{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [15.108002167, -0.829309374, -0.055824643, -0.830442566, 16.097847843, -0.529783935, -0.05496263, -0.529189688, 15.740576912]]}, "ctime": 20.602648009643293, "energy": -595.49265168, "forces": {"__ndarray__": [[78, 3], "float64", [0.146755, 0.043945, 0.000687, -0.035455, -0.086375, -0.154829, -0.114301, 0.30302, 0.001565, -0.26902, 0.151604, 0.204578, -0.051548, -0.265419, -0.048317, 0.04132, -0.06123, 0.340946, 0.013313, 0.220535, 0.27548, -0.165818, -0.251835, 0.093361, 0.211496, 0.049141, -0.029261, -0.078434, 0.063193, 0.091748, -0.184974, 0.032962, -0.005563, 0.403954, 0.409491, -0.229736, 0.061913, 0.533341, -0.033463, -0.056034, -0.040411, 0.077023, 0.094883, 0.006341, -0.026468, 0.240305, 0.028735, -0.051973, -0.018498, 0.07392, -0.246797, -0.053903, 0.486258, 0.19115, -0.011316, -0.090336, 0.143656, -0.040417, -0.030698, -0.320696, 0.449089, -0.273549, -0.211799, -0.208268, 0.088006, -0.012833, -0.05696, 0.143559, 0.290719, -0.400612, 0.15552, -0.224912, -0.339828, 0.151774, 0.381749, -0.00264, -0.198667, -0.023648, 0.260941, 0.175502, 0.093428, -0.045752, 0.116206, 0.079858, -0.249334, 0.121244, 0.05025, -0.397213, -0.130476, -0.162948, -0.135044, 0.132416, 0.204303, -0.01087, -0.331858, -0.075567, 0.01414, -0.10278, 0.223173, -0.011549, 0.070199, 0.376112, 0.325086, 0.051212, -0.002261, -0.066798, 0.121758, 0.039805, -0.180861, -0.206482, -0.059818, -0.245481, 0.152625, 0.125116, 0.333489, -0.014419, -0.127871, -0.027665, -0.188319, 0.182084, -0.276931, 0.112438, 0.123166, 0.179188, 0.34966, -0.216402, -0.154177, -0.099061, 0.05005, 0.053593, 0.122242, -0.380896, 0.036539, 0.072043, -0.320295, 0.095045, -0.20793, 0.16187, -0.281861, -0.028286, 0.081973, 0.074066, -0.256472, 0.051424, 0.216796, -0.357171, -0.038776, 0.256939, -0.102915, -0.112439, -0.050513, -0.016693, 0.19992, 0.029992, 0.270354, 0.070535, -0.097265, 0.034816, -0.184584, 0.102939, 0.119333, -0.085337, -0.137472, -0.231305, -0.164325, 0.297137, 0.231015, -0.455508, -0.346142, -0.262091, -0.192057, -0.004387, -0.141226, -0.050368, 0.110209, -0.021515, -0.108848, -0.114278, -0.172716, 0.084826, -0.021378, -0.179593, 0.253138, 1.023213, -0.010858, 0.307201, -0.078488, -0.101133, 0.181844, -0.136255, -0.212664, -0.024046, -0.015053, 0.043492, -0.001053, 0.006528, -0.018382, -0.323368, 0.091142, -0.071767, -0.194874, 0.048187, -0.229001, -0.053071, -0.042325, -0.195904, 0.31094, -0.21578, -0.038903, -0.198563, 0.040277, 0.227241, 0.181244, -0.116355, 0.099375, 0.122578, 0.523329, 0.094028, -0.271954, 0.095966, -0.139427, -0.213365, -0.467686, -0.051225, 0.208081, -0.181992, -0.152845, -0.061952, 