{"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": 20.635544183634057, "energy": -664.239402, "forces": {"__ndarray__": [[96, 3], "float64", [-0.006213, 0.004808, 0.00579, -0.007895, 0.005936, -9.6e-05, -0.012532, 9.3e-05, 0.002847, -0.007888, -0.0024, 0.009139, -0.009279, 0.00158, -0.00711, -0.003034, 0.006576, 0.009747, -0.004626, 0.007857, -0.005702, 0.000284, 0.010371, 0.002246, -0.013271, -0.005146, -2.2e-05, -0.002067, 0.001934, 0.002237, -0.000916, 0.000877, 0.00178, -0.000401, 0.003, -0.003244, -0.000381, -0.004366, 0.003252, 0.002238, -0.000653, -0.002934, 0.002895, 0.00073, 0.002186, 0.001874, 0.000343, -0.001634, 0.000217, -0.000417, 0.001531, 0.001568, -0.000745, -0.003376, -0.000673, 0.000804, 0.00596, 0.00018, -0.003675, 0.001754, -0.000575, 0.000683, 0.004079, -0.000684, -0.00343, -0.001506, 0.000724, 0.003456, -0.003824, 0.001893, 0.001356, -0.003297, 0.003171, -0.004936, 0.004298, 0.005571, 0.000299, -0.002986, 0.000694, -0.004436, -0.004769, -0.000591, -0.000433, -0.00091, 0.00053, 0.000449, 0.00096, -0.000369, 0.000201, -0.001388, 0.003819, -0.004109, -0.008399, 0.009209, 0.001591, 0.003022, 0.007632, 0.000635, 0.00199, 0.001742, -0.006443, 0.001008, 0.003575, -0.001959, -0.004903, 0.002088, -0.011471, 0.000181, 0.000974, 0.002959, 0.012703, -0.007942, -0.008851, -0.004766, -0.001165, -0.013275, 0.021519, 0.005029, 0.007476, -0.009213, 0.013857, 0.015325, -0.001676, -0.012277, -0.010379, -0.022993, 0.00155, -0.004973, 0.006347, 0.001536, -0.004878, -0.000178, 0.009014, 0.001526, -0.00173, -0.003939, 0.003122, -0.010692, 0.004514, 0.017352, 0.00761, 0.002163, -0.003621, 0.007439, 0.001485, 0.001855, 0.001367, -0.000684, -0.000254, -0.006668, 0.001327, 0.001168, -0.003654, -0.001807, -0.002549, 0.005455, -0.003671, -0.000286, -0.003909, -0.002129, 0.002102, 0.00212, 0.000703, 0.005171, -0.003709, 0.003174, 0.008561, 0.002124, -0.00327, -0.000383, -0.003064, 0.000111, -0.001039, 0.009498, -0.003996, -0.009933, -0.003925, 0.002771, 0.006952, -0.008424, -0.005673, -0.005685, -0.011995, -0.012483, -0.010904, -0.002017, 0.000666, -0.007373, 0.013333, 0.004795, 0.01309, -0.010634, 0.0053, 0.003147, 0.013647, 0.007889, 0.012567, -0.002493, -0.011605, -0.003145, -0.008554, 0.002691, 0.01507, -0.003823, -0.00152, 0.012288, -0.007843, 0.001631, 0.003307, 0.013692, -0.010704, -0.008993, -0.003138, -0.005448, -0.000409, 0.014256, -0.004594, -0.003644, 0.001024, 0.002318, 0.005503, 0.000888, -0.003892, -0.0004, 0.000557, 0.000416, 0.001671, 0.021304, -0.015086, -0.020155, 0.007735, 0.00029, 0.000151, 0.020901, 0.00846, 0.019297, -0.005652, -0.011566, -0.00047, -0.021775, 0.000231, 0.01541, -0.016324, 0.004301, -0.003104, -0.00887, 0.001674, -0.0086, 0.001899, 0.006314, 0.001724, 0.001496, 0.001339, -0.005433, -0.00279, 0.001662, 0.001481, -0.002191, -0.000567, -0.009366, 0.008205, 0.006748, -0.002041, 0.006739, 0.00436, 0.00177, -0.003467, 0.001755, 0.001931, -0.002424, 0.009466, -0.003137, -0.004143, 0.013269, 0.00613, -0.013473, 0.0036, -0.002893, 0.002848, -0.000335, -0.009883, -0.004421, 0.001798, -0.00954, -0.003398, 0.006667, -0.011467, 