{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [15.573792253, 0.0, -0.391523729, 0.0, 17.123617158, 0.0, -0.391232875, 0.0, 15.301213489]]}, "ctime": 20.602624958836625, "energy": -620.27639547, "forces": {"__ndarray__": [[84, 3], "float64", [0.17389, 0.29868, 0.043017, 0.191171, 0.007783, -0.028663, 0.139675, 0.09588, -0.222409, 0.087418, 0.126248, 0.020357, -0.02575, -0.117989, -0.179675, -0.144897, -0.184419, 0.045089, 0.191171, -0.007783, -0.028663, 0.139675, -0.09588, -0.222409, 0.013269, -0.087173, 0.034125, -0.129777, -0.16933, 0.070495, 0.17389, -0.29868, 0.043017, -0.004772, 0.050447, 0.022368, 0.087418, -0.126248, 0.020357, -0.02575, 0.117989, -0.179675, -0.078454, -0.073662, 0.065768, 0.096616, -0.0, 0.098488, -0.144897, 0.184419, 0.045089, 0.129795, -0.157848, -0.048004, 0.013269, 0.087173, 0.034125, -0.004772, -0.050447, 0.022368, -0.28888, -0.0, 0.049685, -0.129777, 0.16933, 0.070495, 0.129795, 0.157848, -0.048004, -0.078454, 0.073662, 0.065768, 0.047823, 0.018062, -0.111066, 0.079394, 0.085351, 0.153241, -0.231135, 0.213171, 0.293341, -0.006398, -0.044865, -0.042344, 0.064176, 0.120975, 0.145837, 0.009465, 0.020645, -0.048134, -0.028658, 0.046233, -0.050772, 0.014052, 0.480524, 0.167646, -0.039522, 0.151695, -0.091107, 0.081793, -0.0, 0.058393, -0.223126, 0.181319, 0.082196, 0.079394, -0.085351, 0.153241, -0.122986, -0.066632, -0.066074, 0.002408, -0.205234, -0.280131, -0.231135, -0.213171, 0.293341, -0.196792, -0.0, 0.027418, -0.223126, -0.181319, 0.082196, -0.095452, -0.109877, 0.060064, 0.055498, 0.024258, 0.010152, -0.03697, 0.001417, 0.031596, 0.009465, -0.020645, -0.048134, -0.074604, 0.242999, -0.043925, -0.084582, 0.131846, -0.157429, 0.047823, -0.018062, -0.111066, 0.010232, 0.238927, 0.098959, -0.0886, -0.151345, -0.002427, 0.07009, 0.049517, 0.062283, -0.095452, 0.109877, 0.060064, 0.002408, 0.205234, -0.280131, -0.006398, 0.044865, -0.042344, 0.12231, 0.052841, -0.086699, 0.001107, -0.084874, 0.079227, -0.074604, -0.242999, -0.043925, -0.021004, 0.029355, -0.104131, -0.039522, -0.151695, -0.091107, 0.064176, -0.120975, 0.145837, 0.010232, -0.238927, 0.098959, 0.102729, 0.084599, -0.030572, 0.014052, -0.480524, 0.167646, 0.12231, -0.052841, -0.086699, 0.114355, 0.078739, -0.208336, -0.069545, -0.0, 0.301704, -0.028658, -0.046233, -0.050772, 0.092221, -0.00031, 0.036005, -0.122986, 0.066632, -0.066074, 0.001107, 0.084874, 0.079227, -0.098434, -0.04894, 0.074941, 0.055498, -0.024258, 0.010152, 0.07009, -0.049517, 0.062283, 0.07257, 0.012854, -0.065408, 0.092221, 0.00031, 0.036005, -0.084582, -0.131846, -0.157429, 0.259752, -0.0, 0.005506, -0.03697, -0.001417, 0.031596, -0.098434, 0.04894, 0.074941, 0.114355, -0.078739, -0.208336, -0.0886, 0.151345, -0.002427, -0.021004, -0.029355, -0.104131, 0.102729, -0.084599, -0.030572, 