{"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": 20.636172699459003, "energy": -596.88359591, "forces": {"__ndarray__": [[78, 3], "float64", [-0.000138, -0.002183, -0.002705, 0.003915, -0.002377, -0.002585, 0.001781, -0.001162, -0.002921, 0.001707, -0.003184, -6.9e-05, 9.4e-05, -0.003044, -0.002022, 0.003165, -0.003093, -0.001148, -2e-06, -0.000176, -0.001805, 0.001204, -0.001843, -0.000789, -0.001062, 0.001314, -0.000177, -0.000712, -0.002164, -4.7e-05, 0.000997, -0.001828, -0.002479, 0.001139, -0.002978, -0.003116, -0.000813, 0.003023, 0.001002, -0.001419, 0.003104, 0.00306, -8.8e-05, 0.001364, 0.002699, -0.002223, 0.00175, 0.002653, 0.000149, 0.002183, 0.001066, -0.001529, 0.00225, 0.003767, -0.003375, -0.00154, -0.004007, 0.005351, -0.000997, -0.001878, 0.001668, -0.001723, -0.007205, -0.001594, -0.001565, 0.00189, -0.001645, -0.007716, -0.001254, 0.00735, -8.4e-05, -0.001747, -0.003289, 0.002703, 0.001814, -0.005181, -0.00033, -0.004096, -0.002632, 0.003509, 0.002021, -0.005982, -0.00028, -0.001968, -0.003253, 0.001235, -0.004677, -0.002146, 0.002578, 0.004085, -0.005204, -0.005511, -0.002146, 0.006837, -0.00299, -0.00132, 0.000833, 0.006826, -0.003321, -0.002272, -0.001292, 0.001128, -0.000869, 0.005625, -0.004741, -0.003261, 0.003808, -0.000595, -0.000129, 0.000676, -0.000223, -0.000935, 0.002337, 0.001345, -0.001648, -0.000201, 0.002743, -0.002205, 0.000774, 0.000118, 0.002341, 0.000129, 0.000231, 0.002361, -0.002987, -0.000114, -0.002163, -0.000674, 0.000492, -0.003258, -0.001813, 0.000705, -0.001945, 0.002403, 0.002666, -0.002791, 0.001749, -0.000372, 0.006454, 0.001696, -0.002782, 0.001561, 0.00117, -0.000788, 0.003501, -0.003644, -0.000844, 0.001327, 0.003202, -0.000568, 0.00103, 0.001974, -0.000217, -0.003464, -0.002808, 0.004532, -0.002773, -0.000448, -0.00194, 0.003258, -0.001499, 0.006263, 0.001145, -0.000633, 0.003833, 0.006573, -0.005813, -0.003118, 0.001321, 0.000128, -0.004228, 0.000221, -0.004093, 0.002828, -0.00388, -0.002588, -0.002538, 0.000934, 0.001932, 0.003041, 0.001633, 0.004187, -0.004641, -0.002961, -0.000742, 0.003465, 0.001149, 0.003321, 0.003175, -0.00215, 0.006554, -0.001077, -0.001772, 0.000131, 0.004287, 0.004957, 0.000775, -0.001934, -0.002259, -0.00102, 0.001079, -0.003265, 0.004557, -0.001193, -0.001439, -9.8e-05, 0.002577, -0.001751, 0.000803, 0.003668, -0.001556, 0.006334, 0.002211, -0.002106, 0.000489, 0.004006, 0.003712, -0.004033, 0.000583, 0.003815, -0.000692, 0.002898, 0.002905, -0.00177, -0.001876, 0.002761, -0.002065, 0.003607, 0.001652, 0.001134, 0.0014, 0.002338, -0.00205, 