{"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": 20.6361747679696, "energy": -591.52291521, "forces": {"__ndarray__": [[78, 3], "float64", [-0.005057, 0.00044, -0.001883, 0.004854, 0.001615, 0.002201, 0.004296, -0.00432, 0.001675, 0.005021, 0.003867, -0.007403, 0.005349, -0.005281, -0.009296, -0.000117, -0.001792, 0.005811, 0.000309, -0.004112, -0.004646, 0.004405, 0.010171, 0.000601, -0.002174, -0.002027, -9.6e-05, -0.004405, -0.010171, -0.000601, 0.002174, 0.002027, 9.6e-05, 0.000117, 0.001792, -0.005811, -0.000309, 0.004112, 0.004646, -0.005349, 0.005281, 0.009296, -0.005021, -0.003867, 0.007403, -0.004296, 0.00432, -0.001675, 0.005057, -0.00044, 0.001883, -0.004854, -0.001615, -0.002201, -0.004387, -0.00028, -0.002171, 0.002999, 0.000926, 0.002085, -0.003796, 0.002911, -0.001373, -0.005959, -0.001279, 0.006689, -0.006174, -0.001695, -0.002743, 0.00546, 0.001293, -0.004474, 0.001336, -0.003313, 0.015323, 0.004692, -2.7e-05, -0.002764, 0.008765, 0.004364, 0.008014, -0.004581, -0.012167, 0.00068, 0.002069, 0.021456, -0.000227, 0.002555, 0.004419, 0.007422, -0.006683, 3.7e-05, -0.004211, -0.004601, -0.003288, 0.005017, -0.001527, 0.001669, 0.008184, 0.010198, 0.002637, 0.007944, -0.000205, -0.014651, 0.005624, 0.000665, -0.001204, 0.000552, 0.004236, 0.003805, 0.008574, 0.005732, -0.00485, -0.011157, -0.007211, 0.006997, -0.005576, 0.002691, 0.003094, -0.000445, 0.004095, -0.002912, -0.007948, 0.006696, -0.001167, -0.007289, 0.003028, -0.000573, -0.00641, -0.003381, 0.007178, 0.010037, -0.002475, -0.008926, -0.001088, 0.002794, 0.002788, 0.001385, -0.008374, 0.002081, 0.004653, 0.00653, -0.001321, 0.004612, -0.002794, -0.002788, -0.001385, 0.008374, -0.002081, -0.004653, -0.003028, 0.000573, 0.00641, -0.00653, 0.001321, -0.004612, 0.002475, 0.008926, 0.001088, 0.003381, -0.007178, -0.010037, -0.002691, -0.003094, 0.000445, -0.006696, 0.001167, 0.007289, -0.004095, 0.002912, 0.007948, -0.000665, 0.001204, -0.000552, 0.007211, -0.006997, 0.005576, -0.010198, -0.002637, -0.007944, -0.005732, 0.00485, 0.011157, 0.000205, 0.014651, -0.005624, -0.004236, -0.003805, -0.008574, 0.004601, 0.003288, -0.005017, 0.001527, -0.001669, -0.008184, 0.006683, -3.7e-05, 0.004211, -0.008765, -0.004364, -0.008014, -0.002555, -0.004419, -0.007422, -0.002069, -0.021456, 0.000227, -0.004692, 2.7e-05, 0.002764, 0.004581, 0.012167, -0.00068, -0.001336, 0.003313, -0.015323, 0.003796, -0.002911, 0.001373, -0.00546, -0.001293, 0.004474, 0.006174, 0.001695, 0.002743, 0.005959, 0.001279, -0.006689, 0.004387, 0.00028, 0.002171, -0.002999, -0.000926, -0.002085]]}, "free_energy": -591.58163578, "key_value_pairs": {"perms_num": 