{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [20.0, 0.0, 0.0, 0.0, 20.0, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 20.6026472377566, "energy": -594.41813742, "forces": {"__ndarray__": [[78, 3], "float64", [-0.002782, -0.00567, -0.000671, 0.000539, -0.00142, -0.006456, -0.004908, 0.000574, -0.000387, 0.000693, 0.0, -0.000483, 0.004908, 0.000574, 0.000387, 0.001313, 0.003379, 0.003351, -0.002782, 0.00567, -0.000671, -0.001313, 0.003379, -0.003351, -0.000539, -0.00142, 0.006456, 0.001313, -0.003379, 0.003351, 0.000539, 0.00142, -0.006456, -0.001313, -0.003379, -0.003351, 0.002782, -0.00567, 0.000671, -0.000693, 0.0, 0.000483, -0.004908, -0.000574, -0.000387, 0.004908, -0.000574, 0.000387, -0.000539, 0.00142, 0.006456, 0.002782, 0.00567, 0.000671, 0.000151, 0.001424, 0.000539, 0.000868, -0.001658, 0.003078, 2.2e-05, 0.002232, -0.004149, 0.000562, -0.000592, 0.002436, -0.00042, 0.001007, -0.005104, 0.001554, 0.000163, -0.0054, 0.002386, -0.000639, -0.003729, 0.001966, 0.003198, 0.001517, -0.000559, -0.004905, 0.001154, 0.00392, 0.0, -0.001998, 0.001799, 0.005605, -0.004676, 0.000868, 0.001658, 0.003078, -0.002642, 0.004893, 0.001292, -0.003513, -0.004717, 0.005081, 2.2e-05, -0.002232, -0.004149, -0.005708, 0.0, 0.000358, 0.001799, -0.005605, -0.004676, -0.00128, -0.0016, -0.002774, 0.002642, 0.004893, -0.001292, -0.002386, -0.000639, 0.003729, 0.001554, -0.000163, -0.0054, 0.002051, 0.004678, 0.000738, -0.001966, 0.003198, -0.001517, 0.000151, -0.001424, 0.000539, -0.002051, 0.004678, -0.000738, 0.00042, 0.001007, 0.005104, 0.000559, -0.004905, -0.001154, -0.00128, 0.0016, -0.002774, -0.003513, 0.004717, 0.005081, 0.000562, 0.000592, 0.002436, 0.00128, -0.0016, 0.002774, 0.003513, -0.004717, -0.005081, 0.002051, -0.004678, 0.000738, -0.000562, -0.000592, -0.002436, -0.000559, 0.004905, 0.001154, -0.00042, -0.001007, -0.005104, -0.002051, -0.004678, -0.000738, -0.000151, 0.001424, -0.000539, 0.001966, -0.003198, 0.001517, 0.00128, 0.0016, 0.002774, -0.001554, 0.000163, 0.0054, 0.005708, 0.0, -0.000358, 0.002386, 0.000639, -0.003729, -0.001799, 0.005605, 0.004676, -0.002642, -0.004893, 0.001292, 0.003513, 0.004717, -0.005081, -2.2e-05, 0.002232, 0.004149, 0.002642, -0.004893, -0.001292, 0.000559, 0.004905, -0.001154, -0.000868, -0.001658, -0.003078, -0.001799, -0.005605, 0.004676, -0.001966, -0.003198, -0.001517, -0.00392, 0.0, 0.001998, -0.002386, 0.000639, 0.003729, -2.2e-05, -0.002232, 0.004149, -0.001554, -0.000163, 0.0054, 0.00042, -0.001007, 0.005104, -0.000562, 0.000592, -0.002436, -0.000151, -0.001424, -0.000539, -0.000868, 