{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [16.707355639, 0.426315155, 0.136232048, 0.425973981, 16.756164423, 0.046236546, 0.136363963, 0.045900296, 17.467984018]]}, "ctime": 20.602624218923772, "energy": -621.43646213, "forces": {"__ndarray__": [[84, 3], "float64", [0.019528, 0.309328, 0.452805, -0.950827, -0.264086, 0.166766, -0.155485, 0.191738, 0.069429, -0.27431, 0.364828, -0.355197, -0.092342, 0.046288, 0.007655, -0.269322, -0.046171, 0.158028, 0.026521, 0.557995, 0.277796, -0.205746, -0.071564, 0.348553, -0.133188, 0.057178, -0.087131, 0.06062, 0.30186, -0.006717, -0.019424, -0.118449, 0.128662, -0.256363, -0.140303, 0.02542, -0.319796, 0.335855, -0.088895, -0.293126, 0.130102, 0.098047, -0.425332, 0.175519, 0.151923, 0.249803, 0.100847, -0.033235, 0.066366, -0.209704, 0.261086, 0.092531, -0.125682, -0.191197, 0.233409, -0.029427, -0.317364, 0.292233, -0.078443, 0.001493, 0.066327, -0.20446, -0.010827, 0.099918, -0.140793, -0.129091, 0.155331, -0.023678, 0.060379, 0.04911, -0.332322, 0.082455, -0.068069, -0.316463, -0.188061, 0.147021, 0.083435, -0.000587, 0.57773, 0.112329, -0.065896, 0.58266, -0.281357, -0.009364, 0.203179, -0.089094, -0.084794, -0.139784, 0.079358, -0.031021, -0.392999, -0.016871, -0.093354, -0.140581, 0.861944, 0.383742, -0.602104, 0.402831, 0.117037, 0.11515, -0.018722, -0.133054, -0.109197, -0.173117, 0.023458, -0.045275, -0.144879, 0.142954, -0.090945, 0.043978, -0.011967, -0.360324, -0.439198, -0.417689, -0.078173, -0.122699, -0.310834, -0.400043, -0.206844, -0.636191, 0.384824, 0.455908, 0.224608, -0.346512, -0.004861, 0.492232, 0.339037, -0.143602, -0.355715, 0.274278, -0.060853, 0.045077, -0.578942, 0.520094, -0.256177, 0.55373, 0.069399, 0.040199, 0.759339, -0.297235, -0.202262, -0.063774, -0.576732, -0.594442, 0.325945, -0.68919, -0.198938, 0.348943, 0.30217, 0.47973, 0.069933, 0.380676, 0.314042, -0.05958, -0.341929, -0.031587, -0.646256, 0.187068, -0.305269, 0.41534, -0.353317, 0.281108, -0.00464, 0.459328, -0.277312, 0.659545, 0.006808, 0.490886, -0.083114, -0.609868, 0.310527, -0.399241, 0.195528, -0.609494, 0.414214, 0.501446, 0.582511, -0.355865, 0.083421, -0.177844, 0.217692, 0.488483, -0.105639, -0.061429, 0.167397, -0.304081, 0.412231, -0.411912, 0.132367, 0.041807, -0.034433, 0.316083, -0.391701, 0.174114, 0.627597, 0.180206, -0.306471, -0.622063, 0.379446, -0.404866, 0.524015, 0.249371, -0.163014, 0.189929, -0.049805, 0.0382, -0.487621, 0.344817, 0.002798, -0.330542, 0.092037, -0.039725, 0.090024, 0.261319, 0.058927, -0.096127, -0.071069, 0.474172, -0.183211, -0.067544, -0.215834, 0.205608, -0.01412, 0.901682, -0.045699, -0.224752, -0.062437, -0.371464, -0.188817, -0.288623, -0.195732, 0.115036, -0.103243, 0.442618, -0.079425, -0.277602, 0.23718, -0.401871, -0.647759, 0.164109, 0.396068, 0.383902, -0.591437, -0.372369, -0.104378, 