{"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": 23.771454444329216, "energy": -165.09173061, "forces": {"__ndarray__": [[55, 3], "float64", [-0.0, -0.0, -0.001648, -0.0, -0.0, -0.003751, -0.0, 0.000341, -0.003888, -0.0, -0.000341, -0.003888, 0.000341, -0.0, -0.003888, 0.001197, 0.001197, -0.001761, 0.001197, -0.001197, -0.001761, -0.000341, -0.0, -0.003888, -0.001197, 0.001197, -0.001761, -0.001197, -0.001197, -0.001761, 0.001722, -0.001722, -0.003325, 0.001722, 0.001722, -0.003325, 0.004206, 0.0, -0.002033, 0.0, -0.004206, -0.002033, 0.0, 0.004206, -0.002033, -0.0, -0.0, -7.6e-05, -0.001722, -0.001722, -0.003325, -0.001722, 0.001722, -0.003325, -0.004206, 0.0, -0.002033, -0.0, -0.0, 0.001077, -0.0, -0.000894, 0.000787, -0.0, 0.000894, 0.000787, -0.000894, -0.0, 0.000787, -0.000632, -0.000632, 0.000806, -0.000632, 0.000632, 0.000806, 0.000894, -0.0, 0.000787, 0.000632, -0.000632, 0.000806, 0.000632, 0.000632, 0.000806, -0.000361, 0.000361, 0.001672, -0.000361, -0.000361, 0.001672, -0.001037, 0.0, -0.000891, -0.0, 0.001037, -0.000891, 0.0, -0.001037, -0.000891, -0.0, 0.0, -0.003621, 0.000361, 0.000361, 0.001672, 0.000361, -0.000361, 0.001672, 0.001037, -0.0, -0.000891, -0.0, -0.0, -0.267831, -0.0, 0.000829, -0.267248, -0.0, -0.000829, -0.267248, 0.000829, -0.0, -0.267248, 0.001348, 0.001348, -0.267003, 0.001348, -0.001348, -0.267003, -0.000829, -0.0, -0.267248, -0.001348, 0.001348, -0.267003, -0.001348, -0.001348, -0.267003, 5.5e-05, -5.5e-05, 0.271808, 5.5e-05, 5.5e-05, 0.271808, 4.8e-05, -0.0, 0.27208, 0.0, -4.8e-05, 0.27208, 0.0, 4.8e-05, 0.27208, -0.0, -0.0, 0.271829, -5.5e-05, -5.5e-05, 0.271808, -5.5e-05, 5.5e-05, 0.271808, -4.8e-05, -0.0, 0.27208]]}, "free_energy": -165.25446928, "key_value_pairs": {"str_E": -165.09173, "slab_E": -165.0637, "atom_E": -0.025496589, "ads_E": -0.0025334110000011095, "distance": 3.73221, "Dipole_val": -0.102232, "plane_index": 100, "ads_site": "0t"}, "magmom": 8e-07, "mtime": 24.872781884033408, "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", [1.48256, 1.48256, 15.45711, 1.48256, 1.48256, 11.71946, 1.48256, 4.44856, 11.7249, 1.48256, 7.41191, 11.7249, 4.44856, 1.48256, 11.7249, 4.44747, 4.44747, 11.72442, 4.44747, 7.413, 11.72442, 7.41191, 1.48256, 11.7249, 7.413, 4.44747, 11.72442, 7.413, 7.413, 11.72442, 2.96522, 8.89525, 9.71093, 2.96522, 2.96522, 9.71093, 2.96453, 5.93024, 9.71085, 5.93024, 0.00059, 9.71085, 5.93024, 2.96453, 9.71085, 5.93024, 5.93024, 9.71125, 8.89525, 8.89525, 9.71093, 8.89525, 2.96522, 9.71093, 0.00059, 5.93024, 9.71085, 1.48256, 1.48256, 7.66025, 1.48256, 4.44762, 7.66056, 1.48256, 7.41285, 7.66056, 4.44762, 1.48256, 7.66056, 4.4476, 4.4476, 7.66144, 4.4476, 7.41287, 7.66144, 7.41285, 1.48256, 7.66056, 7.41287, 4.4476, 7.66144, 7.41287, 7.41287, 7.66144, 2.96529, 8.89518, 5.60898, 2.96529, 2.96529, 5.60898, 2.96542, 5.93024, 5.60949, 5.93024, 8.89505, 5.60949, 5.93024, 2.96542, 5.60949, 5.93024, 5.93024, 5.6106, 8.89518, 8.89518, 5.60898, 8.89518, 2.96529, 5.60898, 8.89505, 5.93024, 5.60949, 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", [0.010804713896871265, 0.010804713896871265, 0.0020180796286900855, -0.0, -0.0, 0.0]]}, "unique_id": "5d85ce34b25b7317ff2eb89e0841dbf4", "user": "hecc"}, "ids": [1], "nextid": 2}