{"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": 20.636165450904357, "energy": -607.41360731, "forces": {"__ndarray__": [[84, 3], "float64", [0.001902, -0.020075, -0.002217, 0.010674, 0.002607, -0.012869, 0.012957, 0.002508, 0.008132, 0.005344, -0.002509, -0.001478, 0.006658, -0.00423, 4.2e-05, 0.008356, 0.000435, -0.001201, 0.010599, -0.010379, 0.006074, 0.003224, -0.001612, -0.008144, 0.012177, -0.007312, 0.000501, 0.009454, 0.002488, 0.001954, 0.000812, -0.002629, 0.005803, 0.001564, -0.009099, -0.005636, -0.012504, 0.008457, -0.008248, -0.006172, 0.011732, 0.007071, -0.002572, 0.008155, -0.001993, 0.00352, 0.003963, 0.005957, -0.006423, -0.006218, 0.001211, -0.011935, 0.004817, 0.003822, -0.003706, -9.1e-05, 0.004818, 0.005239, 0.002377, -2e-05, -0.007702, 0.003676, 0.000228, -0.020605, -0.003544, 0.004918, -0.006078, 0.013287, -0.006939, -0.005337, 0.016099, 0.013326, 0.011971, 0.013439, 0.003113, -0.003326, -0.004802, -0.001164, 0.017736, 0.003076, 0.010951, 0.012474, -0.004924, -0.006826, -0.009175, -0.005134, -0.006182, 0.001499, -0.014037, 0.013058, -3.3e-05, -0.010901, -0.031304, -0.003914, 0.000855, 0.004993, -0.008562, -0.001874, -0.001545, 0.011814, 0.022607, -0.006925, -0.002626, -0.018058, 0.023506, -0.000981, 0.018144, 0.012283, 0.001795, -0.01531, 0.004716, 0.014553, 0.00043, 0.011266, 0.003378, -0.000247, -0.015222, -0.007005, 0.002185, -0.003087, -0.002713, 0.002224, -0.007846, 0.00064, -0.009009, -0.017925, 0.007243, -0.021758, 0.000599, 0.001076, 0.009558, 0.0019, 0.019721, -0.010534, -0.012165, -0.00425, 0.003451, -0.000943, -0.005709, 0.002494, -0.000165, 0.000698, 0.000809, -0.005009, -0.011026, 0.014697, 0.003255, 0.006151, 0.026523, 0.01002, -0.019325, 0.005814, -0.008215, -0.018511, -0.00982, 0.008188, -0.01711, 0.009595, -0.013015, -0.000127, 0.008252, 0.019855, 0.019815, 0.001018, 0.000704, 0.01297, -0.008006, -0.007399, 0.001994, -0.018231, -0.011795, 0.010222, -0.008791, -0.009758, 0.01178, -0.007823, 0.005472, 0.012292, -0.012014, -0.008472, -0.008932, -0.001572, 0.00307, -0.002216, -0.004426, 0.002098, 0.008134, -0.002739, 0.003202, -0.003885, 0.003696, -0.007333, 0.008032, 0.007771, -0.005153, 0.001891, 0.000409, 0.025435, -0.013903, 0.018321, -0.008514, -0.018793, -0.006377, 0.003324, -0.00618, -0.006085, 0.010434, 0.007515, 0.012462, -0.01327, -0.017931, -0.009344, 0.005346, -0.003938, 0.00848, 0.007889, 0.013266, 0.0245, 0.004663, -0.008618, -0.014108, 0.016044, 0.0053, -0.004895, -0.011731, -0.01521, -0.002367, -0.027295, -0.006886, -0.011542, 0.000781, 0.010397, 0.004061, 0.004026, 0.002185, 0.012614, -0.00193, -0.008959, 0.001021, 0.003028, 0.001473, -0.006147, 0.004658, -0.01102, -0.009264, -0.004631, -0.001949, 0.010238, -0.002273, -0.004648, -0.001511, 0.014104]]}, "free_energy": -607.68140071, "key_value_pairs": {"perms_num": 