0.01141]]}, "free_energy": -664.23940205, "key_value_pairs": {"perms_num": 6}, "mtime": 25.58667000400362, "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", [10.16222, 14.22319, 12.5156, 7.175, 12.05286, 6.53775, 6.03221, 8.53891, 12.5127, 8.11575, 10.01721, 14.67496, 5.76355, 9.14386, 7.40246, 9.40103, 11.78588, 14.67547, 9.50536, 14.29127, 7.40475, 10.43467, 14.96681, 9.26385, 5.40937, 8.05053, 9.26315, 8.58265, 11.03077, 5.22368, 12.28155, 13.71769, 12.62188, 7.17, 6.68117, 12.62019, 11.43651, 11.07099, 14.76381, 12.50261, 14.35364, 9.17871, 11.04811, 13.29715, 6.26887, 9.42612, 8.30339, 14.76277, 7.18877, 7.98461, 6.2669, 6.63311, 6.27341, 9.17661, 10.77782, 11.38659, 5.365, 12.97406, 11.77491, 13.46703, 8.92212, 8.83285, 5.3645, 13.48651, 13.35358, 10.78234, 9.23042, 6.62429, 13.46629, 7.88822, 5.64816, 10.78081, 11.41254, 8.97431, 14.76135, 12.82036, 13.30841, 7.38931, 7.72604, 6.29582, 7.38745, 12.81213, 7.95593, 13.58994, 13.98903, 11.57596, 7.43438, 9.73438, 5.72118, 7.43278, 11.05142, 7.1159, 6.31365, 14.65282, 11.0442, 9.48596, 14.09499, 9.32793, 12.40376, 11.90402, 6.3128, 12.40293, 13.0687, 9.89304, 6.31456, 10.4452, 5.2528, 9.48405, 8.26485, 12.14468, 11.78551, 6.80177, 10.53697, 10.54704, 7.42079, 10.98669, 11.7853, 7.89159, 12.43116, 9.32961, 8.50161, 12.87341, 10.5483, 7.03529, 11.2538, 9.32892, 9.72201, 13.45784, 10.57897, 8.4953, 12.56708, 8.12594, 9.33462, 12.26343, 12.60613, 7.63801, 9.93259, 12.60619, 7.09214, 10.63721, 8.12511, 6.62515, 9.19544, 10.57632, 10.29618, 13.26168, 11.97537, 7.90294, 11.52353, 7.18917, 6.98808, 8.71011, 11.9732, 8.64415, 9.98495, 13.70808, 6.71634, 9.20282, 7.95353, 9.59536, 11.29269, 13.70896, 9.74387, 13.36666, 7.9556, 10.43153, 13.86653, 9.33136, 6.4547, 8.39378, 9.32906, 8.88856, 10.80828, 6.25425, 11.78975, 12.91552, 12.0566, 7.78019, 7.39748, 12.05466, 11.0888, 10.81539, 13.7537, 11.93581, 13.42299, 9.31703, 10.83106, 12.62035, 7.10639, 9.56153, 8.71337, 13.75263, 7.76407, 8.40096, 7.10497, 7.34238, 7.10066, 9.31492, 10.40335, 11.27418, 6.40229, 12.11455, 11.54909, 12.80479, 8.91338, 9.22385, 6.40168, 12.5264, 12.81606, 10.64928, 9.18001, 7.51126, 12.8033, 8.10271, 6.7273, 10.64685, 11.08446, 9.21313, 13.74227, 12.18938, 12.61345, 7.95688, 8.19065, 7.11113, 7.95545, 10.27511, 8.97207, 6.94674, 12.87167, 11.37138, 10.56708, 11.06328, 10.05726, 6.94727, 9.5834, 6.84512, 10.56514, 12.65291, 10.70036, 11.70788, 10.15323, 7.25958, 11.70642, 12.14791, 8.43907, 12.86109, 13.07971, 11.30506, 7.98707, 9.71135, 6.6697, 7.98561, 10.75244, 7.59861, 7.26552, 13.57657, 10.79846, 9.38749, 13.08817, 9.29634, 11.94137, 11.62288, 7.28026, 11.94057, 12.5173, 10.0286, 7.26657, 10.34686, 6.35236, 9.38589, 12.73283, 8.87997, 8.22317, 13.09593, 8.61054, 10.59628, 11.68469, 7.05247, 9.40537, 12.27826, 7.48509, 10.5955, 11.91107, 7.74832, 8.22246, 13.32413, 9.30994, 9.40678]]}, "stress": {"__ndarray__": [[6], "float64", [0.00012309504298066963, 0.00010349670432539618, 0.00012749530691441731, 9.824135364140249e-06, 1.5404044522679882e-05, 3.1419756939696325e-05]]}, "unique_id": "ca2b534941f98e1879b355e0b38e5897", "user": "mse-gucc"}, "ids": [1], "nextid": 2}