{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [17.201405489, 0.0, -0.217433735, 0.0, 18.686057224, 0.0, -0.217725548, 0.0, 17.708355221]]}, "ctime": 20.60264718338442, "energy": -596.39951632, "forces": {"__ndarray__": [[78, 3], "float64", [-0.052825, -0.032892, 0.014127, 0.051876, -0.104616, -0.058175, 0.141438, 0.00406, -0.11595, 0.010683, -0.148706, 0.066478, 0.113295, -0.014129, 0.070041, -0.052825, 0.032892, 0.014127, 0.07613, -0.012939, 0.188571, 0.073839, -0.07796, 0.095618, 0.113295, 0.014129, 0.070041, -0.138968, -0.035074, 0.025198, 0.010683, 0.148706, 0.066478, 0.051876, 0.104616, -0.058175, 0.07613, 0.012939, 0.188571, 0.141438, -0.00406, -0.11595, 0.073839, 0.07796, 0.095618, -0.051365, -0.090707, 0.107141, -0.051365, 0.090707, 0.107141, -0.138968, 0.035074, 0.025198, -0.528362, 0.346204, -0.289302, -0.206504, -0.010964, 0.339396, 0.022191, -0.346805, -0.412908, -0.039642, -0.335423, 0.171183, -0.303912, 0.048161, 0.073091, 0.08139, 0.330457, -0.189025, -0.036825, 0.11375, 0.078087, 0.174039, 0.336496, -0.05619, 0.409405, -0.072526, 0.342632, -0.078072, -0.0, 0.35327, -0.055297, 0.267477, 0.128561, -0.206504, 0.010964, 0.339396, -0.019991, -0.137398, -0.13649, 0.051416, -0.202602, 0.33436, 0.022191, 0.346805, -0.412908, -0.426311, -0.0, 0.207211, -0.055297, -0.267477, 0.128561, -0.029673, -0.18651, 0.023695, -0.671279, 0.033963, -0.499554, 0.158034, 0.12056, -0.304106, 0.08139, -0.330457, -0.189025, -0.087264, 0.085522, -0.459895, 0.085086, 0.199571, 0.129234, -0.528362, -0.346204, -0.289302, -0.074949, 0.030151, 0.365357, 0.18408, 0.162487, -0.091406, -0.177393, 0.098779, 0.246894, -0.029673, 0.18651, 0.023695, 0.051416, 0.202602, 0.33436, -0.039642, 0.335423, 0.171183, -0.198423, 0.412258, -0.327745, -0.287931, 0.510707, 0.400106, -0.087264, -0.085522, -0.459895, 0.404171, -0.05487, -0.187988, 0.409405, 0.072526, 0.342632, -0.303912, -0.048161, 0.073091, -0.074949, -0.030151, 0.365357, 0.040219, 0.14475, -0.021988, 0.174039, -0.336496, -0.05619, -0.198423, -0.412258, -0.327745, -0.046472, 0.012009, 0.11014, -0.023582, -0.0, 0.060203, -0.036825, -0.11375, 0.078087, 0.532023, 0.295322, -0.47991, -0.019991, 0.137398, -0.13649, -0.287931, -0.510707, 0.400106, 0.23673, 0.01149, 0.067269, -0.671279, -0.033963, -0.499554, -0.177393, -0.098779, 0.246894, 0.359193, -0.346657, 0.116665, 0.532023, -0.295322, -0.47991, 0.085086, -0.199571, 0.129234, 0.131647, -0.0, -0.347108, 0.158034, -0.12056, -0.304106, 0.23673, -0.01149, 0.067269, -0.046472, -0.012009, 0.11014, 0.18408, -0.162487, -0.091406, 0.404171, 0.05487, -0.187988, 0.040219, -0.14475, -0.021988, 