086, 9.73644, 1.4841, 1.4841, 7.66614, 1.46558, 4.44768, 7.66244, 1.4841, 7.41125, 7.66614, 4.44768, 1.46558, 7.66244, 4.44768, 4.44768, 7.62652, 4.44768, 7.42977, 7.66244, 7.41125, 1.4841, 7.66614, 7.42977, 4.44768, 7.66244, 7.41125, 7.41125, 7.66614, 2.95867, 0.0, 5.6098, 2.96498, 2.96498, 5.601, 2.96498, 5.93037, 5.601, 5.93668, 0.0, 5.6098, 5.93037, 2.96498, 5.601, 5.93037, 5.93037, 5.601, 0.0, 0.0, 5.61512, 0.0, 2.95867, 5.6098, 0.0, 5.93668, 5.6098, 1.48256, 1.48256, 3.56431, 1.48256, 4.44768, 3.56431, 1.48256, 7.41279, 3.56431, 4.44768, 1.48256, 3.56431, 4.44768, 4.44768, 3.56431, 4.44768, 7.41279, 3.56431, 7.41279, 1.48256, 3.56431, 7.41279, 4.44768, 3.56431, 7.41279, 7.41279, 3.56431, 2.96511, 0.0, 1.46766, 2.96511, 2.96511, 1.46766, 2.96511, 5.93024, 1.46766, 5.93024, 0.0, 1.46766, 5.93024, 2.96511, 1.46766, 5.93024, 5.93024, 1.46766, 0.0, 0.0, 1.46766, 0.0, 2.96511, 1.46766, 0.0, 5.93024, 1.46766]]}, "stress": {"__ndarray__": [[6], "float64", [0.009805935123529171, 0.009805935123529171, 0.002069278728049706, -0.0, -0.0, -0.0]]}, "unique_id": "51dcca1136dd34b06efea56bd5762fab", "user": "hecc"}, "14": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.895353, 0.0, 0.0, 0.0, 8.895353, 0.0, 0.0, 0.0, 33.546478]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54]}}], "ctime": 23.771454403219533, "energy": -170.94437823, "forces": {"__ndarray__": [[55, 3], "float64", [0.0, 0.0, 0.000429, -0.000918, -0.000918, 0.001002, -0.002763, 0.0, 0.003607, -0.000918, 0.000918, 0.001002, 0.0, -0.002763, 0.003607, 0.0, 0.0, 0.000449, 0.0, 0.002763, 0.003607, 0.000918, -0.000918, 0.001002, 0.002763, 0.0, 0.003607, 0.000918, 0.000918, 0.001002, -0.000195, 0.0, 0.001663, 0.001665, 0.001665, 0.000675, 0.001665, -0.001665, 0.000675, 0.000195, 0.0, 0.001663, -0.001665, 0.001665, 0.000675, -0.001665, -0.001665, 0.000675, 0.0, 0.0, -0.006384, 0.0, -0.000195, 0.001663, 0.0, 0.000195, 0.001663, 0.001285, 0.001285, 0.004495, -0.001035, 0.0, 0.000466, 0.001285, -0.001285, 0.004495, -0.0, -0.001035, 0.000466, 0.0, 0.0, -0.00424, 0.0, 0.001035, 0.000466, -0.001285, 0.001285, 0.004495, 0.001035, 0.0, 0.000466, -0.001285, -0.001285, 0.004495, -0.003077, 0.0, 0.003092, -2.9e-05, -2.9e-05, -0.002065, -2.9e-05, 2.9e-05, -0.002065, 0.003077, 0.0, 0.003092, 2.9e-05, -2.9e-05, -0.002065, 2.9e-05, 2.9e-05, -0.002065, 0.0, 0.0, 0.001664, 0.0, -0.003077, 0.003092, 0.0, 0.003077, 0.003092, 0.002302, 0.002302, -0.276838, -0.011624, 0.0, -0.275907, 0.002302, -0.002302, -0.276838, 0.0, -0.011624, -0.275907, 0.0, 0.0, -0.348019, 0.0, 0.011624, -0.275907, -0.002302, 0.002302, -0.276838, 0.011624, 0.0, -0.275907, -0.002302, -0.002302, -0.276838, 0.004705, 0.0, 0.287935, 0.022661, 0.022661, 0.273975, 0.022661, -0.022661, 0.273975, -0.004705, 0.0, 0.287935, -0.022661, 0.022661, 0.273975, -0.022661, -0.022661, 0.273975, 0.0, 0.0, 0.267693, 0.0, 0.004705, 0.287935, 0.0, -0.004705, 0.287935]]}, "free_energy": -170.98886224, "key_value_pairs": {"str_E": -170.94438, "slab_E": -165.0637, "atom_E": -0.83008219, "ads_E": -5.050597809999984, "distance": 0.865615, "Dipole_val": -0.275734, "plane_index": 100, "ads_site": "2f"}, "magmom": -2.3e-06, "mtime": 24.991217853219844, "numbers": {"__ndarray__": [[55], "int32", [14, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[55, 3], "float64", [0.0, 0.0, 12.69528, 1.60162, 1.60162, 11.82966, 1.50228, 4.44768, 11.72176, 1.60162, 7.29373, 11.82966, 4.44768, 1.50228, 11.72176, 4.44768, 4.44768, 11.723, 4.44768, 7.39308, 11.72176, 7.29373, 1.60162, 11.82966, 7.39308, 4.44768, 11.72176, 7.29373, 7.29373, 11.82966, 2.94043, 0.0, 9.72277, 2.96885, 2.96885, 9.6859, 2.96885, 5.9265, 9.6859, 5.95493, 0.0, 9.72277, 5.9265, 2.96885, 9.6859, 5.9265, 5.9265, 9.6859, 0.0, 0.0, 9.70782, 0.0, 2.94043, 9.72277, 0.0, 5.95493, 9.72277, 1.48444, 1.48444, 7.65029, 1.46888, 4.44768, 7.66247, 1.48444, 7.41091, 7.65029, 4.44768, 1.46888, 7.66247, 4.44768, 4.44768, 7.63645, 4.44768, 7.42647, 7.66247, 7.41091, 1.48444, 7.65029, 7.42647, 4.44768, 7.66247, 7.41091, 7.41091, 7.65029, 2.965, 0.0, 5.60527, 2.96797, 2.96797, 5.60095, 2.96797, 5.92738, 5.60095, 5.93036, 0.0, 5.60527, 5.92738, 2.96797, 5.60095, 5.92738, 5.92738, 5.60095, 0.0, 0.0, 5.61168, 0.0, 2.965, 5.60527, 0.0, 5.93036, 5.60527, 1.48256, 1.48256, 3.56431, 1.48256, 4.44768, 3.56431, 1.48256, 7.41279, 3.56431, 4.44768, 1.48256, 3.56431, 4.44768, 4.44768, 3.56431, 4.44768, 7.41279, 3.56431, 7.41279, 1.48256, 3.56431, 7.41279, 4.44768, 3.56431, 7.41279, 7.41279, 3.56431, 2.96511, 0.0, 1.46766, 2.96511, 2.96511, 1.46766, 2.96511, 5.93024, 1.46766, 5.93024, 0.0, 1.46766, 5.93024, 2.96511, 1.46766, 5.93024, 5.93024, 1.46766, 0.0, 0.0, 1.46766, 0.0, 2.96511, 1.46766, 0.0, 5.93024, 1.46766]]}, "stress": {"__ndarray__": [[6], "float64", [0.009709366494333507, 0.009709366494333507, 0.0019173167053618263, 0.0, -0.0, -0.0]]}, "unique_id": "2bf021118db32cf70b18bd38c5f4f95c", "user": "hecc"}, "15": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.895353, 0.0, 0.0, 0.0, 8.895353, 0.0, 0.0, 0.0, 33.546478]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54]}}], "ctime": 23.771454404114394, "energy": -171.03061218, "forces": {"__ndarray__": [[55, 3], "float64", [0.0, 0.0, 0.000188, -0.003672, -0.003672, 0.002516, 0.002946, 0.0, -0.000295, -0.003672, 0.003672, 0.002516, 0.0, 0.002946, -0.000295, 0.0, 0.0, 0.000374, 0.0, -0.002946, -0.000295, 0.003672, -0.003672, 0.002516, -0.002946, 0.0, -0.000295, 0.003672, 0.003672, 0.002516, -0.001135, 0.0, -0.002312, 0.000869, 0.000869, -0.000672, 0.000869, -0.000869, -0.000672, 0.001135, 0.0, -0.002312, -0.000869, 0.000869, -0.000672, -0.000869, -0.000869, -0.000672, 0.0, 0.0, -0.006186, 0.0, -0.001135, -0.002312, 0.0, 0.001135, -0.002312, -0.002063, -0.002063, 0.000235, -0.000577, 0.0, -0.000627, -0.002063, 0.002063, 0.000235, 0.0, -0.000577, -0.000627, 0.0, 0.0, 0.002083, 0.0, 0.000577, -0.000627, 0.002063, -0.002063, 0.000235, 