{"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": 23.771454422519177, "energy": -168.66177563, "forces": {"__ndarray__": [[55, 3], "float64", [-0.0, -0.0, -0.001195, 0.009679, -0.0, -0.001827, -0.003782, -0.001394, -6.3e-05, -0.003782, 0.001394, -6.3e-05, -0.0, -0.0, 0.003843, -0.0, 0.000311, -0.000696, -0.0, -0.000311, -0.000696, -0.009679, -0.0, -0.001827, 0.003782, -0.001394, -6.3e-05, 0.003782, 0.001394, -6.3e-05, -0.001534, 0.002905, 0.001926, -0.001534, -0.002905, 0.001926, -0.004846, -0.0, -0.000194, 0.001534, 0.002905, 0.001926, 0.001534, -0.002905, 0.001926, 0.004846, -0.0, -0.000194, -0.0, -0.001725, -0.00427, -0.0, 0.001725, -0.00427, -0.0, -0.0, -0.007171, -0.001419, -0.0, -0.008331, -0.00259, -0.002551, -0.005051, -0.00259, 0.002551, -0.005051, -0.0, -0.0, -0.005455, -0.0, 0.005106, -0.006491, -0.0, -0.005106, -0.006491, 0.001419, -0.0, -0.008331, 0.00259, -0.002551, -0.005051, 0.00259, 0.002551, -0.005051, 0.000667, -0.001881, -0.000417, 0.000667, 0.001881, -0.000417, 0.004178, -0.0, -0.002658, -0.000667, -0.001881, -0.000417, -0.000667, 0.001881, -0.000417, -0.004178, -0.0, -0.002658, -0.0, 0.00243, -0.004876, -0.0, -0.00243, -0.004876, -0.0, -0.0, 0.001723, 0.009233, -0.0, -0.249474, -0.026707, -0.006281, -0.261848, -0.026707, 0.006281, -0.261848, -0.0, -0.0, -0.255878, -0.0, 0.007231, -0.282891, -0.0, -0.007231, -0.282891, -0.009233, -0.0, -0.249474, 0.026707, -0.006281, -0.261848, 0.026707, 0.006281, -0.261848, 0.008702, -0.014074, 0.276139, 0.008702, 0.014074, 0.276139, 0.018977, -0.0, 0.263178, -0.008702, -0.014074, 0.276139, -0.008702, 0.014074, 0.276139, -0.018977, -0.0, 0.263178, -0.0, -0.014017, 0.268912, -0.0, 0.014017, 0.268912, -0.0, -0.0, 0.280633]]}, "free_energy": -168.70597103, "key_value_pairs": {"str_E": -168.66178, "slab_E": -165.0637, "atom_E": -0.29474202, "ads_E": -3.3033379799999816, "distance": 1.78856, "Dipole_val": -1.32735, "plane_index": 100, "ads_site": "1b"}, "magmom": -9e-07, "mtime": 25.194901842763578, "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, 1.48256, 13.60679, 1.66466, 1.48256, 11.81824, 1.49161, 4.43116, 11.75089, 1.49161, 7.42931, 11.75089, 4.44768, 1.48256, 11.76125, 4.44768, 4.44771, 11.73266, 4.44768, 7.41276, 11.73266, 7.23069, 1.48256, 11.81824, 7.40375, 4.43116, 11.75089, 7.40375, 7.42931, 11.75089, 2.96958, 8.89045, 9.69662, 2.96958, 2.97001, 9.69662, 2.96186, 5.93024, 9.72596, 5.92578, 8.89045, 9.69662, 5.92578, 2.97001, 9.69662, 5.93349, 5.93024, 9.72596, 0.0, 0.03381, 9.74817, 0.0, 2.9313, 9.74817, 0.0, 5.93024, 9.76453, 1.48112, 1.48256, 7.66874, 1.47154, 4.45479, 7.67657, 1.47154, 7.40568, 7.67657, 4.44768, 1.48256, 7.65987, 4.44768, 4.45826, 7.65648, 4.44768, 7.40221, 7.65648, 7.41424, 1.48256, 7.66874, 7.42381, 4.45479, 7.67657, 7.42381, 7.40568, 7.67657, 2.96273, 8.89454, 5.612, 2.96273, 2.96593, 5.612, 2.96459, 5.93024, 5.60417, 5.93262, 8.89454, 5.612, 5.93262, 2.96593, 5.612, 5.93076, 5.93024, 5.60417, 0.0, 8.89293, 5.61712, 0.0, 2.96754, 5.61712, 0.0, 5.93024, 5.61544, 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", [0.010210453571486793, 0.011809228617100043, 0.0021469480676121976, -0.0, -0.0, -0.0]]}, "unique_id": "7f15a1e90c4f3cfd48c9f9c159ce5be7", "user": "hecc"}, "ids": [1], "nextid": 2}