{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [19.532523253, 0.01063405, -0.121264475, 0.010677504, 19.657178826, 0.039951045, -0.12125477, 0.03990329, 19.541112495]]}, "ctime": 20.602643519971643, "energy": -597.55016435, "forces": {"__ndarray__": [[78, 3], "float64", [-0.006491, 0.013664, 0.013517, -0.034045, -6.9e-05, 0.001029, -0.037725, 0.027253, 0.012757, -0.009276, 0.016193, -0.00431, -0.019365, 0.034458, -0.006081, -0.042214, 0.012848, -0.011164, -0.019559, 0.003941, -0.002864, -0.010621, -0.00455, -0.019606, -0.013112, 0.040678, 0.00197, 0.007754, 0.013023, -0.021886, 0.018531, 0.004279, -0.002463, 0.004817, 0.009929, 0.007381, -0.00189, 0.0247, 0.010411, -0.015172, -0.000974, 0.009686, -0.026486, 0.01043, 0.009151, -0.015952, 0.012672, 0.008344, 0.002921, 0.012709, -0.030958, -0.027933, -0.003447, -0.026347, -0.015024, 0.006731, 0.002294, 0.010022, 0.025082, 0.043201, 0.041213, -0.003948, 0.021061, 0.016936, 0.035287, 0.016354, -0.007076, 0.002868, 0.002138, 0.010705, -0.026428, 0.025477, 0.01507, 0.00221, 0.000555, 0.019889, -0.004224, -0.041457, -0.003018, -0.055452, 0.010282, 0.055816, -0.027711, 0.038035, 0.02503, -0.006752, -0.030899, 0.028192, -0.09046, -0.022342, 0.044145, 0.005946, 0.017923, 0.008112, -0.023437, -0.013505, -0.018388, 0.003987, 0.023736, -0.053566, -0.017914, -0.02051, -0.036954, -0.014688, -0.055529, 0.029644, -0.004722, 0.02179, -0.0406, 0.0072, -0.03252, 0.03577, 0.002927, 0.000781, -0.002844, -0.006527, 0.033577, -0.062655, 0.056662, 0.012001, -0.005042, 0.021511, 0.000279, 0.04663, 0.001031, -0.00229, 0.019618, -0.002786, -0.003197, 0.031601, -0.016723, 0.010941, 0.045405, -0.014374, 0.021398, 0.003527, -0.001572, 0.020755, -0.008398, 0.007393, -0.00284, 0.022786, -0.032984, -0.045863, -0.004641, 0.026756, 0.022627, 0.014753, -0.023681, -0.044353, -0.016653, -0.011339, 0.028522, -0.030847, -0.013403, 0.027423, -3.4e-05, 0.00889, -0.04725, -0.011695, 0.033806, 0.036155, 0.010025, -0.018786, -0.014865, -0.047231, -0.013185, 0.041957, -0.026642, 0.061401, -0.008434, 0.011498, -0.034359, -0.013166, -0.052893, -0.005193, 0.014912, 0.01122, 0.038856, -0.027104, -0.033584, 0.031632, 0.042278, -0.004922, -0.051621, -0.012915, -0.030767, 0.034659, -0.032662, -0.007503, 0.052052, 0.01277, -0.024795, 0.011468, -0.052334, -0.007586, -0.024415, -0.030243, -0.004939, -0.011378, -0.005143, 0.010326, 0.002647, 0.024231, 0.00982, 0.021624, -0.000383, -0.021232, -0.021851, 0.035436, 0.027136, 0.001395, -0.019977, -0.012303, -0.044217, 0.00944, 0.042102, 0.007572, -0.052615, 0.043464, -5.6e-05, 0.044725, 0.010486, -0.052166, 0.012993, 0.014401, -0.076613, 0.030617, 0.031261, -0.032863, -0.030653, 