0.000577, 0.0, -0.000627, 0.002063, 0.002063, 0.000235, 0.001295, 0.0, -0.001125, 0.000106, 0.000106, -0.002613, 0.000106, -0.000106, -0.002613, -0.001295, 0.0, -0.001125, -0.000106, 0.000106, -0.002613, -0.000106, -0.000106, -0.002613, 0.0, 0.0, -5.3e-05, 0.0, 0.001295, -0.001125, 0.0, -0.001295, -0.001125, 0.001274, 0.001274, -0.269139, -0.016675, 0.0, -0.278057, 0.001274, -0.001274, -0.269139, 0.0, -0.016675, -0.278057, 0.0, 0.0, -0.301392, 0.0, 0.016675, -0.278057, -0.001274, 0.001274, -0.269139, 0.016675, 0.0, -0.278057, -0.001274, -0.001274, -0.269139, 0.004497, 0.0, 0.281676, 0.019965, 0.019965, 0.278829, 0.019965, -0.019965, 0.278829, -0.004497, 0.0, 0.281676, -0.019965, 0.019965, 0.278829, -0.019965, -0.019965, 0.278829, 0.0, 0.0, 0.271324, 0.0, 0.004497, 0.281676, 0.0, -0.004497, 0.281676]]}, "free_energy": -171.07555156, "key_value_pairs": {"str_E": -171.03061, "slab_E": -165.0637, "atom_E": -1.8878972, "ads_E": -4.079012799999984, "distance": 1.15033, "Dipole_val": 0.0082901, "plane_index": 100, "ads_site": "2f"}, "magmom": 2.7e-06, "mtime": 24.9912178534846, "numbers": {"__ndarray__": [[55], "int32", [15, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[55, 3], "float64", [0.0, 0.0, 12.96355, 1.52863, 1.52863, 11.81322, 1.4922, 4.44768, 11.72062, 1.52863, 7.36672, 11.81322, 4.44768, 1.4922, 11.72062, 4.44768, 4.44768, 11.72943, 4.44768, 7.40315, 11.72062, 7.36672, 1.52863, 11.81322, 7.40315, 4.44768, 11.72062, 7.36672, 7.36672, 11.81322, 2.94479, 0.0, 9.71353, 2.95153, 2.95153, 9.72776, 2.95153, 5.94382, 9.72776, 5.95057, 0.0, 9.71353, 5.94382, 2.95153, 9.72776, 5.94382, 5.94382, 9.72776, 0.0, 0.0, 9.62265, 0.0, 2.94479, 9.71353, 0.0, 5.95057, 9.71353, 1.49623, 1.49623, 7.64563, 1.48197, 4.44768, 7.66809, 1.49623, 7.39912, 7.64563, 4.44768, 1.48197, 7.66809, 4.44768, 4.44768, 7.68378, 4.44768, 7.41338, 7.66809, 7.39912, 1.49623, 7.64563, 7.41338, 4.44768, 7.66809, 7.39912, 7.39912, 7.64563, 2.9668, 0.0, 5.6047, 2.96993, 2.96993, 5.60779, 2.96993, 5.92542, 5.60779, 5.92855, 0.0, 5.6047, 5.92542, 2.96993, 5.60779, 5.92542, 5.92542, 5.60779, 0.0, 0.0, 5.61525, 0.0, 2.9668, 5.6047, 0.0, 5.92855, 5.6047, 1.48256, 1.48256, 3.56431, 1.48256, 4.44768, 3.56431, 1.48256, 7.41279, 3.56431, 4.44768, 1.48256, 3.56431, 4.44768, 4.44768, 3.56431, 4.44768, 7.41279, 3.56431, 7.41279, 1.48256, 3.56431, 7.41279, 4.44768, 3.56431, 7.41279, 7.41279, 3.56431, 2.96511, 0.0, 1.46766, 2.96511, 2.96511, 1.46766, 2.96511, 5.93024, 1.46766, 5.93024, 0.0, 1.46766, 5.93024, 2.96511, 1.46766, 5.93024, 5.93024, 1.46766, 0.0, 0.0, 1.46766, 0.0, 2.96511, 1.46766, 0.0, 5.93024, 1.46766]]}, "stress": {"__ndarray__": [[6], "float64", [0.010692547736370017, 0.010692547736370017, 0.00203538733349616, -0.0, 0.0, -0.0]]}, "unique_id": "f310d187a295694cfc2bad4ba1739104", "user": "hecc"}, "16": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.895353, 0.0, 0.0, 0.0, 8.895353, 0.0, 0.0, 0.0, 33.546478]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53]}}], "ctime": 23.771454405019675, "energy": -169.90632104, "forces": {"__ndarray__": [[55, 3], "float64", [-0.000356, -0.000356, -0.002895, 0.0014, -0.0, -0.001993, -0.000356, 0.000356, -0.002895, 0.0, 0.0014, -0.001993, 0.0, -0.0, -0.000703, 0.0, -0.0014, -0.001993, 0.000356, -0.000356, -0.002895, -0.0014, -0.0, -0.001993, 0.000356, 0.000356, -0.002895, -9.5e-05, -0.0, 0.001265, -0.002376, -0.002376, -0.005676, -0.002376, 0.002376, -0.005676, 9.5e-05, -0.0, 0.001265, 0.002376, -0.002376, -0.005676, 0.002376, 0.002376, -0.005676, 0.0, -0.0, -0.003461, 0.0, -9.5e-05, 0.001265, 0.0, 9.5e-05, 0.001265, -0.000762, -0.000762, -0.003353, 0.003716, -0.0, 0.002559, -0.000762, 0.000762, -0.003353, 0.0, 0.003716, 0.002559, 0.0, -0.0, 0.00482, 0.0, -0.003716, 0.002559, 0.000762, -0.000762, -0.003353, -0.003716, -0.0, 0.002559, 0.000762, 0.000762, -0.003353, -0.005002, -0.0, -0.000885, 0.001596, 0.001596, -0.003576, 0.001596, -0.001596, -0.003576, 0.005002, -0.0, -0.000885, -0.001596, 0.001596, -0.003576, -0.001596, -0.001596, -0.003576, 0.0, -0.0, -9.9e-05, 0.0, -0.005002, -0.000885, 0.0, 0.005002, -0.000885, -5.8e-05, -5.8e-05, -0.260834, -0.00049, -0.0, -0.26147, -5.8e-05, 5.8e-05, -0.260834, 0.0, -0.00049, -0.26147, 0.0, -0.0, -0.287204, 0.0, 0.00049, -0.26147, 5.8e-05, -5.8e-05, -0.260834, 0.00049, -0.0, -0.26147, 5.8e-05, 5.8e-05, -0.260834, -0.003512, -0.0, 0.267939, 0.007741, 0.007741, 0.276453, 0.007741, -0.007741, 0.276453, 0.003512, -0.0, 0.267939, -0.007741, 0.007741, 0.276453, -0.007741, -0.007741, 0.276453, 0.0, -0.0, 0.257942, 0.0, -0.003512, 0.267939, 0.0, 0.003512, 0.267939, 0.0, -0.0, -0.001436]]}, "free_energy": -169.95039672, "key_value_pairs": {"str_E": -169.90632, "slab_E": -165.0637, "atom_E": -0.94462243, "ads_E": -3.8979975699999825, "distance": 1.25101, "Dipole_val": 0.191292, "plane_index": 100, "ads_site": "2f"}, "magmom": 1e-07, "mtime": 24.991217853788594, "numbers": {"__ndarray__": [[55], "int32", [79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 16]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[55, 3], "float64", [1.54403, 1.54403, 11.80918, 1.4801, 4.44768, 11.7238, 1.54403, 7.35132, 11.80918, 4.44768, 1.4801, 11.7238, 4.44768, 4.44768, 11.73343, 4.44768, 7.41525, 11.7238, 7.35132, 1.54403, 11.80918, 7.41525, 4.44768, 11.7238, 7.35132, 7.35132, 11.80918, 2.94082, 0.0, 9.71016, 2.9425, 2.9425, 9.74686, 2.9425, 5.95286, 9.74686, 5.95454, 0.0, 9.71016, 5.95286, 2.9425, 9.74686, 5.95286, 5.95286, 9.74686, 0.0, 0.0, 9.61656, 0.0, 2.94082, 9.71016, 0.0, 5.95454, 9.71016, 1.49898, 1.49898, 7.64718, 1.48443, 4.44768, 7.66364, 1.49898, 7.39637, 7.64718, 4.44768, 1.48443, 7.66364, 4.44768, 4.44768, 7.74004, 4.44768, 7.41093, 7.66364, 7.39637, 1.49898, 7.64718, 7.41093, 4.44768, 7.66364, 7.39637, 7.39637, 7.64718, 2.96579, 0.0, 5.6021, 2.9744, 2.9744, 5.6141, 2.9744, 5.92095, 5.6141, 5.92956, 0.0, 5.6021, 5.92095, 2.9744, 5.6141, 5.92095, 5.92095, 5.6141, 