{"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": 20.635548900881673, "energy": -657.33805267, "forces": {"__ndarray__": [[96, 3], "float64", [0.024955, -0.007015, -0.009057, 0.010087, -0.010802, 0.012342, 0.032387, 0.014582, 0.013649, 0.006023, -0.002765, -0.012864, -0.014845, -0.003005, -0.014164, 0.062006, 0.016538, 0.063397, -0.010476, 0.009788, -0.032756, 0.018068, -0.016346, 0.046082, 0.035786, -0.062984, -0.045903, 0.003167, -0.00777, -0.005934, -0.020326, 0.045455, 0.047244, 0.13012, 0.083819, 0.08882, -0.011967, -0.029321, 0.037919, -0.082186, -0.022626, -0.116994, -0.009575, 0.037347, -0.025867, 0.080256, 0.013468, -0.063311, -0.059617, 0.165123, 0.059279, 0.048441, -0.051536, -0.088433, -0.083552, -0.081096, 0.017749, -0.013847, 0.009597, 0.031971, -0.03066, 0.026942, 0.006978, -0.006894, -0.056648, -0.028482, -0.000738, -0.005478, -0.001264, -0.08465, -0.016541, 0.05625, -0.025116, -0.016869, -0.041612, -0.011858, 0.012277, -0.009374, 0.023532, -0.156363, 0.017518, -0.00955, -0.00997, 0.003454, -0.030429, -0.030332, 0.015396, -0.045211, 0.003202, -0.005713, -0.083538, -0.034652, -0.007484, 0.025243, 0.020424, -0.013699, 0.0071, -0.029094, 0.017952, 0.054571, 0.035468, 0.007242, -0.024798, 0.063764, 0.003518, -0.006571, 0.026955, -0.040138, -0.041849, -0.059363, -0.003074, 0.056511, -0.011447, 0.010222, 0.047017, 0.102268, 0.040861, 0.056604, -0.068572, 0.106271, 0.11013, 0.068647, -0.011209, 0.020735, 0.058563, -0.071593, -0.072703, 0.075529, -0.018713, 0.081706, -0.080905, -0.015226, -0.014499, 0.038673, -0.093779, -0.003726, -0.115795, -0.028376, 0.11607, 0.019254, -0.036303, -0.002315, 0.02326, 0.088766, -0.099826, 0.030999, -0.002187, 0.177071, -0.130712, 0.0254, -0.022991, -0.000281, 0.084789, -0.035717, 0.05143, -0.11835, -0.002009, -0.043535, -0.103833, 0.013263, -0.114806, 0.078167, -0.026567, -0.007163, 0.028789, -0.033173, 0.044242, -0.045498, 0.027252, -0.032175, -0.088646, 0.024704, 0.054735, -0.070018, 0.091353, -0.040974, 0.02926, 0.106302, 0.031042, 0.025533, 0.014649, -0.032542, 0.051075, 0.084226, -0.065187, 0.036548, -0.121863, 0.067227, 0.076063, 0.115619, 0.045905, -0.014071, -0.124832, 0.022989, -0.001497, 0.069817, 0.034678, -0.018027, -0.064748, -0.049101, 0.158239, 0.117297, -0.00501, 0.069585, 0.010468, -0.051569, 0.061201, -0.102462, 0.002504, -0.115956, 0.115154, 0.076498, -0.127472, 0.056088, -0.055699, -0.008334, 0.028641, 0.030105, -0.001911, -0.00288, -0.064138, 0.052791, 0.006298, -0.020583, -0.016933, -0.060474, 0.003845, -0.014225, 0.01684, -0.001285, -0.007754, -0.073874, 0.058311, 0.04378, -0.028689, 0.012363, -0.087886, -0.065117, 0.056213, 0.089903, -0.054053, 0.001915, 0.107264, -0.078084, -0.048124, -0.073412, 0.011554, -0.042327, -0.071883, -0.028059, -0.013438, -0.030608, -0.04397, 0.030811, 0.022516, 0.015426, 0.026431, -0.031426, -0.02431, 0.089991, -0.04278, -0.174814, 0.102722, -0.052671, 0.030591, 0.055835, -0.064085, 0.111106, -0.043593, 0.009816, 0.041365, 0.106094, -0.006297, -0.006301, 0.0567, -0.032855, -0.020982, -0.107135, 0.004658, -0.092164, 0.008678, 0.105355, -0.083233, -0.097427, 0.020397, -0.062915, -0.01911, 0.115927]]}, "free_energy": -657.49361458, "key_value_pairs": {"perms_num": 