0.091046, 0.046494, 0.007813]]}, "free_energy": -597.55016435, "key_value_pairs": {"perms_num": 1}, "mtime": 25.58210389540576, "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", [7.01304, 13.07365, 12.31334, 4.94043, 10.80197, 10.54212, 5.81984, 11.43987, 12.31266, 6.50527, 13.48387, 8.82615, 7.3612, 14.10659, 10.54902, 5.27944, 11.81084, 8.82315, 9.4092, 14.59074, 10.73088, 7.56163, 13.24968, 7.01794, 8.91994, 13.12974, 13.22554, 6.34227, 9.60674, 13.22093, 5.82408, 10.87421, 7.01253, 5.1006, 8.70358, 10.7229, 8.1114, 9.64664, 14.402, 5.74421, 8.75031, 7.01588, 9.41741, 11.43155, 14.40481, 9.5615, 13.97539, 7.02034, 10.48945, 14.65797, 8.90625, 5.37302, 7.65178, 8.89764, 7.60114, 12.36088, 11.7242, 6.00483, 10.60942, 10.36923, 6.67634, 11.0994, 11.72143, 7.20443, 12.66814, 9.04233, 7.86632, 13.15062, 10.37408, 6.26669, 11.38965, 9.03963, 9.39602, 13.54555, 10.3773, 8.08126, 12.58739, 7.73067, 8.98238, 12.30974, 12.49148, 7.14517, 9.79882, 12.48762, 6.61224, 10.58129, 7.72756, 6.09408, 9.03356, 10.37332, 10.00487, 12.74266, 11.48508, 7.87982, 11.195, 7.21173, 7.04464, 8.69258, 11.48154, 8.46205, 9.78658, 13.36945, 6.57157, 8.99927, 7.69609, 9.39142, 11.06017, 13.37038, 9.57527, 13.10934, 7.69772, 10.24027, 13.59602, 9.04093, 6.30673, 8.21399, 9.03665, 8.79859, 10.52191, 6.4825, 11.29761, 12.34753, 11.50503, 7.81247, 7.57975, 11.50516, 10.77051, 10.50664, 13.04256, 11.54302, 12.81212, 9.10549, 10.56546, 12.09798, 7.14005, 9.40922, 8.64246, 13.04007, 7.83656, 8.3608, 7.14257, 7.4498, 7.2115, 9.10652, 10.1945, 10.96526, 6.44857, 11.70877, 11.1833, 12.29318, 8.80027, 9.0578, 6.44685, 12.10427, 12.36004, 10.28041, 9.05016, 7.54227, 12.29227, 8.05044, 6.81078, 10.27973, 10.76648, 9.08055, 13.01202, 11.7691, 12.07083, 7.90719, 8.2269, 7.22315, 7.91028, 10.17478, 8.62027, 6.4378, 12.95926, 11.1961, 10.3039, 11.02945, 9.78815, 6.4392, 9.42044, 6.35224, 10.3024, 12.71517, 10.47471, 11.53723, 10.03318, 6.8001, 11.53698, 11.75755, 8.35601, 12.30408, 12.62259, 10.9398, 7.89595, 9.56281, 6.75433, 7.89576, 10.55651, 7.46659, 7.13763, 13.23375, 10.49501, 9.11946, 12.75528, 9.07108, 11.55224, 11.38161, 7.18983, 11.55065, 12.24356, 9.77498, 7.14003, 10.17173, 6.30646, 9.11891, 12.62508, 8.59372, 7.8952, 13.00518, 8.34186, 10.31932, 11.55829, 6.7406, 9.12386, 12.15248, 7.17541, 10.31866, 11.7967, 7.46081, 7.89403, 13.23812, 9.04036, 9.12491]]}, "stress": {"__ndarray__": [[6], "float64", [1.6883282185514214e-05, 2.312479131139747e-05, -1.2894957854074812e-05, 1.229577297799002e-06, -1.5254248303658682e-05, 3.273047385613181e-05]]}, "unique_id": "2120e27db3e3adcf318a291c2f425e58", "user": "mse-gucc"}, "ids": [1], "nextid": 2}