0.0, 0.0, 5.61986, 0.0, 2.96579, 5.6021, 0.0, 5.92956, 5.6021, 1.48256, 1.48256, 3.56431, 1.48256, 4.44768, 3.56431, 1.48256, 7.41279, 3.56431, 4.44768, 1.48256, 3.56431, 4.44768, 4.44768, 3.56431, 4.44768, 7.41279, 3.56431, 7.41279, 1.48256, 3.56431, 7.41279, 4.44768, 3.56431, 7.41279, 7.41279, 3.56431, 2.96511, 0.0, 1.46766, 2.96511, 2.96511, 1.46766, 2.96511, 5.93024, 1.46766, 5.93024, 0.0, 1.46766, 5.93024, 2.96511, 1.46766, 5.93024, 5.93024, 1.46766, 0.0, 0.0, 1.46766, 0.0, 2.96511, 1.46766, 0.0, 5.93024, 1.46766, 0.0, 0.0, 13.0602]]}, "stress": {"__ndarray__": [[6], "float64", [0.010818813465986633, 0.010818813465986633, 0.0021062034960384313, -0.0, -0.0, -0.0]]}, "unique_id": "bd4948cbb6ddca1e83f2413b737ac7b6", "user": "hecc"}, "17": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.895353, 0.0, 0.0, 0.0, 8.895353, 0.0, 0.0, 0.0, 33.546478]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53]}}], "ctime": 23.771454406127017, "energy": -167.868125, "forces": {"__ndarray__": [[55, 3], "float64", [-0.002017, -0.002017, 0.001177, -0.005318, -0.0, 0.001455, -0.002017, 0.002017, 0.001177, -0.0, -0.005318, 0.001455, -0.0, -0.0, -0.007915, -0.0, 0.005318, 0.001455, 0.002017, -0.002017, 0.001177, 0.005318, -0.0, 0.001455, 0.002017, 0.002017, 0.001177, -0.003018, -0.0, -0.007708, 0.0015, 0.0015, 0.00162, 0.0015, -0.0015, 0.00162, 0.003018, -0.0, -0.007708, -0.0015, 0.0015, 0.00162, -0.0015, -0.0015, 0.00162, -0.0, -0.0, -0.010047, -0.0, -0.003018, -0.007708, -0.0, 0.003018, -0.007708, -0.004276, -0.004276, -0.003836, -0.00286, -0.0, 0.004268, -0.004276, 0.004276, -0.003836, -0.0, -0.00286, 0.004268, -0.0, -0.0, 0.008643, 0.0, 0.00286, 0.004268, 0.004276, -0.004276, -0.003836, 0.00286, -0.0, 0.004268, 0.004276, 0.004276, -0.003836, -0.001931, -0.0, -0.005026, 0.001995, 0.001995, -0.008316, 0.001995, -0.001995, -0.008316, 0.001931, -0.0, -0.005026, -0.001995, 0.001995, -0.008316, -0.001995, -0.001995, -0.008316, -0.0, -0.0, -0.003696, -0.0, -0.001931, -0.005026, -0.0, 0.001931, -0.005026, 0.008743, 0.008743, -0.258696, 0.004524, -0.0, -0.251224, 0.008743, -0.008743, -0.258696, -0.0, 0.004524, -0.251224, -0.0, -0.0, -0.287913, -0.0, -0.004524, -0.251224, -0.008743, 0.008743, -0.258696, -0.004524, -0.0, -0.251224, -0.008743, -0.008743, -0.258696, -0.000272, -0.0, 0.264965, 0.007637, 0.007637, 0.268137, 0.007637, -0.007637, 0.268137, 0.000272, -0.0, 0.264965, -0.007637, 0.007637, 0.268137, -0.007637, -0.007637, 0.268137, -0.0, -0.0, 0.270588, 0.0, -0.000272, 0.264965, -0.0, 0.000272, 0.264965, 0.0, -0.0, 0.003081]]}, "free_energy": -167.90560065, "key_value_pairs": {"str_E": -167.86813, "slab_E": -165.0637, "atom_E": -0.24284194, "ads_E": -2.5615880599999965, "distance": 1.7208, "Dipole_val": 0.751963, "plane_index": 100, "ads_site": "2f"}, "magmom": 2.5e-06, "mtime": 24.991217854091783, "numbers": {"__ndarray__": [[55], "int32", [79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 17]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[55, 3], "float64", [1.57008, 1.57008, 11.75646, 1.48326, 4.44768, 11.73239, 1.57008, 7.32528, 11.75646, 4.44768, 1.48326, 11.73239, 4.44768, 4.44768, 11.7329, 4.44768, 7.4121, 11.73239, 7.32528, 1.57008, 11.75646, 7.4121, 4.44768, 11.73239, 7.32528, 7.32528, 11.75646, 2.94428, 0.0, 9.72358, 2.96077, 2.96077, 9.71271, 2.96077, 5.93458, 9.71271, 5.95107, 0.0, 9.72358, 5.93458, 2.96077, 9.71271, 5.93458, 5.93458, 9.71271, 0.0, 0.0, 9.74142, 0.0, 2.94428, 9.72358, 0.0, 5.95107, 9.72358, 1.48214, 1.48214, 7.66178, 1.47066, 4.44768, 7.66219, 1.48214, 7.41321, 7.66178, 4.44768, 1.47066, 7.66219, 4.44768, 4.44768, 7.70229, 4.44768, 7.4247, 7.66219, 7.41321, 1.48214, 7.66178, 7.4247, 4.44768, 7.66219, 7.41321, 7.41321, 7.66178, 2.96263, 0.0, 5.6059, 2.97229, 2.97229, 5.61941, 2.97229, 5.92306, 5.61941, 5.93273, 0.0, 5.6059, 5.92306, 2.97229, 5.61941, 5.92306, 5.92306, 5.61941, 0.0, 0.0, 5.61649, 0.0, 2.96263, 5.6059, 0.0, 5.93273, 5.6059, 1.48256, 1.48256, 3.56431, 1.48256, 4.44768, 3.56431, 1.48256, 7.41279, 3.56431, 4.44768, 1.48256, 3.56431, 4.44768, 4.44768, 3.56431, 4.44768, 7.41279, 3.56431, 7.41279, 1.48256, 3.56431, 7.41279, 4.44768, 3.56431, 7.41279, 7.41279, 3.56431, 2.96511, 0.0, 1.46766, 2.96511, 2.96511, 1.46766, 2.96511, 5.93024, 1.46766, 5.93024, 0.0, 1.46766, 5.93024, 2.96511, 1.46766, 5.93024, 5.93024, 1.46766, 0.0, 0.0, 1.46766, 0.0, 2.96511, 1.46766, 0.0, 5.93024, 1.46766, 0.0, 0.0, 13.47725]]}, "stress": {"__ndarray__": [[6], "float64", [0.010663686998171931, 0.010663686998171931, 0.002031124382763182, -0.0, -0.0, -0.0]]}, "unique_id": "1b3de8d1052d084187bc2ddf70ea5f14", "user": "hecc"}, "18": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.895353, 0.0, 0.0, 0.0, 8.895353, 0.0, 0.0, 0.0, 33.546478]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54]}}], "ctime": 23.77145440705129, "energy": -165.09460083, "forces": {"__ndarray__": [[55, 3], "float64", [-0.0, 0.0, -0.000779, 9.2e-05, 9.2e-05, 0.002185, -0.000765, 0.0, 0.005692, 9.2e-05, -9.2e-05, 0.002185, -0.0, -0.000765, 0.005692, -0.0, 0.0, 0.003359, -0.0, 0.000765, 0.005692, -9.2e-05, 9.2e-05, 0.002185, 0.000765, 0.0, 0.005692, -9.2e-05, -9.2e-05, 0.002185, 0.000448, 0.0, -0.001326, 0.000658, 0.000658, 0.000313, 0.000658, -0.000658, 0.000313, -0.000448, 0.0, -0.001326, -0.000658, 0.000658, 0.000313, -0.000658, -0.000658, 0.000313, -0.0, 0.0, -0.0031, -0.0, 0.000448, -0.001326, -0.0, -0.000448, -0.001326, 0.001133, 0.001133, 0.002388, 9.1e-05, 0.0, 0.004656, 0.001133, -0.001133, 0.002388, -0.0, 9.1e-05, 0.004656, -0.0, 0.0, 0.002695, -0.0, -9.1e-05, 0.004656, -0.001133, 0.001133, 0.002388, -9.1e-05, 0.0, 0.004656, -0.001133, -0.001133, 0.002388, 0.00116, 0.0, -0.00018, 0.000133, 0.000133, 0.002695, 0.000133, -0.000133, 0.002695, -0.00116, 0.0, -0.00018, -0.000133, 0.000133, 0.002695, -0.000133, -0.000133, 0.002695, -0.0, 0.0, 0.001103, -0.0, 0.00116, -0.00018, -0.0, -0.00116, -0.00018, -0.000115, -0.000115, -0.269647, -0.001008, 