6}, "mtime": 25.221358342484635, "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", [7.20845, 13.14863, 12.52648, 5.26786, 11.04359, 10.77275, 6.77332, 13.61625, 9.23182, 10.32555, 14.24314, 12.45404, 7.22175, 11.91229, 6.43359, 6.13766, 8.43055, 12.60077, 11.23379, 11.00259, 14.67714, 12.34046, 14.30351, 9.08555, 10.99318, 13.32775, 6.48767, 9.44718, 8.4885, 14.71619, 7.13556, 7.98899, 6.45184, 6.64017, 6.48899, 9.10281, 10.57534, 11.48632, 5.32506, 12.85564, 11.97096, 13.51516, 8.73796, 9.00931, 5.28248, 13.36702, 13.55747, 10.92031, 8.97257, 6.65184, 13.54304, 7.70025, 5.71937, 10.89352, 12.67651, 7.946, 13.56434, 13.93516, 11.62564, 7.54836, 9.7019, 5.84538, 7.39652, 13.85898, 8.31989, 7.4737, 14.43781, 8.05047, 10.76886, 12.45678, 5.82126, 9.22397, 7.88743, 12.45414, 11.97625, 6.33536, 10.75646, 10.61869, 7.2235, 11.11289, 11.80312, 7.51471, 12.79089, 9.35225, 8.31042, 12.99177, 10.61581, 6.87044, 11.41141, 9.37182, 9.64025, 13.34031, 10.60052, 8.43299, 12.63453, 8.13782, 9.25856, 12.31406, 12.64211, 7.64662, 9.98958, 12.47423, 7.16513, 10.69834, 8.23383, 6.54098, 9.24003, 10.58155, 10.27665, 13.23357, 11.97696, 7.92471, 11.53285, 7.21578, 6.99231, 8.72392, 11.94273, 8.81838, 9.97848, 13.24004, 7.14204, 9.2988, 8.20729, 9.6331, 11.15361, 13.24708, 9.75465, 12.95154, 8.20641, 10.38664, 13.37414, 9.41662, 6.88284, 8.60291, 9.42859, 9.01771, 10.71815, 6.62595, 11.62215, 12.6151, 11.85114, 8.01026, 7.64502, 11.84429, 11.05087, 10.77163, 13.60365, 11.89712, 13.30882, 9.33443, 10.81298, 12.51035, 7.22212, 9.58973, 8.73678, 13.63643, 7.85082, 8.43394, 7.18559, 7.45722, 7.20827, 9.33501, 10.41113, 11.2405, 6.39818, 12.13416, 11.54703, 12.781, 8.92774, 9.22131, 6.36266, 12.5597, 12.82767, 10.66973, 9.17399, 7.47121, 12.81147, 8.13017, 6.71969, 10.66157, 10.98585, 9.28515, 13.37392, 11.98683, 12.35322, 8.15196, 8.37501, 7.38192, 8.15371, 10.34664, 8.87253, 6.7618, 13.08977, 11.41123, 10.58617, 11.21248, 10.01042, 6.75524, 9.63475, 6.60427, 10.56887, 12.88163, 10.6786, 11.79528, 10.21671, 7.06601, 11.79003, 12.09835, 8.49812, 12.78321, 12.99118, 11.26511, 8.0253, 9.71599, 6.74748, 8.05635, 10.71827, 7.76071, 7.52628, 13.28922, 10.69232, 9.40159, 12.98943, 9.32362, 11.86279, 11.54012, 7.52008, 11.76325, 12.43238, 10.01247, 7.35958, 10.34704, 6.4757, 9.41619, 12.98914, 8.75124, 8.02442, 13.42344, 8.49976, 10.64798, 11.85331, 6.74736, 9.37906, 12.31071, 7.45937, 10.6263, 11.91746, 7.70534, 8.19693, 13.36977, 9.31987, 9.38517]]}, "stress": {"__ndarray__": [[6], "float64", [0.00015757313939204876, 0.00015384071693477056, 9.933361773843207e-05, 2.3305795076048084e-05, -2.960971929319018e-05, -5.4613204851478515e-06]]}, "unique_id": "2ec02de78406196195dcf060a383cfdf", "user": "mse-gucc"}, "ids": [1], "nextid": 2}