0.359193, 0.346657, 0.116665]]}, "free_energy": -596.41803053, "key_value_pairs": {"perms_num": 2}, "mtime": 25.683170300347907, "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", [5.54585, 12.51834, 11.26653, 5.94467, 13.61813, 9.41752, 8.06663, 14.23837, 9.63828, 7.47724, 12.63709, 12.36222, 7.13039, 10.43658, 4.04917, 5.54585, 6.16771, 11.26653, 9.29653, 10.95102, 4.09396, 11.06625, 11.3063, 12.36657, 7.13039, 8.24947, 4.04917, 11.69206, 12.91162, 9.65149, 7.47724, 6.04897, 12.36222, 5.94467, 5.06792, 9.41752, 9.29653, 7.73503, 4.09396, 8.06663, 4.44769, 9.63828, 11.06625, 7.37976, 12.36657, 12.41235, 10.96937, 6.32932, 12.41235, 7.71668, 6.32932, 11.69206, 5.77444, 9.65149, 6.27255, 11.89489, 10.72457, 5.20818, 10.08367, 9.28372, 5.68064, 10.54378, 10.50518, 6.199, 11.961, 8.09894, 6.56517, 12.70751, 9.34997, 5.45032, 10.79126, 8.08146, 8.07291, 13.15436, 9.4183, 7.01111, 11.89894, 6.90067, 7.59517, 11.89951, 11.54472, 6.06246, 9.34303, 11.22188, 5.71923, 10.05317, 6.81777, 5.20818, 8.60238, 9.28372, 8.67147, 12.40374, 10.59816, 6.64094, 10.76684, 6.07246, 5.68064, 8.14228, 10.50518, 7.19683, 9.34303, 11.98596, 5.71923, 8.63289, 6.81777, 8.01761, 10.54367, 12.05059, 8.31652, 12.32394, 6.95027, 8.86805, 12.81082, 8.19822, 5.45032, 7.89479, 8.08146, 7.51991, 10.14646, 5.04119, 9.94061, 11.97673, 10.62617, 6.27255, 6.79116, 10.72457, 9.30281, 10.07691, 12.03827, 10.15518, 12.35822, 8.20774, 9.33096, 11.63957, 6.15661, 8.01761, 8.14239, 12.05059, 6.64094, 7.91922, 6.07246, 6.199, 6.72505, 8.09894, 9.03648, 10.59478, 5.11395, 10.45544, 10.87594, 11.55111, 7.51991, 8.5396, 5.04119, 10.91234, 12.13966, 9.4709, 7.59517, 6.78654, 11.54472, 6.56517, 5.97855, 9.34997, 9.30281, 8.60915, 12.03827, 10.44043, 11.63478, 6.95186, 7.01111, 6.78712, 6.90067, 9.03648, 8.09128, 5.11395, 11.50973, 10.73802, 9.40772, 9.81689, 9.34303, 5.43747, 8.07291, 5.5317, 9.4183, 11.23543, 10.03068, 10.59691, 8.67147, 6.28232, 10.59816, 10.45544, 7.81012, 11.55111, 11.49795, 10.59319, 6.83768, 8.31652, 6.36212, 6.95027, 9.33096, 7.04649, 6.15661, 11.75399, 10.05031, 8.23039, 11.23543, 8.65538, 10.59691, 9.94061, 6.70933, 10.62617, 10.93211, 9.34303, 6.17472, 8.86805, 5.87523, 8.19822, 11.49795, 8.09287, 6.83768, 11.50973, 7.94804, 9.40772, 10.15518, 6.32784, 8.20774, 10.91234, 6.54639, 9.4709, 10.44043, 7.05127, 6.95186, 11.75399, 8.63574, 8.23039]]}, "stress": {"__ndarray__": [[6], "float64", [-0.0016577385823254675, -0.000549502463442762, -0.001027421058720769, -0.0, -2.49785195217848e-05, -0.0]]}, "unique_id": "19e5541949c19dd1c4ad4adba5ed0f73", "user": "mse-gucc"}, "ids": [1], "nextid": 2}