0.0, -0.268947, -0.000115, 0.000115, -0.269647, -0.0, -0.001008, -0.268947, -0.0, 0.0, -0.270489, -0.0, 0.001008, -0.268947, 0.000115, -0.000115, -0.269647, 0.001008, 0.0, -0.268947, 0.000115, 0.000115, -0.269647, 0.000122, 0.0, 0.262041, 0.000199, 0.000199, 0.261421, 0.000199, -0.000199, 0.261421, -0.000122, 0.0, 0.262041, -0.000199, 0.000199, 0.261421, -0.000199, -0.000199, 0.261421, -0.0, 0.0, 0.262048, -0.0, 0.000122, 0.262041, -0.0, -0.000122, 0.262041]]}, "free_energy": -165.13361086, "key_value_pairs": {"str_E": -165.0946, "slab_E": -165.0637, "atom_E": -0.025496589, "ads_E": -0.005403411000002592, "distance": 3.65114, "Dipole_val": -0.0770543, "plane_index": 100, "ads_site": "2f"}, "magmom": -5.1e-06, "mtime": 24.99121785442449, "numbers": {"__ndarray__": [[55], "int32", [18, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[55, 3], "float64", [0.0, 0.0, 15.38076, 1.4843, 1.4843, 11.72684, 1.48334, 4.44768, 11.72853, 1.4843, 7.41106, 11.72684, 4.44768, 1.48334, 11.72853, 4.44768, 4.44768, 11.72962, 4.44768, 7.41202, 11.72853, 7.41106, 1.4843, 11.72684, 7.41202, 4.44768, 11.72853, 7.41106, 7.41106, 11.72684, 2.96547, 0.0, 9.71371, 2.9657, 2.9657, 9.71257, 2.9657, 5.92965, 9.71257, 5.92988, 0.0, 9.71371, 5.92965, 2.9657, 9.71257, 5.92965, 5.92965, 9.71257, 0.0, 0.0, 9.71545, 0.0, 2.96547, 9.71371, 0.0, 5.92988, 9.71371, 1.48216, 1.48216, 7.6624, 1.48233, 4.44768, 7.66149, 1.48216, 7.41319, 7.6624, 4.44768, 1.48233, 7.66149, 4.44768, 4.44768, 7.661, 4.44768, 7.41302, 7.66149, 7.41319, 1.48216, 7.6624, 7.41302, 4.44768, 7.66149, 7.41319, 7.41319, 7.6624, 2.96478, 0.0, 5.61026, 2.96498, 2.96498, 5.60965, 2.96498, 5.93037, 5.60965, 5.93058, 0.0, 5.61026, 5.93037, 2.96498, 5.60965, 5.93037, 5.93037, 5.60965, 0.0, 0.0, 5.61001, 0.0, 2.96478, 5.61026, 0.0, 5.93058, 5.61026, 1.48256, 1.48256, 3.56431, 1.48256, 4.44768, 3.56431, 1.48256, 7.41279, 3.56431, 4.44768, 1.48256, 3.56431, 4.44768, 4.44768, 3.56431, 4.44768, 7.41279, 3.56431, 7.41279, 1.48256, 3.56431, 7.41279, 4.44768, 3.56431, 7.41279, 7.41279, 3.56431, 2.96511, 0.0, 1.46766, 2.96511, 2.96511, 1.46766, 2.96511, 5.93024, 1.46766, 5.93024, 0.0, 1.46766, 5.93024, 2.96511, 1.46766, 5.93024, 5.93024, 1.46766, 0.0, 0.0, 1.46766, 0.0, 2.96511, 1.46766, 0.0, 5.93024, 1.46766]]}, "stress": {"__ndarray__": [[6], "float64", [0.01125602493874563, 0.01125602493874563, 0.0017596873923876445, -0.0, -0.0, -0.0]]}, "unique_id": "8c40b3efa9d0e5d21dd7010b8841aa4a", "user": "hecc"}, "19": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.895353, 0.0, 0.0, 0.0, 8.895353, 0.0, 0.0, 0.0, 33.546478]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54]}}], "ctime": 23.771454409166388, "energy": -168.42825458, "forces": {"__ndarray__": [[55, 3], "float64", [0.0, 0.0, 0.007543, 0.008921, 0.0, -0.004309, -0.001133, 0.001121, 0.000293, -0.001133, -0.001121, 0.000293, 0.0, 0.0, -0.003439, 0.0, 0.004521, 9e-06, 0.0, -0.004521, 9e-06, -0.008921, 0.0, -0.004309, 0.001133, 0.001121, 0.000293, 0.001133, -0.001121, 0.000293, 0.001217, 0.004126, -0.000226, 0.001217, -0.004126, -0.000226, -0.005543, 0.0, -0.004964, -0.001217, 0.004126, -0.000226, -0.001217, -0.004126, -0.000226, 0.005543, 0.0, -0.004964, 0.0, 0.000342, -0.003729, 0.0, -0.000342, -0.003729, 0.0, 0.0, -0.006716, 0.00144, 0.0, 0.001292, -2.5e-05, -0.001775, -0.001712, -2.5e-05, 0.001775, -0.001712, 0.0, 0.0, 0.002293, 0.0, 0.001596, 0.002261, 0.0, -0.001596, 0.002261, -0.00144, 0.0, 0.001292, 2.5e-05, -0.001775, -0.001712, 2.5e-05, 0.001775, -0.001712, 7.6e-05, 0.00165, -0.002475, 7.6e-05, -0.00165, -0.002475, 0.000881, 0.0, 0.000484, -7.6e-05, 0.00165, -0.002475, -7.6e-05, -0.00165, -0.002475, -0.000881, 0.0, 0.000484, 0.0, -0.001917, -0.000513, 0.0, 0.001917, -0.000513, 0.0, 0.0, 7e-05, -0.00897, 0.0, -0.261091, 0.003478, 0.003021, -0.266342, 0.003478, -0.003021, -0.266342, 0.0, 0.0, -0.238764, 0.0, -0.028788, -0.276522, 0.0, 0.028788, -0.276522, 0.00897, 0.0, -0.261091, -0.003478, 0.003021, -0.266342, -0.003478, -0.003021, -0.266342, -0.010944, -0.008021, 0.266077, -0.010944, 0.008021, 0.266077, 0.008845, 0.0, 0.276414, 0.010944, -0.008021, 0.266077, 0.010944, 0.008021, 0.266077, -0.008845, 0.0, 0.276414, 0.0, -0.004139, 0.260077, 0.0, 0.004139, 0.260077, 0.0, 0.0, 0.277735]]}, "free_energy": -168.46591063, "key_value_pairs": {"str_E": -168.42825, "slab_E": -165.0637, "atom_E": -1.1170954, "ads_E": -2.2474545999999798, "distance": 0.88495, "Dipole_val": -0.00383199, "plane_index": 100, "ads_site": "1b"}, "magmom": 3.9e-06, "mtime": 24.991217854779126, "numbers": {"__ndarray__": [[55], "int32", [1, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[55, 3], "float64", [0.0, 1.48256, 12.71707, 1.53389, 1.48256, 11.83212, 1.48935, 4.46785, 11.72711, 1.48935, 7.39262, 11.72711, 4.44768, 1.48256, 11.72997, 4.44768, 4.44334, 11.72446, 4.44768, 7.41713, 11.72446, 7.36146, 1.48256, 11.83212, 7.406, 4.46785, 11.72711, 7.406, 7.39262, 11.72711, 2.94721, 0.01183, 9.73071, 2.94721, 2.95328, 9.73071, 2.97652, 5.93024, 9.70386, 5.94815, 0.01183, 9.73071, 5.94815, 2.95328, 9.73071, 5.91883, 5.93024, 9.70386, 0.0, 0.00358, 9.71368, 0.0, 2.96154, 9.71368, 0.0, 5.93024, 9.71475, 1.48363, 1.48256, 7.67256, 1.48621, 4.45283, 7.66211, 1.48621, 7.40764, 7.66211, 4.44768, 1.48256, 7.66535, 4.44768, 4.43279, 7.67041, 4.44768, 7.42768, 7.67041, 7.41172, 1.48256, 7.67256, 7.40914, 4.45283, 7.66211, 7.40914, 7.40764, 7.66211, 2.96307, 8.89354, 5.61277, 2.96307, 2.96693, 5.61277, 2.97192, 5.93024, 5.60865, 5.93228, 8.89354, 5.61277, 5.93228, 2.96693, 5.61277, 5.92343, 5.93024, 5.60865, 0.0, 0.00384, 5.61418, 0.0, 2.96127, 5.61418, 0.0, 5.93024, 5.60662, 1.48256, 1.48256, 3.56431, 1.48256, 4.44768, 3.56431, 1.48256, 7.41279, 3.56431, 4.44768, 1.48256, 3.56431, 4.44768, 4.44768, 3.56431, 4.44768, 7.41279, 3.56431, 7.41279, 1.48256, 3.56431, 7.41279, 4.44768, 3.56431, 7.41279, 7.41279, 3.56431, 