2}, "mtime": 25.180145200021542, "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", [7.0939, 13.24151, 12.49652, 5.26427, 11.03841, 10.79889, 6.606, 13.63396, 9.26395, 7.8508, 13.65218, 7.30877, 9.0753, 13.27558, 13.69951, 8.6282, 11.1561, 5.30401, 12.15226, 13.61045, 12.54642, 11.40468, 11.1608, 14.67721, 11.01587, 13.16747, 6.38309, 8.59532, 8.8392, 5.32279, 8.98413, 6.83253, 13.61691, 11.3718, 8.8439, 14.69599, 7.84774, 6.38955, 7.45358, 10.9247, 6.72442, 6.30049, 12.1492, 6.34782, 12.69123, 13.394, 6.36604, 10.73605, 12.9061, 6.75849, 7.50348, 14.73573, 8.96159, 9.20111, 7.80216, 12.53862, 12.02027, 6.33714, 10.78891, 10.64567, 7.18026, 11.17924, 11.86963, 7.40827, 12.87661, 9.35348, 8.21441, 13.01952, 10.62486, 6.89314, 11.45428, 9.42029, 9.58802, 13.22982, 10.61542, 8.26499, 12.87492, 7.97702, 9.18084, 12.54592, 12.87359, 7.64459, 10.05948, 12.48095, 7.26472, 10.74103, 8.27884, 6.57593, 9.27004, 10.58824, 10.20722, 12.94835, 11.83528, 8.0552, 11.47089, 7.39859, 7.22797, 8.85018, 11.78017, 8.93392, 10.02809, 13.13866, 7.18009, 9.29891, 8.19037, 9.66595, 11.19227, 13.34155, 9.74159, 13.07284, 8.1724, 10.3177, 13.34645, 9.37155, 6.86659, 8.57714, 9.41862, 8.88868, 10.81152, 6.32322, 11.69284, 12.77742, 11.97023, 8.01065, 7.70245, 11.83243, 11.11388, 10.80973, 13.66999, 11.72609, 12.96853, 9.3927, 10.78918, 12.47337, 7.22188, 9.68873, 8.86118, 13.27345, 8.0024, 8.58165, 7.38177, 7.65956, 7.39697, 9.4144, 10.31127, 11.13882, 6.72655, 11.9976, 11.41835, 12.61823, 8.88612, 9.19027, 6.33001, 12.34044, 12.60303, 10.5856, 9.21082, 7.52663, 12.77812, 8.27391, 7.03147, 10.6073, 11.11132, 9.18848, 13.67678, 11.98935, 12.29755, 8.16757, 8.30716, 7.22258, 8.02977, 10.33405, 8.80773, 6.65845, 13.13341, 11.42286, 10.58138, 11.06608, 9.97191, 6.86134, 9.6823, 6.65355, 10.62845, 12.81991, 10.70109, 11.80963, 10.25841, 6.92716, 11.8276, 11.9448, 8.52911, 12.60141, 12.77203, 11.14982, 8.21983, 9.79278, 7.05165, 8.16472, 10.81916, 7.45408, 7.12641, 13.42407, 10.72996, 9.41176, 12.73528, 9.25897, 11.72116, 11.73501, 7.12508, 12.02298, 12.35541, 9.94052, 7.51905, 10.41198, 6.77018, 9.38458, 12.81974, 8.82076, 8.13037, 13.10686, 8.54572, 10.57971, 11.78559, 6.98048, 9.37514, 12.59173, 7.12339, 10.64652, 12.19784, 7.46138, 7.97973, 13.66286, 9.21109, 9.35433]]}, "stress": {"__ndarray__": [[6], "float64", [0.00011012518701708423, 7.564084909657921e-05, 9.922751208329205e-05, -7.165252476513981e-06, 3.365421720676253e-05, -1.061056551400154e-06]]}, "unique_id": "262ec38bd00b9fb55e825ab08eb13141", "user": "mse-gucc"}, "ids": [1], "nextid": 2}