{"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": 20.636160953892883, "energy": -620.36851189, "forces": {"__ndarray__": [[84, 3], "float64", [0.002957, 0.000994, -0.002623, -0.00942, 0.003053, -0.001875, -0.0047, 0.006044, 0.009138, 0.00404, 0.001018, 0.000572, -0.001391, -0.00869, -0.004739, 0.013747, 0.000196, 0.007677, 0.000971, -0.001215, -0.002475, 0.001131, -1e-06, 0.001854, -0.005993, -1.5e-05, -0.008105, 0.001535, 0.005752, 0.00643, -0.003733, -0.005893, 0.002117, -0.002393, -0.001681, 0.002674, 0.0034, 0.004516, -0.006564, 0.005495, -0.006859, -0.010899, 0.010946, -0.003136, 0.004269, 0.00495, 0.005233, -0.001685, 0.00118, 0.002078, -0.005436, 0.002014, 0.004392, 0.001711, -0.005195, -0.006628, 0.007921, -0.007642, -0.009291, 0.00212, -0.000955, -0.001396, -0.005445, 0.000574, 0.004042, 0.003394, -0.008, 0.001945, -0.002117, -0.004976, 0.003326, 0.002431, -0.002181, 0.010601, 0.004, 0.00612, 0.005205, 0.005936, -0.001092, 0.001601, -0.009511, -0.006062, -0.018096, 0.000353, 0.000732, -0.005596, 0.006457, -0.00255, 0.011064, -0.007037, 0.004807, -0.008976, 0.006422, -0.007768, -0.018831, -0.001475, 0.010691, -0.006991, -0.002316, -0.009007, 0.00339, 0.006101, 0.00722, 0.004515, 0.002557, -0.011476, -0.005701, 0.00263, -0.013215, 0.001851, 0.002322, -0.00967, 0.002057, 2.1e-05, -0.006415, -0.006531, 0.005885, 0.012263, 0.010446, 0.008718, 0.011236, 0.009107, 0.00947, -0.002686, 0.009209, -0.018938, 0.015861, -0.003499, -0.001371, 0.013446, -0.008461, -0.005049, -0.008892, 0.007368, -0.007721, 0.001241, 0.014317, 0.006459, -0.000941, 0.000572, -0.004027, 0.005817, 0.003639, -0.010289, -0.011833, 0.015022, 0.004139, 0.002067, 0.011318, -0.007736, 4.9e-05, 0.011187, 0.000495, 0.003322, -0.009648, 0.002175, -0.01169, 0.007663, -0.004043, 0.005696, -0.005612, -0.005716, -0.007263, -0.00418, 0.000626, 0.003637, 0.007143, 0.000556, -0.001513, -0.00428, -0.008488, -0.003242, 0.004095, -0.005217, 0.003217, -0.001839, -0.003734, 0.003293, 0.002655, 0.011076, -0.000772, -0.022998, 0.003872, -0.011516, 0.00909, 0.006803, 0.000438, -0.014661, 0.013062, -0.004134, 0.005566, -0.015327, 0.009903, 0.003829, 0.006915, 0.005034, 0.001067, -0.006822, 0.002337, -0.000717, 0.012662, 0.016146, -0.004822, -0.001925, -0.010341, -0.00435, -0.002026, 0.004589, 0.006546, -0.010208, -0.009667, -0.007748, 0.009812, 0.00382, 0.004186, -0.00585, 0.003995, -0.003022, 0.015512, -0.001487, 0.00983, -0.014377, -0.012674, -0.002349, -0.001979, 0.007046, 0.001504, 0.001831, 0.008932, 0.003181, 0.00483, 0.006341, -0.002316, -0.004148, -0.003691, -0.004249, 0.000427, 0.000258, 0.004698, 0.008325, -0.003656, -0.002968, -0.002699, 0.00118, -0.004455, 0.00291, -0.005934, -0.00273, -0.005213, 0.002093, -0.015683, -0.000457]]}, "free_energy": -620.36851189, "key_value_pairs": {"perms_num": 