2.96511, 0.0, 1.46766, 2.96511, 2.96511, 1.46766, 2.96511, 5.93024, 1.46766, 5.93024, 0.0, 1.46766, 5.93024, 2.96511, 1.46766, 5.93024, 5.93024, 1.46766, 0.0, 0.0, 1.46766, 0.0, 2.96511, 1.46766, 0.0, 5.93024, 1.46766]]}, "stress": {"__ndarray__": [[6], "float64", [0.01135305543961661, 0.011114991798537172, 0.0020223425794230637, -0.0, -0.0, -0.0]]}, "unique_id": "fe815704d648a3a82147edf7525434eb", "user": "hecc"}, "20": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.895353, 0.0, 0.0, 0.0, 8.895353, 0.0, 0.0, 0.0, 33.546478]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53]}}], "ctime": 23.771454410213895, "energy": -165.0686304, "forces": {"__ndarray__": [[55, 3], "float64", [-0.007059, -0.0, -0.000721, -0.006474, 0.00139, -0.004573, -0.006474, -0.00139, -0.004573, 0.0, -0.0, 0.008031, 0.0, -0.001981, -0.00497, 0.0, 0.001981, -0.00497, 0.007059, -0.0, -0.000721, 0.006474, 0.00139, -0.004573, 0.006474, -0.00139, -0.004573, 0.000361, 0.000207, -0.000922, 0.000361, -0.000207, -0.000922, -0.001836, -0.0, -0.005448, -0.000361, 0.000207, -0.000922, -0.000361, -0.000207, -0.000922, 0.001836, -0.0, -0.005448, 0.0, 0.005966, -0.0018, 0.0, -0.005966, -0.0018, 0.0, -0.0, 0.001702, -0.001497, 0.0, -0.00451, -0.002192, 0.002231, -9.8e-05, -0.002192, -0.002231, -9.8e-05, 0.0, -0.0, -0.002345, 0.0, 0.00122, -0.005624, 0.0, -0.00122, -0.005624, 0.001497, 0.0, -0.00451, 0.002192, 0.002231, -9.8e-05, 0.002192, -0.002231, -9.8e-05, -0.002489, 0.002424, 0.005338, -0.002489, -0.002424, 0.005338, -0.00107, -0.0, 0.001353, 0.002489, 0.002424, 0.005338, 0.002489, -0.002424, 0.005338, 0.00107, -0.0, 0.001353, 0.0, -0.003127, -0.004957, 0.0, 0.003127, -0.004957, 0.0, -0.0, -0.007862, -0.00169, -0.0, -0.256937, -0.00309, 0.000201, -0.255843, -0.00309, -0.000201, -0.255843, 0.0, -0.0, -0.259789, 0.0, 0.001217, -0.260296, 0.0, -0.001217, -0.260296, 0.00169, -0.0, -0.256937, 0.00309, 0.000201, -0.255843, 0.00309, -0.000201, -0.255843, 0.000205, -8.8e-05, 0.262394, 0.000205, 8.8e-05, 0.262394, 0.000308, -0.0, 0.262207, -0.000205, -8.8e-05, 0.262394, -0.000205, 8.8e-05, 0.262394, -0.000308, -0.0, 0.262207, 0.0, -0.000343, 0.263196, 0.0, 0.000343, 0.263196, 0.0, -0.0, 0.263306, 0.0, -0.0, 0.008782]]}, "free_energy": -165.10693227, "key_value_pairs": {"str_E": -165.06863, "slab_E": -165.0637, "atom_E": 0.0017485894, "ads_E": -0.0066785894000016555, "distance": 3.56828, "Dipole_val": -0.0170921, "plane_index": 100, "ads_site": "1b"}, "magmom": -7.3e-06, "mtime": 24.991217855254405, "numbers": {"__ndarray__": [[55], "int32", [79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 2]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[55, 3], "float64", [1.4867, 1.48256, 11.73382, 1.48741, 4.44747, 11.74017, 1.48741, 7.413, 11.74017, 4.44768, 1.48256, 11.73296, 4.44768, 4.44803, 11.74207, 4.44768, 7.41244, 11.74207, 7.40866, 1.48256, 11.73382, 7.40794, 4.44747, 11.74017, 7.40794, 7.413, 11.74017, 2.96601, 8.89368, 9.71919, 2.96601, 2.96679, 9.71919, 2.96612, 5.93024, 9.72309, 5.92934, 8.89368, 9.71919, 5.92934, 2.96679, 9.71919, 5.92923, 5.93024, 9.72309, 0.0, 8.89238, 9.7248, 0.0, 2.96809, 9.7248, 0.0, 5.93024, 9.72561, 1.482, 1.48256, 7.67005, 1.48242, 4.44779, 7.66842, 1.48242, 7.41267, 7.66842, 4.44768, 1.48256, 7.666, 4.44768, 4.44831, 7.66771, 4.44768, 7.41216, 7.66771, 7.41336, 1.48256, 7.67005, 7.41293, 4.44779, 7.66842, 7.41293, 7.41267, 7.66842, 2.96511, 8.89498, 5.61237, 2.96511, 2.96549, 5.61237, 2.96502, 5.93024, 5.61294, 5.93024, 8.89498, 5.61237, 5.93024, 2.96549, 5.61237, 5.93033, 5.93024, 5.61294, 0.0, 0.00078, 5.61456, 0.0, 2.96433, 5.61456, 0.0, 5.93024, 5.6147, 1.48256, 1.48256, 3.56431, 1.48256, 4.44768, 3.56431, 1.48256, 7.41279, 3.56431, 4.44768, 1.48256, 3.56431, 4.44768, 4.44768, 3.56431, 4.44768, 7.41279, 3.56431, 7.41279, 1.48256, 3.56431, 7.41279, 4.44768, 3.56431, 7.41279, 7.41279, 3.56431, 2.96511, 0.0, 1.46766, 2.96511, 2.96511, 1.46766, 2.96511, 5.93024, 1.46766, 5.93024, 0.0, 1.46766, 5.93024, 2.96511, 1.46766, 5.93024, 5.93024, 1.46766, 0.0, 0.0, 1.46766, 0.0, 2.96511, 1.46766, 0.0, 5.93024, 1.46766, 0.0, 1.48256, 15.31035]]}, "stress": {"__ndarray__": [[6], "float64", [0.011419596168407651, 0.011422879202207867, 0.0020040362331568483, -0.0, -0.0, -0.0]]}, "unique_id": "2836314b3ec9ac7e31b82c19cf725f10", "user": "hecc"}, "21": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.895353, 0.0, 0.0, 0.0, 8.895353, 0.0, 0.0, 0.0, 33.546478]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54]}}], "ctime": 23.771454411277603, "energy": -167.90357403, "forces": {"__ndarray__": [[55, 3], "float64", [0.0, -0.0, 0.005215, 0.003384, -0.0, 0.00165, -0.001247, 0.002247, -0.000873, -0.001247, -0.002247, -0.000873, 0.0, -0.0, 0.000774, 0.0, 0.00263, 0.001578, 0.0, -0.00263, 0.001578, -0.003384, -0.0, 0.00165, 0.001247, 0.002247, -0.000873, 0.001247, -0.002247, -0.000873, -0.000308, 0.000453, 0.00225, -0.000308, -0.000453, 0.00225, -0.002526, -0.0, -0.002982, 0.000308, 0.000453, 0.00225, 0.000308, -0.000453, 0.00225, 0.002526, -0.0, -0.002982, 0.0, -0.002183, -0.00094, 0.0, 0.002183, -0.00094, 0.0, -0.0, -0.00422, 0.002293, -0.0, 0.003072, 0.001393, 0.000826, -0.004256, 0.001393, -0.000826, -0.004256, 0.0, -0.0, 0.001314, 0.0, 0.000827, -0.008576, 0.0, -0.000827, -0.008576, -0.002293, -0.0, 0.003072, -0.001393, 0.000826, -0.004256, -0.001393, -0.000826, -0.004256, 0.000192, 0.001617, -0.000294, 0.000192, -0.001617, -0.000294, 0.001893, -0.0, -0.000671, -0.000192, 0.001617, -0.000294, -0.000192, -0.001617, -0.000294, -0.001893, -0.0, -0.000671, 0.0, 0.001516, 0.004128, 0.0, -0.001516, 0.004128, 0.0, -0.0, 0.004705, -0.001002, -0.0, -0.257877, -0.014577, -0.011809, -0.273313, -0.014577, 0.011809, -0.273313, 0.0, -0.0, -0.254728, 0.0, -0.016289, -0.273493, 0.0, 0.016289, -0.273493, 0.001002, -0.0, -0.257877, 0.014577, -0.011809, -0.273313, 0.014577, 0.011809, -0.273313, -0.003186, 8.3e-05, 0.269384, -0.003186, -8.3e-05, 