{"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": 20.63555129570548, "energy": -653.0274266, "forces": {"__ndarray__": [[96, 3], "float64", [-0.003114, -0.005329, -0.00581, -0.005083, -0.01565, -0.010603, 0.004009, 0.001845, -0.001567, -5.9e-05, 0.006857, 0.001893, 0.005502, 0.008441, -0.011942, -0.018541, -0.039053, 0.021617, 0.003228, 0.005145, -0.004641, -0.027093, 0.001624, -0.015618, 0.006548, -0.002034, -0.000927, 0.023728, -0.000394, -0.004934, 0.002168, 0.005881, 0.008704, -0.046515, -0.004339, 0.022411, 0.006578, 0.018347, -0.016257, 0.041884, 0.027601, 0.014242, 0.012769, 0.001236, -0.005451, -0.018411, 0.000951, 0.024331, -0.003651, -0.000806, 0.001158, -0.000345, -0.019342, 0.002307, 0.003651, 0.000806, -0.001158, 0.000345, 0.019342, -0.002307, -0.012769, -0.001236, 0.005451, 0.018411, -0.000951, -0.024331, -0.006578, -0.018347, 0.016257, -0.002168, -0.005881, -0.008704, -0.041884, -0.027601, -0.014242, 0.046515, 0.004339, -0.022411, -0.023728, 0.000394, 0.004934, -0.006548, 0.002034, 0.000927, -0.005502, -0.008441, 0.011942, 0.027093, -0.001624, 0.015618, -0.003228, -0.005145, 0.004641, 0.018541, 0.039053, -0.021617, 5.9e-05, -0.006857, -0.001893, -0.004009, -0.001845, 0.001567, 0.005083, 0.01565, 0.010603, 0.003114, 0.005329, 0.00581, 0.003517, -0.026372, 0.014686, -0.02024, 0.00304, 0.00781, 0.014739, 0.00794, -0.034684, -0.004832, -0.005217, 0.018572, 0.007001, 0.010387, 0.004623, 0.005272, 0.018076, 0.006612, -0.01117, -0.018193, 0.009858, 0.001918, 0.004018, 0.008574, 0.010721, -0.000946, -0.004245, -0.009751, 0.030586, -0.008415, 0.01565, 0.019763, 0.011322, 0.007068, -0.004552, -0.011469, 0.004914, 0.0003, -0.00067, -0.009763, -0.003948, 0.001577, 0.001103, 0.026151, 0.006876, 0.022853, 0.007089, -0.015635, 0.013474, -0.004258, -0.014031, -0.003604, -0.013002, 0.007861, 0.005021, -0.027577, -0.012701, -0.026577, -0.004558, -0.0175, 0.009549, -0.000227, -0.024314, 0.009112, 0.005578, 0.015619, 0.004823, 0.021133, 0.011768, -0.010021, 0.013954, 0.004613, 0.004617, -0.021456, 0.001043, -0.019264, 0.002682, -0.01479, 0.00453, 0.009721, -0.001252, 0.008303, -0.00128, 0.005394, 0.015519, -0.006222, 0.019187, 0.000839, 0.009893, 0.005843, -0.008303, 0.00128, -0.005394, -0.015519, 0.006222, -0.019187, -0.004617, 0.021456, -0.001043, -0.000839, -0.009893, -0.005843, -0.00453, -0.009721, 0.001252, 0.019264, -0.002682, 0.01479, -0.009112, -0.005578, -0.015619, 0.010021, -0.013954, -0.004613, -0.004823, -0.021133, -0.011768, 0.003604, 0.013002, -0.007861, -0.009549, 0.000227, 0.024314, -0.022853, -0.007089, 0.015635, 0.026577, 0.004558, 0.0175, -0.013474, 0.004258, 0.014031, -0.005021, 0.027577, 0.012701, 0.009763, 0.003948, -0.001577, -0.001103, -0.026151, -0.006876, -0.004914, -0.0003, 0.00067, -0.010721, 0.000946, 0.004245, -0.007068, 0.004552, 0.011469, -0.01565, -0.019763, -0.011322, -0.001918, -0.004018, -0.008574, 0.009751, -0.030586, 0.008415, 0.01117, 0.018193, -0.009858, -0.014739, -0.00794, 0.034684, -0.005272, -0.018076, -0.006612, -0.007001, -0.010387, -0.004623, 0.004832, 0.005217, -0.018572, -0.003517, 0.026372, -0.014686, 0.02024, -0.00304, -0.00781]]}, "free_energy": -653.05278101, "key_value_pairs": {"perms_num": 