2}, "mtime": 25.586275329873136, "numbers": {"__ndarray__": [[96], "int32", [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 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__": [[96, 3], "float64", [6.59676, 13.4672, 9.13123, 7.44417, 14.07272, 11.02559, 9.45652, 14.93739, 10.85011, 7.90691, 13.4778, 7.28532, 6.58612, 10.2606, 13.53218, 6.08337, 11.13995, 7.37765, 5.16969, 9.24589, 10.80536, 10.1936, 14.12682, 12.74619, 6.03771, 8.33956, 12.60436, 8.41596, 10.15357, 14.6819, 5.8127, 9.00443, 7.39574, 10.50008, 14.76801, 8.97831, 5.65179, 7.76585, 9.19824, 8.69987, 11.19858, 5.37412, 12.34883, 13.69332, 12.33456, 7.51376, 6.76876, 12.61769, 11.3171, 10.81547, 14.65094, 10.81677, 13.19034, 6.37555, 9.65424, 8.25371, 14.56462, 7.38885, 7.77648, 6.46651, 12.80488, 12.01671, 13.66775, 8.80753, 8.92686, 5.30935, 12.72122, 13.35325, 7.5995, 11.49225, 10.17331, 5.39387, 9.27414, 5.17069, 10.8556, 14.21765, 11.04248, 12.29747, 10.35702, 5.88137, 12.72871, 12.52996, 7.87788, 13.59388, 14.02826, 11.63239, 7.69525, 14.16519, 8.88493, 12.39838, 13.42914, 10.01351, 6.32589, 10.32775, 5.19559, 8.96747, 14.06465, 8.39477, 7.66143, 12.46435, 5.69783, 9.16277, 13.13019, 6.45947, 11.06051, 12.57789, 6.77531, 7.25706, 8.10816, 12.21257, 11.75365, 6.70016, 10.67302, 10.52802, 7.30743, 11.1199, 11.75061, 7.42829, 12.76888, 9.32227, 8.10038, 13.25884, 10.67776, 6.85805, 11.36485, 9.38645, 9.57178, 13.85675, 10.69561, 8.3126, 12.72882, 8.02745, 9.33143, 12.2111, 12.50705, 7.36693, 10.03697, 12.78804, 6.89787, 10.71714, 8.03279, 6.26126, 9.24078, 10.64288, 10.25673, 13.29534, 12.024, 8.15431, 11.32748, 7.4972, 6.88171, 8.73568, 12.02217, 8.71803, 10.03029, 13.62869, 6.72802, 9.18242, 7.97625, 9.6703, 11.15987, 13.27463, 9.74544, 12.95734, 8.25683, 10.36017, 13.72275, 9.36681, 6.53044, 8.41315, 9.35928, 8.96268, 10.79297, 6.39014, 11.74096, 12.8487, 11.96789, 7.92125, 7.59229, 11.96235, 11.09792, 10.76649, 13.54943, 11.67925, 13.00147, 9.42971, 10.76653, 12.48906, 7.25833, 9.64144, 8.76339, 13.55856, 7.88813, 8.41963, 7.20959, 7.72944, 7.51228, 9.47244, 10.35645, 11.13526, 6.84831, 12.2011, 11.60084, 12.85012, 8.97416, 9.21679, 6.35828, 12.21071, 12.5301, 10.57599, 9.30454, 7.82041, 12.47749, 8.26893, 7.04176, 10.61242, 10.99388, 9.32481, 13.22389, 12.11871, 12.54671, 8.04921, 8.4782, 7.50636, 8.24615, 10.40389, 8.8669, 6.72811, 13.05569, 11.36925, 10.57392, 11.3102, 10.03972, 6.49945, 9.54582, 6.22398, 10.67983, 13.20944, 10.77478, 11.94267, 10.23495, 6.73138, 12.00299, 12.06714, 8.45016, 12.73674, 13.05397, 11.26084, 8.05486, 9.76555, 7.08916, 8.24273, 10.75284, 7.814, 7.49114, 13.28173, 10.68997, 9.42527, 13.20462, 9.18488, 11.94603, 11.46095, 7.49764, 11.73764, 12.70917, 10.00086, 7.15719, 10.37639, 6.23898, 9.31893, 13.07738, 8.71975, 8.03198, 13.11954, 8.56265, 10.56693, 11.91056, 6.63542, 9.30458, 12.43085, 7.23167, 10.63012, 12.13839, 7.48724, 7.97672, 13.27796, 9.25336, 9.42216]]}, "stress": {"__ndarray__": [[6], "float64", [0.0005607184553419743, 1.5354112449672816e-06, 0.00016398941077345672, -0.00015186840005099146, -0.00010144948933210648, -0.00017229061791088147]]}, "unique_id": "9482ddec54ed802f1b3551a659059336", "user": "mse-gucc"}, "ids": [1], "nextid": 2}