0.269384, 0.00323, -0.0, 0.271745, 0.003186, 8.3e-05, 0.269384, 0.003186, -8.3e-05, 0.269384, -0.00323, -0.0, 0.271745, 0.0, 0.001001, 0.264754, 0.0, -0.001001, 0.264754, 0.0, -0.0, 0.270571]]}, "free_energy": -167.93901173, "key_value_pairs": {"str_E": -167.90357, "slab_E": -165.0637, "atom_E": -0.29886761, "ads_E": -2.5410023899999907, "distance": 1.95379, "Dipole_val": -3.95516, "plane_index": 100, "ads_site": "1b"}, "magmom": 3.9e-06, "mtime": 24.991217856059514, "numbers": {"__ndarray__": [[55], "int32", [3, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[55, 3], "float64", [0.0, 1.48256, 13.71959, 1.53703, 1.48256, 11.72232, 1.47857, 4.41694, 11.76579, 1.47857, 7.44352, 11.76579, 4.44768, 1.48256, 11.72903, 4.44768, 4.44013, 11.74284, 4.44768, 7.42034, 11.74284, 7.35832, 1.48256, 11.72232, 7.41679, 4.41694, 11.76579, 7.41679, 7.44352, 11.76579, 2.97422, 8.88265, 9.69394, 2.97422, 2.97782, 9.69394, 2.95458, 5.93024, 9.74775, 5.92113, 8.88265, 9.69394, 5.92113, 2.97782, 9.69394, 5.94077, 5.93024, 9.74775, 0.0, 0.00069, 9.70564, 0.0, 2.96442, 9.70564, 0.0, 5.93024, 9.76284, 1.48452, 1.48256, 7.66473, 1.48054, 4.45954, 7.67169, 1.48054, 7.40093, 7.67169, 4.44768, 1.48256, 7.65149, 4.44768, 4.46623, 7.65977, 4.44768, 7.39424, 7.65977, 7.41083, 1.48256, 7.66473, 7.41481, 4.45954, 7.67169, 7.41481, 7.40093, 7.67169, 2.96291, 8.89234, 5.61195, 2.96291, 2.96812, 5.61195, 2.96218, 5.93024, 5.60351, 5.93244, 8.89234, 5.61195, 5.93244, 2.96812, 5.61195, 5.93317, 5.93024, 5.60351, 0.0, 8.89449, 5.61343, 0.0, 2.96598, 5.61343, 0.0, 5.93024, 5.61237, 1.48256, 1.48256, 3.56431, 1.48256, 4.44768, 3.56431, 1.48256, 7.41279, 3.56431, 4.44768, 1.48256, 3.56431, 4.44768, 4.44768, 3.56431, 4.44768, 7.41279, 3.56431, 7.41279, 1.48256, 3.56431, 7.41279, 4.44768, 3.56431, 7.41279, 7.41279, 3.56431, 2.96511, 0.0, 1.46766, 2.96511, 2.96511, 1.46766, 2.96511, 5.93024, 1.46766, 5.93024, 0.0, 1.46766, 5.93024, 2.96511, 1.46766, 5.93024, 5.93024, 1.46766, 0.0, 0.0, 1.46766, 0.0, 2.96511, 1.46766, 0.0, 5.93024, 1.46766]]}, "stress": {"__ndarray__": [[6], "float64", [0.011172507305132187, 0.011561927542514294, 0.00200115265594069, -0.0, -0.0, -0.0]]}, "unique_id": "b8d5758ea871f3bd7b6b259671166d12", "user": "hecc"}, "22": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.895353, 0.0, 0.0, 0.0, 8.895353, 0.0, 0.0, 0.0, 33.546478]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54]}}], "ctime": 23.771454412334098, "energy": -167.81574172, "forces": {"__ndarray__": [[55, 3], "float64", [0.0, 0.0, 0.009336, 0.005441, 0.0, -0.007128, 0.001727, 0.00214, -0.005856, 0.001727, -0.00214, -0.005856, 0.0, 0.0, -0.006805, 0.0, 0.003236, -0.007705, 0.0, -0.003236, -0.007705, -0.005441, 0.0, -0.007128, -0.001727, 0.00214, -0.005856, -0.001727, -0.00214, -0.005856, 0.002769, 0.001303, -6.8e-05, 0.002769, -0.001303, -6.8e-05, 0.001982, 0.0, -0.005094, -0.002769, 0.001303, -6.8e-05, -0.002769, -0.001303, -6.8e-05, -0.001982, 0.0, -0.005094, 0.0, -0.003975, -0.004314, 0.0, 0.003975, -0.004314, 0.0, 0.0, -0.002059, 0.001022, 0.0, -0.001126, 0.003373, -0.001616, -0.002806, 0.003373, 0.001616, -0.002806, 0.0, 0.0, -0.002321, 0.0, 0.000705, 0.004032, 0.0, -0.000705, 0.004032, -0.001022, 0.0, -0.001126, -0.003373, -0.001616, -0.002806, -0.003373, 0.001616, -0.002806, 0.004828, -0.000592, -0.0035, 0.004828, 0.000592, -0.0035, 0.00699, 0.0, -0.001201, -0.004828, -0.000592, -0.0035, -0.004828, 0.000592, -0.0035, -0.00699, 0.0, -0.001201, 0.0, -0.00228, 0.002676, 0.0, 0.00228, 0.002676, 0.0, 0.0, 0.002466, 0.006507, 0.0, -0.251431, -0.029997, -0.011619, -0.272448, -0.029997, 0.011619, -0.272448, 0.0, 0.0, -0.216884, 0.0, -0.043037, -0.285577, 0.0, 0.043037, -0.285577, -0.006507, 0.0, -0.251431, 0.029997, -0.011619, -0.272448, 0.029997, 0.011619, -0.272448, 0.003091, -0.019319, 0.270706, 0.003091, 0.019319, 0.270706, 0.011729, 0.0, 0.282247, -0.003091, -0.019319, 0.270706, -0.003091, 0.019319, 0.270706, -0.011729, 0.0, 0.282247, 0.0, -0.018075, 0.269475, 0.0, 0.018075, 0.269475, 0.0, 0.0, 0.282446]]}, "free_energy": -167.85671278, "key_value_pairs": {"str_E": -167.81574, "slab_E": -165.0637, "atom_E": -0.039435963, "ads_E": -2.712604036999994, "distance": 1.21284, "Dipole_val": -1.09328, "plane_index": 100, "ads_site": "1b"}, "magmom": -2e-07, "mtime": 24.991217856496974, "numbers": {"__ndarray__": [[55], "int32", [4, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[55, 3], "float64", [0.0, 1.48256, 13.05612, 1.72733, 1.48256, 11.84327, 1.48443, 4.42187, 11.7596, 1.48443, 7.4386, 11.7596, 4.44768, 1.48256, 11.75141, 4.44768, 4.44078, 11.7304, 4.44768, 7.41968, 11.7304, 7.16803, 1.48256, 11.84327, 7.41092, 4.42187, 11.7596, 7.41092, 7.4386, 11.7596, 2.97093, 8.8878, 9.68528, 2.97093, 2.97266, 9.68528, 2.95641, 5.93024, 9.73862, 5.92443, 8.8878, 9.68528, 5.92443, 2.97266, 9.68528, 5.93894, 5.93024, 9.73862, 0.0, 0.0339, 9.74684, 0.0, 2.93122, 9.74684, 0.0, 5.93024, 9.77608, 1.47937, 1.48256, 7.67585, 1.47084, 4.46166, 7.67745, 1.47084, 7.3988, 7.67745, 4.44768, 1.48256, 7.6443, 4.44768, 4.46689, 7.6495, 4.44768, 7.39357, 7.6495, 7.41598, 1.48256, 7.67585, 7.42452, 4.46166, 7.67745, 7.42452, 7.3988, 7.67745, 2.95812, 8.89097, 5.6143, 2.95812, 2.9695, 5.6143, 2.96167, 5.93024, 5.59769, 5.93723, 8.89097, 5.6143, 5.93723, 2.9695, 5.6143, 5.93369, 5.93024, 5.59769, 0.0, 0.00312, 5.61717, 0.0, 2.962, 5.61717, 0.0, 5.93024, 5.61286, 1.48256, 1.48256, 3.56431, 1.48256, 4.44768, 3.56431, 1.48256, 7.41279, 3.56431, 4.44768, 1.48256, 3.56431, 4.44768, 4.44768, 3.56431, 4.44768, 7.41279, 3.56431, 7.41279, 1.48256, 3.56431, 7.41279, 4.44768, 3.56431, 7.41279, 7.41279, 3.56431, 2.96511, 0.0, 1.46766, 2.96511, 2.96511, 1.46766, 2.96511, 5.93024, 1.46766, 5.93024, 0.0, 1.46766, 5.93024, 2.96511, 1.46766, 5.93024, 5.93024, 1.46766, 0.0, 0.0, 1.46766, 0.0, 2.96511, 1.46766, 0.0, 5.93024, 1.46766]]}, "stress": {"__ndarray__": [[6], "float64", [0.00911516234253117, 