{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [14.793691268, 0.0, 0.0, 0.0, 6.04690868, 0.031534715, 0.0, 1.735247118, 20.670903449]]}, "ctime": 20.020804902191532, "energy": -262.00185097, "forces": {"__ndarray__": [[42, 3], "float64", [0.0, 0.141944, -0.017285, 0.0, -0.064732, 0.241194, 0.0, -0.053971, -0.094462, 0.0, 0.023271, -0.331794, 0.0, 0.24334, 0.087898, 0.0, -0.016023, -0.015241, 0.0, -0.028819, -0.087725, 0.0, -0.228897, 0.055959, 0.0, 0.009433, 0.101456, 0.0, -0.060701, -0.072163, 0.0, -0.165985, 0.139029, 0.0, 0.035894, -0.094367, 0.0, 0.06049, -0.019374, 0.0, -0.054192, 0.057659, 0.0, 0.032548, -0.103111, 0.0, 0.087939, 0.01126, 0.0, 0.030261, -0.052878, 0.0, 0.097786, 0.253421, 0.0, 0.065544, -0.162294, 0.0, 0.028626, 0.001804, 0.0, 0.109972, -0.046107, 0.0, -0.122583, 0.0413, 0.0, 0.079486, -0.036262, 0.0, 0.025678, -0.006087, 0.0, -0.00402, -0.096418, 0.0, -0.013844, 0.027706, 0.0, 0.075367, 0.188793, 0.0, -0.027256, -0.14243, 0.0, 0.043492, -0.052562, 0.0, -0.0475, -0.065674, 0.0, 0.102001, -0.070222, 0.0, -0.118077, 0.056126, 0.0, -0.02924, 0.014378, 0.0, -0.028328, 0.008142, 0.0, -0.080302, 0.060179, 0.0, -0.014864, 0.019805, 0.0, 0.027939, 0.065842, 0.0, -0.008096, -0.095312, 0.0, -0.041235, -0.002865, 0.0, -0.027394, 0.205925, 0.0, -0.044601, -0.025503, 0.0, -0.040348, 0.052259]]}, "free_energy": -262.02192005, "mtime": 25.074062358845943, "numbers": {"__ndarray__": [[42], "int32", [5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[42, 3], "float64", [7.39685, 7.59857, 19.7796, 7.39685, 7.25682, 15.32089, 7.39685, 6.83217, 16.88935, 7.39685, 6.45522, 18.56661, 7.39685, 5.6903, 15.67636, 7.39685, 5.147, 17.35431, 7.39685, 4.76646, 18.92775, 7.39685, 4.23276, 20.48843, 7.39685, 4.01112, 16.03211, 7.39685, 3.58051, 17.72295, 7.39685, 2.81011, 14.91517, 7.39685, 1.9719, 18.10807, 7.39685, 1.74084, 13.70567, 7.39685, 0.76385, 6.35813, 7.39685, 0.97997, 10.83603, 7.39685, 6.1122, 3.53615, 7.39685, 6.33809, 8.00151, 7.39685, 5.33955, 0.66868, 7.39685, 6.60982, 12.51329, 7.39685, 5.64073, 5.13511, 7.39685, 5.90685, 9.64143, 7.39685, 4.93384, 2.24367, 7.39685, 5.22012, 6.78244, 7.39685, 5.32738, 11.29799, 7.39685, 4.53392, 3.92287, 7.39685, 4.63875, 8.42313, 7.39685, 3.77231, 1.05521, 7.39685, 4.94832, 12.89075, 7.39685, 3.94628, 5.57086, 7.39685, 4.20782, 10.01958, 7.39685, 3.23736, 2.70611, 7.39685, 4.39609, 14.44555, 7.39685, 3.5144, 7.16041, 7.39685, 3.7514, 11.66689, 7.39685, 2.81665, 4.28799, 7.39685, 3.05007, 8.80094, 7.39685, 2.09166, 1.39957, 7.39685, 2.36141, 5.95089, 7.39685, 1.6573, 3.10258, 7.39685, 0.88713, 0.28569, 7.39685, 2.13722, 12.04297, 7.39685, 1.45508, 9.22195]]}, "stress": {"__ndarray__": [[6], "float64", [-5.7896238651693096e-05, -0.00014808604552070617, 0.00025568966285093356, -0.0007427271029618559, -0.0, -0.0]]}, "unique_id": "a613d2bc4209ecb3368804ebc8a3270b", "user": "hecc"}, "ids": [1], "nextid": 2}