{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [17.846810907, 0.367610482, 0.037635979, 0.368280479, 17.567653281, -0.137713281, 0.037902116, -0.137800728, 17.245558019]]}, "ctime": 20.60262327517511, "energy": -618.44957926, "forces": {"__ndarray__": [[84, 3], "float64", [-0.266114, 0.15939, 0.230602, -0.659278, -0.033181, -0.049985, -0.238053, 0.185074, 0.167183, -0.052062, 0.187261, -0.138536, -0.10305, 0.379355, 0.196072, -0.03248, 0.152357, -0.010586, -0.287348, 0.290955, -0.034385, 0.03681, 0.191215, 0.172547, -0.359052, -0.010978, -0.147397, -0.05603, -0.036933, -0.031567, -0.119341, 0.007975, -0.008492, -0.179424, -0.022531, -0.069607, -0.014082, -0.025043, -0.038664, -0.00314, 0.02051, -0.123567, -0.113458, -0.085503, -0.128969, -0.087968, -0.170999, -0.099743, -0.112347, 0.176134, -0.009118, 0.072469, 0.101287, 0.162839, -0.244984, -0.104246, 0.127285, 0.067168, 0.104781, -0.040864, -0.001062, 0.022636, -0.102011, 0.136553, 0.088164, 0.212523, -0.00985, 0.086162, -0.21398, -0.001642, -0.183962, 0.049402, -0.028874, -0.082057, 0.52147, 0.050697, -0.004513, 0.097527, 0.306393, 0.16792, 0.07195, 0.04093, 0.120013, -0.373385, 0.315913, 0.319137, 0.001707, 0.08084, -0.161085, -0.29727, 0.146322, 0.240211, -0.267962, -0.011154, -0.03854, -0.321989, 0.456921, -0.113968, 0.251132, 0.200268, -0.270255, 0.539306, -0.324881, -0.122118, 0.033405, 0.136154, -0.592576, -0.045199, 0.472497, -0.084198, 0.428375, 0.459855, 0.058613, -0.085674, -0.102565, -0.203485, 0.19518, -0.31065, 0.159532, 0.274167, -0.475488, -0.237065, 0.13261, -0.308339, 0.112656, 0.075595, 0.014512, 0.401084, 0.037472, 0.110514, 0.177794, -0.02103, -0.129466, 0.290662, -0.495434, 0.145623, 0.487117, -0.078067, -0.135241, 0.048679, -0.045427, -0.018218, -0.325778, -0.226376, 0.420892, -0.243438, -0.044159, -0.072198, 0.0661, 0.034222, 0.490405, -0.188912, 0.086612, -0.140903, 0.162626, 0.172678, 0.076332, 0.066739, -0.191735, 0.643873, -0.587972, -0.143671, -0.299833, 0.06144, -0.227579, -0.00858, 0.339728, 0.031002, -0.315475, -0.613192, 0.016057, 0.112847, 0.350015, -0.232324, -0.097498, -0.072583, 0.307245, -0.621508, 0.131231, 0.392734, 0.087555, -0.177556, 0.161542, 0.157348, 0.055604, -0.371409, -0.425914, 0.279798, -0.195431, -0.086395, 0.548867, -0.026478, 0.143842, -0.554688, 0.194913, 0.399692, -0.538495, 0.13566, 0.773001, -0.739438, -0.657676, 0.235901, -0.030381, -0.101097, -0.063059, -0.166487, -0.143431, -0.278729, -0.033115, -0.023861, 0.209886, 0.071764, 0.06464, 0.658771, 0.355237, -0.322259, 0.209307, -0.199875, 0.421239, -0.11925, -0.048461, 0.502333, -0.179176, -0.054404, 0.247203, 0.126282, 0.302227, -0.337888, -0.318548, 0.311684, -0.199904, -0.424452, -0.285794, 0.654643, 0.099693, -0.209429, -0.232187, -0.062848, -0.427009, 0.302842, 0.317929, -0.071596, -0.144008, -0.159246, -0.195432, -0.20676, -0.148878, 