0.011802156987260417, 0.0022431858968241913, -0.0, -0.0, -0.0]]}, "unique_id": "803b841dae9385f0ed51cd8ec14b9461", "user": "hecc"}, "23": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.895353, 0.0, 0.0, 0.0, 8.895353, 0.0, 0.0, 0.0, 33.546478]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54]}}], "ctime": 23.771454413516913, "energy": -169.75385176, "forces": {"__ndarray__": [[55, 3], "float64", [0.0, 0.0, 0.005107, 0.009256, 0.0, -0.001289, -0.000837, -0.001227, 0.004957, -0.000837, 0.001227, 0.004957, 0.0, 0.0, 0.005647, 0.0, 0.00095, 0.004345, 0.0, -0.00095, 0.004345, -0.009256, 0.0, -0.001289, 0.000837, -0.001227, 0.004957, 0.000837, 0.001227, 0.004957, 0.001551, -0.000203, -0.000926, 0.001551, 0.000203, -0.000926, 0.003309, 0.0, 0.001217, -0.001551, -0.000203, -0.000926, -0.001551, 0.000203, -0.000926, -0.003309, 0.0, 0.001217, 0.0, -0.002277, 0.000417, 0.0, 0.002277, 0.000417, 0.0, 0.0, 0.006098, -0.002679, 0.0, 0.001185, -0.001645, 0.001174, 0.001151, -0.001645, -0.001174, 0.001151, 0.0, 0.0, 0.000676, 0.0, -0.000481, -0.002436, 0.0, 0.000481, -0.002436, 0.002679, 0.0, 0.001185, 0.001645, 0.001174, 0.001151, 0.001645, -0.001174, 0.001151, -0.000523, -0.000991, -0.000477, -0.000523, 0.000991, -0.000477, 0.000762, -0.0, -0.00066, 0.000523, -0.000991, -0.000477, 0.000523, 0.000991, -0.000477, -0.000762, -0.0, -0.00066, 0.0, -0.002584, -0.007442, 0.0, 0.002584, -0.007442, 0.0, 0.0, 0.002355, 0.013274, 0.0, -0.266846, -0.016082, -0.003184, -0.273254, -0.016082, 0.003184, -0.273254, 0.0, 0.0, -0.252257, 0.0, -0.011903, -0.306634, 0.0, 0.011903, -0.306634, -0.013274, 0.0, -0.266846, 0.016082, -0.003184, -0.273254, 0.016082, 0.003184, -0.273254, 0.003895, -0.018058, 0.271618, 0.003895, 0.018058, 0.271618, 0.016601, -0.0, 0.271608, -0.003895, -0.018058, 0.271618, -0.003895, 0.018058, 0.271618, -0.016601, -0.0, 0.271608, 0.0, -0.016298, 0.270732, 0.0, 0.016298, 0.270732, 0.0, 0.0, 0.291704]]}, "free_energy": -169.7946652, "key_value_pairs": {"str_E": -169.75385, "slab_E": -165.0637, "atom_E": -0.34870277, "ads_E": -4.3414472299999884, "distance": 0.861357, "Dipole_val": -0.00844343, "plane_index": 100, "ads_site": "1b"}, "magmom": -5.8e-06, "mtime": 24.99121785692276, "numbers": {"__ndarray__": [[55], "int32", [5, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[55, 3], "float64", [0.0, 1.48256, 12.84423, 1.75485, 1.48256, 11.98287, 1.48962, 4.47157, 11.71734, 1.48962, 7.3889, 11.71734, 4.44768, 1.48256, 11.68969, 4.44768, 4.44754, 11.69737, 4.44768, 7.41293, 11.69737, 7.1405, 1.48256, 11.98287, 7.40573, 4.47157, 11.71734, 7.40573, 7.3889, 11.71734, 2.93238, 0.01176, 9.71025, 2.93238, 2.95336, 9.71025, 2.96837, 5.93024, 9.68806, 5.96297, 0.01176, 9.71025, 5.96297, 2.95336, 9.71025, 5.92699, 5.93024, 9.68806, 0.0, 0.0309, 9.73412, 0.0, 2.93421, 9.73412, 0.0, 5.93024, 9.70729, 1.47991, 1.48256, 7.66506, 1.47861, 4.4528, 7.65203, 1.47861, 7.40766, 7.65203, 4.44768, 1.48256, 7.66605, 4.44768, 4.43965, 7.66053, 4.44768, 7.42081, 7.66053, 7.41544, 1.48256, 7.66506, 7.41674, 4.4528, 7.65203, 7.41674, 7.40766, 7.65203, 2.96499, 0.00044, 5.60952, 2.96499, 2.96467, 5.60952, 2.97327, 5.93024, 5.60003, 5.93037, 0.00044, 5.60952, 5.93037, 2.96467, 5.60952, 5.92209, 5.93024, 5.60003, 0.0, 0.0035, 5.61348, 0.0, 2.96162, 5.61348, 0.0, 5.93024, 5.60054, 1.48256, 1.48256, 3.56431, 1.48256, 4.44768, 3.56431, 1.48256, 7.41279, 3.56431, 4.44768, 1.48256, 3.56431, 4.44768, 4.44768, 3.56431, 4.44768, 7.41279, 3.56431, 7.41279, 1.48256, 3.56431, 7.41279, 4.44768, 3.56431, 7.41279, 7.41279, 3.56431, 2.96511, 0.0, 1.46766, 2.96511, 2.96511, 1.46766, 2.96511, 5.93024, 1.46766, 5.93024, 0.0, 1.46766, 5.93024, 2.96511, 1.46766, 5.93024, 5.93024, 1.46766, 0.0, 0.0, 1.46766, 0.0, 2.96511, 1.46766, 0.0, 5.93024, 1.46766]]}, "stress": {"__ndarray__": [[6], "float64", [0.008016519423174946, 0.011075826328772255, 0.0018861466087871654, -0.0, -0.0, -0.0]]}, "unique_id": "747e33006b768797e6a1ec7ab4dd50b9", "user": "hecc"}, "24": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.895353, 0.0, 0.0, 0.0, 8.895353, 0.0, 0.0, 0.0, 33.546478]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53]}}], "ctime": 23.771454414729867, "energy": -170.49651958, "forces": {"__ndarray__": [[55, 3], "float64", [0.00115, 0.0, -0.004236, 0.000579, -0.00099, 0.001759, 0.000579, 0.00099, 0.001759, 0.0, 0.0, -0.001031, 0.0, 0.004758, 0.001575, 0.0, -0.004758, 0.001575, -0.00115, 0.0, -0.004236, -0.000579, -0.00099, 0.001759, -0.000579, 0.00099, 0.001759, 0.002069, -0.003891, -0.000677, 0.002069, 0.003891, -0.000677, -0.001721, -0.0, -0.00554, -0.002069, -0.003891, -0.000677, -0.002069, 0.003891, -0.000677, 0.001721, -0.0, -0.00554, 0.0, 0.002792, -0.001079, 0.0, -0.002792, -0.001079, 0.0, 0.0, -0.003901, 0.00278, 0.0, 0.004038, 6.4e-05, 0.001935, -0.001868, 6.4e-05, -0.001935, -0.001868, 0.0, 0.0, -0.002379, 0.0, -0.002469, -0.002436, 0.0, 0.002469, -0.002436, -0.00278, 0.0, 0.004038, -6.4e-05, 0.001935, -0.001868, -6.4e-05, -0.001935, -0.001868, -0.000917, 0.002194, 0.001688, -0.000917, -0.002194, 0.001688, -0.000446, -0.0, -0.00135, 0.000917, 0.002194, 0.001688, 0.000917, -0.002194, 0.001688, 0.000446, -0.0, -0.00135, 0.0, -0.003488, 0.00436, 0.0, 0.003488, 0.00436, 0.0, 0.0, -0.004802, 0.029008, 0.0, -0.261754, -0.02188, 0.011977, -0.264754, -0.02188, -0.011977, -0.264754, 0.0, 0.0, -0.281185, 0.0, 0.030939, -0.285918, 0.0, -0.030939, -0.285918, -0.029008, 0.0, -0.261754, 0.02188, 0.011977, -0.264754, 0.02188, -0.011977, -0.264754, 0.011889, 0.0042, 0.271918, 0.011889, -0.0042, 0.271918, 0.01403, 0.0, 0.278659, -0.011889, 0.0042, 0.271918, -0.011889, -0.0042, 0.271918, -0.01403, 0.0, 0.278659, 0.0, -0.013274, 0.263937, 0.0, 0.013274, 0.263937, 0.0, 0.0, 0.283829, 0.0, 0.0, -0.003308]]}, "free_energy": -170.54307076, "key_value_pairs": {"str_E": -170.49652, "slab_E": -165.0637, "atom_E": -1.2476334, "ads_E": -4.185186599999993, "distance": 