0.106605, 0.007316, -0.230435, 0.245973, 0.003668, -0.044292, 0.044407]]}, "free_energy": -621.43655962, "key_value_pairs": {"perms_num": 1}, "mtime": 25.576917418310856, "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", [6.31657, 11.67283, 11.56834, 4.05779, 9.23038, 9.55294, 4.75433, 10.20067, 11.37241, 5.76801, 12.20064, 7.7411, 6.29759, 12.82776, 9.70865, 4.27052, 10.63199, 7.96884, 8.45303, 13.27431, 9.92694, 5.26497, 8.24629, 12.26278, 4.8499, 9.71028, 6.04679, 7.10174, 8.63272, 13.52789, 4.50846, 7.53612, 6.37715, 9.23925, 13.37857, 7.84109, 7.25116, 9.77083, 4.33578, 10.72315, 12.1181, 11.43645, 5.81128, 5.51101, 11.23282, 11.2923, 12.69809, 7.90044, 8.29146, 6.80386, 13.48365, 6.00422, 6.4856, 5.14482, 9.41014, 10.28465, 4.35853, 11.36337, 10.25647, 12.46274, 7.49627, 7.6341, 4.0225, 12.16719, 12.05108, 9.79224, 7.67616, 5.09482, 12.27829, 6.28641, 4.39488, 9.37381, 6.66224, 10.9947, 10.78959, 5.12364, 9.32422, 9.43673, 5.62428, 9.83441, 10.82687, 6.262, 11.33823, 8.18163, 6.82967, 11.8904, 9.51682, 5.24255, 10.16692, 8.14767, 8.39673, 12.27007, 9.50865, 7.29754, 10.89369, 7.19548, 8.06269, 10.5963, 11.13305, 6.101, 8.5123, 11.60557, 5.57102, 9.36045, 6.80556, 5.65576, 7.94268, 9.35086, 8.99052, 11.33106, 10.48745, 6.91071, 9.86831, 6.42716, 6.14938, 7.48964, 10.52892, 7.40296, 8.49741, 12.47819, 5.50004, 7.80184, 6.77504, 8.37676, 9.53067, 12.00294, 8.5898, 11.45414, 7.13669, 9.18637, 12.32723, 8.18438, 5.72363, 7.20692, 8.14009, 7.66859, 9.36681, 5.26137, 10.42414, 11.26888, 10.80353, 6.59022, 6.09245, 10.729, 9.66743, 9.12128, 12.07995, 10.70534, 11.82429, 8.19676, 9.52538, 10.80226, 6.37424, 8.29645, 7.169, 12.45664, 6.59848, 7.0206, 5.89488, 6.4298, 6.05312, 8.09941, 9.17802, 9.80984, 5.31906, 10.79739, 9.95124, 11.56657, 7.69607, 7.82805, 5.08602, 11.38535, 11.31209, 9.55665, 7.87623, 5.90558, 11.56239, 6.85559, 5.33232, 9.35473, 9.68776, 7.68698, 12.14482, 10.76429, 10.82746, 7.06868, 7.13874, 6.00598, 6.86724, 9.12385, 7.43164, 5.44084, 11.96023, 9.90783, 9.4441, 9.94858, 8.55931, 5.55671, 8.3315, 5.12939, 9.3292, 11.64526, 9.16103, 10.59875, 8.92716, 5.46812, 10.5665, 10.6488, 7.01153, 11.42163, 11.59879, 9.73745, 7.00616, 8.4364, 5.53517, 6.87439, 9.47357, 6.2652, 6.15131, 12.20629, 9.24704, 8.23492, 11.64676, 7.75623, 10.62651, 10.27502, 5.86762, 10.60492, 11.1577, 8.56744, 6.25406, 9.04555, 5.11449, 8.13502, 11.52657, 7.39349, 6.96703, 11.90439, 7.09046, 9.39248, 10.41204, 5.52165, 8.17299, 11.03485, 5.91388, 9.37264, 10.67613, 6.26723, 6.93598, 12.1595, 7.81077, 8.21147]]}, "stress": {"__ndarray__": [[6], "float64", [-0.0018685393115430485, -0.0020144408288696957, -0.0008101478845396468, -9.117596531090263e-05, -2.170172723069609e-05, 0.00021981346839535656]]}, "unique_id": "837f17d024a2dd2d2e22dfcae5a99038", "user": "mse-gucc"}, "ids": [1], "nextid": 2}