6}, "mtime": 25.586704506828045, "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", [7.38843, 13.31817, 12.46817, 5.11016, 10.97511, 10.82619, 6.02605, 11.64031, 12.65728, 5.6752, 12.07354, 9.04201, 6.65051, 9.80095, 13.66935, 5.25866, 8.7909, 10.8867, 10.16363, 14.22035, 12.46889, 7.20986, 12.0736, 6.56087, 8.55122, 10.97355, 5.25736, 12.25302, 13.66344, 12.65827, 12.2807, 14.22012, 9.04164, 11.03825, 13.31723, 6.56088, 10.59859, 11.63981, 5.25766, 12.82694, 11.8071, 13.67102, 8.67181, 8.78925, 5.36333, 13.38455, 13.66344, 10.82559, 8.98817, 6.80367, 13.58821, 7.5976, 5.79207, 10.80945, 14.54675, 11.80759, 10.88617, 11.78452, 9.80087, 5.36176, 12.6967, 8.00863, 13.58825, 9.64855, 5.79027, 7.49048, 14.41643, 8.00731, 10.80843, 12.75773, 6.80159, 7.4903, 7.88227, 12.44467, 11.99886, 6.17601, 10.75348, 10.69393, 6.86015, 11.24992, 12.0619, 7.76005, 12.39111, 9.44552, 8.34428, 12.81438, 10.61315, 6.55963, 11.48441, 9.35474, 9.68644, 13.25172, 10.61315, 8.50224, 12.39046, 8.24528, 9.26299, 12.27052, 12.63097, 7.34486, 9.94843, 12.82042, 7.03, 10.64725, 8.16442, 6.27779, 9.17373, 10.68688, 10.27856, 13.22385, 11.99895, 7.88461, 11.48378, 7.2119, 7.19106, 8.79778, 11.84088, 8.76309, 9.96875, 13.30091, 7.10369, 9.30806, 8.20985, 9.62836, 11.14353, 13.26171, 9.80726, 12.8143, 8.24543, 10.40761, 13.25181, 9.44535, 6.83036, 8.56445, 9.4352, 8.91043, 10.75139, 6.26938, 11.80784, 12.85762, 12.06226, 7.96232, 7.70011, 11.85419, 11.01903, 10.70202, 13.30033, 11.91135, 13.22351, 9.35422, 10.83925, 12.44352, 7.21224, 9.59001, 8.88181, 13.29926, 8.07791, 8.56351, 7.41843, 7.64327, 7.46707, 9.40887, 10.43873, 11.24867, 6.26968, 12.17939, 11.519, 12.82101, 8.94984, 9.17191, 6.36372, 12.65232, 12.85754, 10.6945, 9.17188, 7.53846, 12.77966, 8.1059, 6.76342, 10.65059, 10.98882, 9.3369, 13.29842, 12.02277, 12.26962, 8.16404, 8.41761, 7.46667, 8.15746, 10.39086, 8.79544, 6.66311, 13.49713, 11.51923, 10.68651, 11.33519, 9.9469, 6.36227, 9.62456, 6.62202, 10.58607, 12.97947, 10.67796, 11.84104, 10.22432, 7.05754, 11.784, 12.11643, 8.49443, 12.7792, 12.74987, 11.14274, 8.20926, 9.7346, 6.76186, 8.01555, 10.74712, 7.69781, 7.34723, 13.40726, 10.70162, 9.43526, 13.00019, 9.33643, 11.85336, 11.54793, 7.48685, 11.78365, 12.39879, 9.96769, 7.41701, 10.35644, 6.62164, 9.40236, 12.76798, 8.88066, 8.15737, 13.43395, 8.49395, 10.64959, 11.69637, 7.05646, 9.40161, 12.28821, 7.48684, 10.58547, 12.11651, 7.53658, 8.01555, 13.39348, 9.33609, 9.4086]]}, "stress": {"__ndarray__": [[6], "float64", [0.0001011436553849382, 0.00010432682503913866, 0.00010101882520242054, 2.117119895499601e-05, -3.432830019235792e-06, 1.5104452084637487e-05]]}, "unique_id": "f6ebf7d18c9adc62af62d3d914462365", "user": "mse-gucc"}, "ids": [1], "nextid": 2}