{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [-0.002046286, 3.630612005, 3.630294171, 3.62940805, 0.001486991, 3.62676132, 3.629590362, 3.627260842, 0.001303822]]}, "ctime": 20.452077685226154, "energy": -134.47419302, "forces": {"__ndarray__": [[16, 3], "float64", [0.004577, -0.004099, 7.5e-05, -0.002108, 0.001726, 0.003593, 0.004797, -0.000647, -0.008237, -0.001232, 0.001717, 0.005573, -0.001657, -0.000511, 0.002789, -0.003354, 0.004235, -0.001618, -0.002352, 0.003037, 0.001705, 0.001014, 0.005065, 0.003972, 4.3e-05, -0.003241, -0.00034, -0.002577, -0.00178, -0.002104, -0.001532, -0.002201, 0.000484, -0.000999, 0.001433, 3.8e-05, -0.002247, -0.000695, 0.002095, 0.001746, -0.000154, 0.00169, 0.00472, -0.002925, -0.001266, 0.001162, -0.000959, -0.008449]]}, "free_energy": -134.47419403, "key_value_pairs": {"gap": 0.8798929999999991, "C_rate": 0.5, "mean_energy": 0.5050191862500002}, "mtime": 25.588043108669584, "numbers": {"__ndarray__": [[16], "int32", [5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[16, 3], "float64", [7.21576, 3.6595, 3.6517, 5.42571, 1.84614, 3.63024, 5.42154, 3.64, 1.86007, 3.62718, 1.82877, 1.83215, 3.63925, 5.40148, 1.79385, 5.47425, 3.62961, 5.40386, 5.47402, 5.37586, 3.60897, 3.67551, 3.61788, 3.58935, 2.70632, 0.93551, 2.73068, 4.51374, 2.73516, 2.73776, 2.73353, 4.51278, 2.7216, 4.53954, 4.52416, 4.52202, 0.88612, 0.93587, 0.93124, 2.70136, 2.73581, 0.9321, 0.92384, 2.71324, 2.70618, 2.73367, 2.71853, 4.52551]]}, "stress": {"__ndarray__": [[6], "float64", [0.00018695192284758124, 3.679369629708181e-05, 6.992986824639602e-05, 5.098688804934034e-05, 6.217167240292313e-05, 0.00010370267412655034]]}, "unique_id": "fd80952bd8c14eee2cf593799bdec800", "user": "mse-gucc"}, "ids": [1], "nextid": 2}