0.000335]]}, "free_energy": -596.88359591, "key_value_pairs": {"perms_num": 1}, "mtime": 25.586701183462168, "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", [7.23748, 13.27371, 12.62438, 5.14428, 10.96864, 10.84527, 6.03223, 11.61494, 12.62426, 6.70708, 13.68408, 9.10257, 7.57776, 14.31716, 10.84623, 5.47931, 11.99333, 9.10167, 9.68548, 14.81871, 10.86218, 7.91026, 13.52708, 7.30675, 9.15708, 13.1934, 13.62787, 6.7015, 9.81281, 13.62598, 6.00053, 10.89826, 7.30624, 5.32121, 8.80823, 10.85908, 13.9567, 8.44609, 7.29592, 14.54307, 8.05778, 10.98397, 12.34435, 5.61875, 9.16533, 13.25195, 6.2785, 10.98226, 12.702, 6.71771, 7.29455, 14.89049, 9.12486, 9.16696, 7.81623, 12.5616, 12.02365, 6.21253, 10.79264, 10.66933, 6.88823, 11.28464, 12.02328, 7.40502, 12.86827, 9.32677, 8.07571, 13.35586, 10.67015, 6.47064, 11.58127, 9.32651, 9.61549, 13.7322, 10.64814, 8.30587, 12.77895, 8.02441, 9.20784, 12.4801, 12.77951, 7.39605, 9.98568, 12.77812, 6.83437, 10.75263, 8.02359, 6.33281, 9.21119, 10.64534, 10.24125, 12.97877, 11.79757, 8.07363, 11.40002, 7.45332, 7.24262, 8.84944, 11.795, 8.80306, 10.02401, 13.29268, 7.07226, 9.28503, 8.21447, 9.60631, 11.12982, 13.29384, 9.77451, 13.00687, 8.21671, 10.35498, 13.42984, 9.37996, 6.84997, 8.60275, 9.37743, 9.02783, 10.70674, 6.77806, 11.52096, 12.52208, 11.77365, 8.0731, 7.77419, 11.77143, 11.00368, 10.68392, 13.315, 11.75646, 12.99749, 9.37832, 10.78449, 12.28988, 7.43114, 9.659, 8.83303, 13.31427, 8.06602, 8.54546, 7.42915, 7.69384, 7.40329, 9.37627, 10.42465, 11.14707, 6.73654, 11.94485, 11.35612, 12.55329, 9.04152, 9.24208, 6.73551, 12.32791, 12.532, 10.55073, 9.31212, 7.73026, 12.55203, 8.3129, 7.00379, 10.54874, 11.02729, 9.25276, 13.32912, 12.01536, 12.28945, 8.16166, 8.44695, 7.37485, 8.15963, 10.41164, 8.79627, 6.70974, 13.19473, 11.38064, 10.56239, 11.27298, 9.98201, 6.71079, 9.67557, 6.53445, 10.56044, 12.95646, 10.64837, 11.8095, 10.29757, 6.98695, 11.80804, 11.97751, 8.56212, 12.53244, 12.80723, 11.11237, 8.19384, 9.81123, 6.98574, 8.19199, 10.79637, 7.67084, 7.42434, 13.44229, 10.67705, 9.39247, 12.98122, 9.26105, 11.80297, 11.62466, 7.39127, 11.80222, 12.46104, 9.96328, 7.4267, 10.4214, 6.51639, 9.39016, 13.12861, 8.70745, 7.97207, 13.54564, 8.40583, 10.6754, 11.93845, 6.62938, 9.32372, 12.6123, 7.11939, 10.67425, 12.19695, 7.42378, 7.97097, 13.80396, 9.19872, 9.32561]]}, "stress": {"__ndarray__": [[6], "float64", [8.643865988435724e-05, 0.00010266034210252783, 8.783051641942921e-05, 2.2538089453564446e-05, -1.8855599069293323e-05, -4.0813228174150625e-05]]}, "unique_id": "6366b61865a4680430a7b2a4fa97b082", "user": "mse-gucc"}, "ids": [1], "nextid": 2}