1.06201, "Dipole_val": 0.474712, "plane_index": 100, "ads_site": "1b"}, "magmom": 4.5e-06, "mtime": 24.991217857360482, "numbers": {"__ndarray__": [[55], "int32", [79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 6]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[55, 3], "float64", [1.62084, 1.48256, 11.92101, 1.48363, 4.48485, 11.70968, 1.48363, 7.37561, 11.70968, 4.44768, 1.48256, 11.77128, 4.44768, 4.44765, 11.71021, 4.44768, 7.41282, 11.71021, 7.27451, 1.48256, 11.92101, 7.41173, 4.48485, 11.70968, 7.41173, 7.37561, 11.70968, 2.94757, 0.02211, 9.73709, 2.94757, 2.943, 9.73709, 2.97382, 5.93024, 9.69129, 5.94779, 0.02211, 9.73709, 5.94779, 2.943, 9.73709, 5.92153, 5.93024, 9.69129, 0.0, 0.02453, 9.7206, 0.0, 2.94059, 9.7206, 0.0, 5.93024, 9.68347, 1.48743, 1.48256, 7.66284, 1.48415, 4.4404, 7.66017, 1.48415, 7.42007, 7.66017, 4.44768, 1.48256, 7.6754, 4.44768, 4.43548, 7.6676, 4.44768, 7.42499, 7.6676, 7.40793, 1.48256, 7.66284, 7.41121, 4.4404, 7.66017, 7.41121, 7.42007, 7.66017, 2.96827, 0.00073, 5.60605, 2.96827, 2.96438, 5.60605, 2.96735, 5.93024, 5.61259, 5.92708, 0.00073, 5.60605, 5.92708, 2.96438, 5.60605, 5.928, 5.93024, 5.61259, 0.0, 0.00127, 5.60923, 0.0, 2.96384, 5.60923, 0.0, 5.93024, 5.61149, 1.48256, 1.48256, 3.56431, 1.48256, 4.44768, 3.56431, 1.48256, 7.41279, 3.56431, 4.44768, 1.48256, 3.56431, 4.44768, 4.44768, 3.56431, 4.44768, 7.41279, 3.56431, 7.41279, 1.48256, 3.56431, 7.41279, 4.44768, 3.56431, 7.41279, 7.41279, 3.56431, 2.96511, 0.0, 1.46766, 2.96511, 2.96511, 1.46766, 2.96511, 5.93024, 1.46766, 5.93024, 0.0, 1.46766, 5.93024, 2.96511, 1.46766, 5.93024, 5.93024, 1.46766, 0.0, 0.0, 1.46766, 0.0, 2.96511, 1.46766, 0.0, 5.93024, 1.46766, 0.0, 1.48256, 12.98302]]}, "stress": {"__ndarray__": [[6], "float64", [0.01014673400482065, 0.011109805104453562, 0.002035131431621999, -0.0, -0.0, -0.0]]}, "unique_id": "c20c4addbe1aee4aac01e992a80d1147", "user": "hecc"}, "25": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.895353, 0.0, 0.0, 0.0, 8.895353, 0.0, 0.0, 0.0, 33.546478]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53]}}], "ctime": 23.771454415858905, "energy": -170.36009953, "forces": {"__ndarray__": [[55, 3], "float64", [-0.007267, 0.0, 0.000186, 0.001395, 0.000503, 0.000227, 0.001395, -0.000503, 0.000227, 0.0, 0.0, -0.003481, 0.0, -0.000691, -0.003366, 0.0, 0.000691, -0.003366, 0.007267, 0.0, 0.000186, -0.001395, 0.000503, 0.000227, -0.001395, -0.000503, 0.000227, -0.001712, 0.001376, -0.003266, -0.001712, -0.001376, -0.003266, -0.003594, 0.0, -0.000476, 0.001712, 0.001376, -0.003266, 0.001712, -0.001376, -0.003266, 0.003594, 0.0, -0.000476, 0.0, -0.003973, 0.000334, 0.0, 0.003973, 0.000334, 0.0, 0.0, 0.002992, -0.002981, 0.0, -0.009135, 0.002356, -0.002698, -0.002055, 0.002356, 0.002698, -0.002055, 0.0, 0.0, -0.005774, 0.0, -0.002211, 0.001241, 0.0, 0.002211, 0.001241, 0.002981, 0.0, -0.009135, -0.002356, -0.002698, -0.002055, -0.002356, 0.002698, -0.002055, 0.000717, -0.002695, -0.003732, 0.000717, 0.002695, -0.003732, 0.000708, 0.0, -0.006966, -0.000717, -0.002695, -0.003732, -0.000717, 0.002695, -0.003732, -0.000708, 0.0, -0.006966, 0.0, 0.00305, -0.003633, 0.0, -0.00305, -0.003633, 0.0, 0.0, 0.002746, 0.019009, 0.0, -0.259822, -0.013854, 0.019023, -0.262342, -0.013854, -0.019023, -0.262342, 0.0, 0.0, -0.277033, 0.0, 0.031783, -0.268165, 0.0, -0.031783, -0.268165, -0.019009, 0.0, -0.259822, 0.013854, 0.019023, -0.262342, 0.013854, -0.019023, -0.262342, 0.014775, 0.010046, 0.273758, 0.014775, -0.010046, 0.273758, 0.013524, 0.0, 0.281973, -0.014775, 0.010046, 0.273758, -0.014775, -0.010046, 0.273758, -0.013524, 0.0, 0.281973, 0.0, -0.004315, 0.265782, 0.0, 0.004315, 0.265782, 0.0, 0.0, 0.284134, 0.0, 0.0, -0.00985]]}, "free_energy": -170.40786326, "key_value_pairs": {"str_E": -170.3601, "slab_E": -165.0637, "atom_E": -3.123956, "ads_E": -2.172443999999977, "distance": 1.14633, "Dipole_val": 0.930059, "plane_index": 100, "ads_site": "1b"}, "magmom": 9.93e-05, "mtime": 24.991217857806333, "numbers": {"__ndarray__": [[55], "int32", [79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 7]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[55, 3], "float64", [1.59531, 1.48256, 11.9035, 1.48483, 4.4953, 11.71006, 1.48483, 7.36517, 11.71006, 4.44768, 1.48256, 11.7424, 4.44768, 4.45684, 11.70507, 4.44768, 7.40363, 11.70507, 7.30004, 1.48256, 11.9035, 7.41052, 4.4953, 11.71006, 7.41052, 7.36517, 11.71006, 2.94149, 0.02213, 9.74439, 2.94149, 2.94299, 9.74439, 2.9743, 5.93024, 9.68222, 5.95387, 0.02213, 9.74439, 5.95387, 2.94299, 9.74439, 5.92106, 5.93024, 9.68222, 0.0, 0.02558, 9.72199, 0.0, 2.93954, 9.72199, 0.0, 5.93024, 9.67791, 1.48967, 1.48256, 7.66801, 1.48405, 4.43907, 7.66339, 1.48405, 7.4214, 7.66339, 4.44768, 1.48256, 7.67431, 4.44768, 4.42934, 7.66974, 4.44768, 7.43113, 7.66974, 7.40568, 1.48256, 7.66801, 7.41131, 4.43907, 7.66339, 7.41131, 7.4214, 7.66339, 2.96697, 0.00113, 5.60838, 2.96697, 2.96398, 5.60838, 2.96528, 5.93024, 5.61559, 5.92838, 0.00113, 5.60838, 5.92838, 2.96398, 5.60838, 5.93007, 5.93024, 5.61559, 0.0, 0.00384, 5.61188, 0.0, 2.96128, 5.61188, 0.0, 5.93024, 5.61099, 1.48256, 1.48256, 3.56431, 1.48256, 4.44768, 3.56431, 1.48256, 7.41279, 3.56431, 4.44768, 1.48256, 3.56431, 4.44768, 4.44768, 3.56431, 4.44768, 7.41279, 3.56431, 7.41279, 1.48256, 3.56431, 7.41279, 4.44768, 3.56431, 7.41279, 7.41279, 3.56431, 2.96511, 0.0, 1.46766, 2.96511, 2.96511, 1.46766, 2.96511, 5.93024, 1.46766, 5.93024, 0.0, 1.46766, 5.93024, 2.96511, 1.46766, 5.93024, 5.93024, 1.46766, 0.0, 0.0, 1.46766, 0.0, 2.96511, 1.46766, 0.0, 5.93024, 1.46766, 0.0, 1.48256, 13.04983]]}, "stress": {"__ndarray__": [[6], "float64", [0.010548618535927147, 0.011026406059513513, 0.0021933037558901324, -0.0, -0.0, -0.0]]}, "unique_id": "2f6ff6686076bb7f343df955b338ca36", "user": "hecc"}, "ids": [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25], "nextid": 26}