0.07257, -0.012854, -0.065408]]}, "free_energy": -620.27639779, "key_value_pairs": {"perms_num": 2}, "mtime": 25.585886929533487, "numbers": {"__ndarray__": [[84], "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, 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__": [[84, 3], "float64", [4.98743, 11.74316, 10.33434, 2.75664, 9.68725, 8.39357, 3.81132, 10.00033, 10.37653, 4.31314, 12.06055, 6.63108, 5.15835, 12.95839, 8.49567, 7.3116, 13.5032, 8.52377, 2.75664, 7.43636, 8.39357, 3.81132, 7.12329, 10.37653, 7.07925, 12.88082, 4.92671, 8.38246, 13.50159, 6.65805, 4.98743, 5.38046, 10.33434, 8.60343, 11.74845, 3.69982, 4.31314, 5.06307, 6.63108, 5.15835, 4.16522, 8.49567, 10.40466, 11.96056, 5.01268, 9.05668, 8.56181, 2.77069, 7.3116, 3.62042, 8.52377, 11.64991, 10.25495, 5.01786, 7.07925, 4.2428, 4.92671, 8.60343, 5.37516, 3.69982, 11.11111, 8.56181, 3.69869, 8.38246, 3.62203, 6.65805, 11.64991, 6.86867, 5.01786, 10.40466, 5.16306, 5.01268, 5.50731, 11.1235, 9.59441, 3.81497, 9.37802, 8.29837, 4.58675, 9.80457, 9.60301, 5.12353, 11.39607, 6.99849, 5.7, 12.02297, 8.28623, 4.47058, 10.01448, 7.12024, 7.2543, 12.44322, 8.21309, 6.1067, 11.20093, 5.84208, 6.92848, 10.87729, 10.04085, 5.27951, 8.56181, 10.06685, 4.88306, 9.27415, 6.06758, 3.81497, 7.7456, 8.29837, 7.87855, 11.59262, 9.29078, 5.86765, 9.99654, 5.2968, 4.58675, 7.31904, 9.60301, 6.45482, 8.56181, 10.7346, 4.88306, 7.84947, 6.06758, 7.31681, 9.7414, 10.74029, 7.33871, 11.97735, 5.50677, 8.08385, 12.44548, 6.81958, 4.47058, 7.10914, 7.12024, 6.82376, 9.28277, 4.50846, 9.20122, 11.15315, 9.24945, 5.50731, 6.00011, 9.59441, 8.66258, 9.28682, 10.72469, 9.35722, 11.62812, 6.83037, 8.43725, 11.15531, 4.61264, 7.31681, 7.38221, 10.74029, 5.86765, 7.12708, 5.2968, 5.12353, 5.72755, 6.99849, 8.05652, 9.75733, 4.2417, 9.60744, 9.9997, 9.97337, 6.82376, 7.84084, 4.50846, 9.91919, 11.15674, 7.96978, 6.92848, 6.24632, 10.04085, 5.7, 5.10065, 8.28623, 8.66258, 7.8368, 10.72469, 9.77143, 11.16287, 5.4457, 6.1067, 5.92269, 5.84208, 8.05652, 7.36629, 4.2417, 10.75934, 9.95803, 7.9547, 8.94933, 8.56181, 3.87715, 7.2543, 4.68039, 8.21309, 10.572, 9.26341, 9.17584, 7.87855, 5.531, 9.29078, 9.60744, 7.12392, 9.97337, 10.7045, 9.85106, 5.40359, 7.33871, 5.14626, 5.50677, 8.43725, 5.9683, 4.61264, 10.95226, 9.26184, 6.7647, 10.572, 7.86021, 9.17584, 9.20122, 5.97047, 9.24945, 10.3602, 8.56181, 4.5088, 8.08385, 4.67814, 6.81958, 10.7045, 7.27256, 5.40359, 10.75934, 7.16559, 7.9547, 9.35722, 5.49549, 6.83037, 9.91919, 5.96688, 7.96978, 9.77143, 5.96074, 5.4457, 10.95226, 7.86178, 6.7647]]}, "stress": {"__ndarray__": [[6], "float64", [0.0004453441591500223, -0.0003906248486434037, 0.0004753283689907654, -0.0, 0.0001674971389022031, -0.0]]}, "unique_id": "2fb6d6e4d9906b79b619587bc128a813", "user": "mse-gucc"}, "ids": [1], "nextid": 2}