6}, "mtime": 25.08318152152288, "numbers": {"__ndarray__": [[96], "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, 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__": [[96, 3], "float64", [6.84772, 13.62601, 8.94422, 7.46618, 14.05387, 11.08927, 5.46909, 11.84702, 9.44386, 9.49399, 14.96736, 10.80128, 8.73718, 13.23362, 13.48435, 6.5608, 10.26912, 13.25927, 5.7787, 10.9498, 7.37837, 5.20265, 9.09013, 11.00863, 10.64959, 14.14881, 12.57832, 7.38196, 12.26057, 6.51977, 8.19279, 10.00957, 14.7243, 6.23879, 8.78912, 7.36012, 9.78859, 11.58241, 14.63887, 10.4074, 14.58368, 8.82834, 8.61553, 10.76066, 5.33795, 7.3574, 6.61872, 12.54987, 9.39196, 8.09092, 14.50303, 6.6459, 6.44976, 8.99782, 10.60804, 11.90908, 5.49697, 13.3541, 13.55024, 11.00218, 11.38447, 9.23934, 14.66205, 12.6426, 13.38128, 7.45013, 10.21141, 8.41759, 5.36113, 11.80721, 9.99043, 5.2757, 9.5926, 5.41632, 11.17166, 13.76121, 11.21088, 12.63988, 12.61804, 7.73943, 13.48023, 9.35041, 5.85119, 7.42168, 11.26282, 6.76638, 6.51565, 14.79735, 10.90987, 8.99137, 14.2213, 9.0502, 12.62163, 13.4392, 9.73088, 6.74073, 10.50601, 5.03264, 9.19872, 14.53091, 8.15298, 10.55614, 12.53382, 5.94613, 8.91073, 13.15228, 6.37399, 11.05578, 8.2122, 12.18686, 11.69639, 6.82957, 10.58622, 10.47328, 7.57694, 10.99999, 11.58681, 7.47229, 12.79496, 9.32971, 8.1203, 13.26309, 10.6693, 6.5231, 11.51374, 9.35743, 9.58474, 13.88027, 10.6769, 8.47107, 12.38716, 8.31181, 9.17802, 12.5016, 12.77755, 7.48297, 9.97521, 12.69907, 6.69822, 10.79544, 7.95851, 6.28401, 9.20176, 10.71084, 10.29552, 13.29563, 11.96496, 7.88018, 11.5608, 7.22066, 7.17991, 8.75539, 11.88464, 8.63592, 9.99836, 13.71982, 6.90521, 9.27682, 8.11395, 9.61123, 11.24705, 13.59702, 9.79524, 12.62711, 8.4275, 10.40273, 13.62102, 9.39742, 6.72256, 8.59252, 9.43415, 8.9379, 10.76155, 6.39881, 11.45591, 12.44974, 11.5936, 7.85363, 7.43778, 11.95576, 10.88027, 10.62924, 13.11873, 11.801, 13.08847, 9.45215, 10.7891, 12.07389, 7.60449, 9.55551, 8.71622, 13.60219, 8.2899, 8.77076, 7.76243, 7.40451, 7.21358, 9.33393, 10.44449, 11.28378, 6.39781, 11.7101, 11.22924, 12.23757, 9.11973, 9.37076, 6.88127, 12.59549, 12.78642, 10.66607, 9.2109, 7.92611, 12.39551, 8.199, 6.91153, 10.54785, 11.0621, 9.23845, 13.60119, 12.14637, 12.56222, 8.04424, 8.54409, 7.55026, 8.4064, 10.38877, 8.75295, 6.40298, 13.27744, 11.40748, 10.56585, 11.36408, 10.00164, 6.28018, 9.59727, 6.37898, 10.60258, 13.09479, 10.72318, 11.88605, 10.20476, 7.37289, 11.5725, 12.11982, 8.4392, 12.77934, 12.82009, 11.24461, 8.11536, 9.70448, 6.70437, 8.03504, 10.82198, 7.4984, 7.22245, 13.71599, 10.79824, 9.28916, 13.30178, 9.20456, 12.04149, 11.52893, 7.61284, 11.68819, 12.51703, 10.02479, 7.30093, 10.41526, 6.11973, 9.3231, 12.42306, 9.00001, 8.41319, 13.4769, 8.48626, 10.64257, 11.8797, 6.73691, 9.3307, 12.52771, 7.20504, 10.67029, 11.7878, 7.81314, 8.30361, 13.17043, 9.41378, 9.52672]]}, "stress": {"__ndarray__": [[6], "float64", [5.0968163521962685e-05, 8.90975427719835e-05, 0.00015917096572827486, 1.3687629513061985e-05, 3.4584202066519136e-05, -5.905715934910739e-05]]}, "unique_id": "dd2bfedca6597de480a4b3d8a0e97a74", "user": "mse-gucc"}, "ids": [1], "nextid": 2}