0.33562, -0.278144, 0.194135, 0.171917, -0.118632]]}, "free_energy": -618.45048637, "key_value_pairs": {"perms_num": 1}, "mtime": 25.57313570917543, "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", [6.75431, 11.94645, 11.26277, 4.46533, 9.47503, 9.31321, 5.17586, 10.48075, 11.03919, 6.15248, 12.44004, 7.4603, 6.63206, 13.02895, 9.41392, 4.67928, 10.86979, 7.70779, 8.76732, 13.69973, 9.517, 5.72527, 8.66553, 12.1258, 5.14687, 9.84904, 5.84817, 9.31041, 12.7095, 11.34337, 6.75388, 11.12358, 5.1299, 5.22215, 7.21226, 10.66647, 7.62576, 9.00312, 13.14259, 5.11666, 7.72674, 6.20085, 9.63108, 13.59556, 7.57128, 8.01016, 9.81699, 3.96346, 11.46446, 12.27551, 11.10103, 6.58968, 5.56196, 10.94132, 11.7907, 13.02792, 7.91617, 8.59299, 6.95367, 13.10234, 6.64891, 6.92997, 4.78285, 10.65517, 7.88351, 13.15778, 11.94795, 11.97925, 5.976, 7.04027, 5.17279, 6.07466, 7.06701, 11.24186, 10.47833, 5.5346, 9.5852, 9.13857, 6.04786, 10.08942, 10.52056, 6.7003, 11.59864, 7.91397, 7.23469, 12.14292, 9.23587, 5.66934, 10.43048, 7.86593, 8.77403, 12.63645, 9.27742, 7.74376, 11.2374, 6.94092, 8.42931, 10.8878, 10.88982, 6.47547, 8.78664, 11.33592, 5.99911, 9.64641, 6.4925, 6.03966, 8.21909, 9.04085, 9.38101, 11.96561, 10.52553, 7.17573, 10.40006, 5.84838, 6.2096, 7.60389, 10.37713, 7.86084, 8.76884, 12.08651, 6.10127, 8.09738, 6.5391, 8.79378, 9.828, 11.62514, 9.00937, 11.67209, 6.93123, 9.61385, 12.56236, 7.96418, 6.25823, 7.53492, 7.91437, 8.23555, 9.60002, 5.02325, 10.88594, 11.52469, 10.5322, 7.14447, 6.36913, 10.42173, 10.16506, 9.47106, 11.79407, 11.14731, 12.12555, 7.98623, 9.98527, 11.08834, 6.06414, 8.77665, 7.47032, 12.14073, 7.16384, 7.30725, 5.67968, 6.96062, 6.2991, 7.90957, 9.67355, 10.02242, 5.28537, 11.14121, 10.16701, 11.15833, 8.32412, 8.13032, 5.25907, 11.51754, 11.34492, 9.1841, 8.5005, 6.54437, 11.0411, 7.52582, 5.83454, 9.05327, 10.29257, 8.00553, 12.12987, 11.37369, 11.30963, 6.63163, 7.56874, 6.013, 6.54857, 9.62355, 7.67932, 5.28902, 12.31826, 10.24076, 9.14104, 10.51018, 8.85253, 5.2829, 8.89213, 5.44536, 9.08214, 12.1337, 9.47298, 10.37937, 9.47704, 5.90725, 10.32933, 11.26574, 7.33536, 11.17149, 12.09956, 9.98977, 6.729, 9.03759, 5.73565, 6.66781, 10.00394, 6.46568, 5.96334, 12.66856, 9.55452, 7.9091, 12.23037, 8.09442, 10.39316, 10.88181, 6.23653, 10.41382, 11.71449, 8.81975, 5.97267, 9.64528, 5.3601, 7.91393, 12.08156, 7.62969, 6.73586, 12.47577, 7.39296, 9.13501, 11.03121, 5.79688, 7.96083, 11.64196, 6.23366, 9.15435, 11.26773, 6.47967, 6.73664, 12.68529, 8.08478, 7.93893]]}, "stress": {"__ndarray__": [[6], "float64", [-0.0011694029083163615, -0.002159250082099313, -0.0023647704945963972, -0.00018093510805022978, -3.9702239549743405e-05, 0.00021185554425985544]]}, "unique_id": "740d2abb23b02e1581d0efd72ef3a5b7", "user": "mse-gucc"}, "ids": [1], "nextid": 2}