0.001658, -0.003078]]}, "free_energy": -594.57901173, "key_value_pairs": {"perms_num": 4}, "mtime": 25.157938579665817, "numbers": {"__ndarray__": [[78], "int32", [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[78, 3], "float64", [7.284, 13.16044, 12.66679, 7.65235, 14.29041, 10.74557, 10.32288, 14.17466, 12.5156, 8.31847, 10.0, 14.58725, 9.67712, 14.17466, 7.4844, 8.68139, 11.13003, 5.3661, 7.284, 6.83956, 12.66679, 11.31861, 11.13003, 14.6339, 12.34765, 14.29041, 9.25443, 8.68139, 8.86997, 5.3661, 7.65235, 5.70959, 10.74557, 11.31861, 8.86997, 14.6339, 12.716, 13.16044, 7.33321, 11.68153, 10.0, 5.41275, 10.32288, 5.82534, 12.5156, 9.67712, 5.82534, 7.4844, 12.34765, 5.70959, 9.25443, 12.716, 6.83956, 7.33321, 7.86617, 12.49619, 12.00381, 6.62375, 10.74021, 10.6109, 7.19301, 11.16631, 11.83325, 7.65821, 12.59955, 9.39563, 8.12792, 13.29955, 10.63757, 6.85121, 11.43949, 9.42184, 9.64497, 13.4515, 10.56915, 8.40802, 12.55716, 8.19097, 9.25885, 12.268, 12.58409, 7.57465, 10.0, 12.54395, 7.09325, 10.69845, 8.16249, 6.62375, 9.25979, 10.6109, 10.26109, 13.22439, 11.94556, 8.03996, 11.43285, 7.40987, 7.19301, 8.83369, 11.83325, 8.68842, 10.0, 13.5408, 7.09325, 9.30155, 8.16249, 9.61599, 11.1846, 13.29027, 9.73891, 13.22439, 8.05444, 10.35503, 13.4515, 9.43085, 6.85121, 8.56051, 9.42184, 8.94163, 10.80351, 6.38848, 11.59198, 12.55716, 11.80903, 7.86617, 7.50381, 12.00381, 11.05837, 10.80351, 13.61152, 11.87208, 13.29955, 9.36243, 10.74115, 12.268, 7.41591, 9.61599, 8.8154, 13.29027, 8.03996, 8.56715, 7.40987, 7.65821, 7.40045, 9.39563, 10.38401, 11.1846, 6.70973, 11.96004, 11.43285, 12.59013, 8.94163, 9.19649, 6.38848, 12.34179, 12.59955, 10.60437, 9.25885, 7.732, 12.58409, 8.12792, 6.70045, 10.63757, 11.05837, 9.19649, 13.61152, 12.13383, 12.49619, 7.99619, 8.40802, 7.44284, 8.19097, 10.38401, 8.8154, 6.70973, 13.14879, 11.43949, 10.57816, 11.31158, 10.0, 6.4592, 9.64497, 6.5485, 10.56915, 12.90675, 10.69845, 11.83751, 10.26109, 6.77561, 11.94556, 11.96004, 8.56715, 12.59013, 12.80699, 11.16631, 8.16675, 9.73891, 6.77561, 8.05444, 10.74115, 7.732, 7.41591, 13.37625, 10.74021, 9.3891, 12.90675, 9.30155, 11.83751, 11.59198, 7.44284, 11.80903, 12.42535, 10.0, 7.45605, 10.35503, 6.5485, 9.43085, 12.80699, 8.83369, 8.16675, 13.14879, 8.56051, 10.57816, 11.87208, 6.70045, 9.36243, 12.34179, 7.40045, 10.60437, 12.13383, 7.50381, 7.99619, 13.37625, 9.25979, 9.3891]]}, "stress": {"__ndarray__": [[6], "float64", [6.079854039522881e-05, 7.097220027041853e-05, 9.69680857797223e-05, -0.0, -3.957116785809985e-06, -0.0]]}, "unique_id": "4c1ec0e3284517e21cd3c30bf2e83507", "user": "mse-gucc"}, "ids": [1], "nextid": 2}