0.019466, -0.022791, -0.034707, 0.299697, -0.063817, -0.120033]]}, "free_energy": -595.57116363, "key_value_pairs": {"perms_num": 1}, "mtime": 25.586838172744766, "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", [10.12719, 11.15728, 8.14686, 6.78016, 5.80573, 12.19118, 8.4268, 8.42686, 12.19472, 3.78991, 10.77537, 6.57245, 9.88816, 9.64771, 10.9388, 5.66709, 6.12695, 2.92827, 5.46323, 7.54731, 12.2375, 11.52574, 9.35687, 8.18233, 3.60291, 7.54807, 11.16149, 6.81488, 3.01681, 5.17823, 2.28534, 6.38549, 8.38221, 7.988, 10.31642, 3.8214, 11.13206, 6.55504, 10.19929, 7.5187, 12.16283, 6.55777, 11.57669, 5.45672, 8.28781, 11.01025, 5.8689, 5.10285, 3.24835, 5.56161, 10.26502, 9.79017, 3.96988, 5.05255, 5.09929, 9.58477, 9.25698, 3.68049, 8.00203, 8.15764, 4.23514, 8.50637, 9.35863, 4.53735, 10.00247, 6.80577, 5.34585, 10.28226, 8.01872, 3.90654, 8.62267, 6.94056, 6.64742, 10.73548, 7.96811, 5.4559, 9.83389, 5.61462, 6.34308, 9.58601, 9.99682, 4.39461, 7.40993, 10.40095, 4.13319, 7.89083, 5.73951, 3.37241, 6.52284, 8.26982, 7.32363, 10.30325, 9.16497, 5.07178, 8.60559, 4.91844, 4.01691, 6.06332, 9.64647, 5.77425, 7.46278, 11.19268, 4.10169, 6.47187, 5.80106, 6.70537, 8.60289, 10.84521, 6.69964, 10.35099, 5.5542, 7.38653, 11.0715, 6.71636, 3.84611, 5.8193, 7.02049, 6.01981, 7.90279, 4.15847, 8.64253, 10.02533, 9.22146, 5.16992, 5.11717, 9.48146, 8.17085, 8.28853, 11.12783, 8.71094, 10.33064, 6.78377, 7.74087, 9.69231, 4.68698, 6.7488, 6.2297, 11.16365, 5.14258, 5.7379, 5.04337, 4.78024, 4.74117, 7.06976, 7.3412, 8.34834, 4.16206, 9.21632, 9.07351, 10.24659, 5.98349, 6.37672, 3.96905, 9.53721, 10.22946, 8.0255, 6.37143, 5.19582, 10.15917, 5.39606, 4.37034, 8.25348, 8.13464, 6.81313, 10.84668, 8.87771, 9.56735, 5.6799, 5.55601, 4.69431, 5.81858, 7.45158, 6.00972, 4.23761, 10.47142, 8.98301, 8.08735, 8.23553, 7.24299, 4.19442, 6.80828, 3.98476, 8.20902, 9.96913, 8.21392, 9.27366, 7.39346, 4.50436, 9.38734, 9.04664, 6.15926, 10.10354, 9.73721, 8.44127, 5.66016, 6.88416, 4.00394, 5.68464, 7.85196, 4.94074, 4.96966, 10.34949, 8.06692, 6.90564, 10.29237, 6.78079, 9.49606, 8.71182, 4.95419, 9.36893, 9.44583, 7.29908, 4.90193, 7.56023, 3.90203, 7.04089, 10.05797, 6.10354, 5.6047, 10.57884, 5.9234, 8.21035, 8.89821, 4.36304, 7.01035, 9.47592, 4.87688, 8.1824, 9.24084, 4.78565, 5.59046, 10.41452, 6.70953, 6.96372]]}, "stress": {"__ndarray__": [[6], "float64", [-0.002199464125397379, -0.0007885834705097203, -0.0007185225305716806, -0.0005418378902361774, 0.00022091821551063794, -0.000297900989069282]]}, "unique_id": "dde54fbf75b6baa125866061c3ae42cf", "user": "mse-gucc"}, "ids": [1], "nextid": 2}