{"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": 20.63616616304036, "energy": -612.14744667, "forces": {"__ndarray__": [[84, 3], "float64", [0.003145, -0.005267, -0.001817, 0.00583, -0.001049, -0.000146, 0.000845, -0.000102, -0.001117, 0.008194, -0.002811, -0.004758, -0.002057, 0.00361, -0.007676, 0.004085, -0.001524, 0.003378, 0.001693, 0.000787, -0.002289, 0.005893, 0.002907, 0.004505, -0.00774, 0.003208, -0.001251, -0.002052, -0.001805, 0.002667, -0.004142, -0.006867, 0.003941, -0.00213, -0.002025, -0.000654, 0.00213, 0.002025, 0.000654, 0.004142, 0.006867, -0.003941, 0.002052, 0.001805, -0.002667, 0.00774, -0.003208, 0.001251, -0.001693, -0.000787, 0.002289, -0.005893, -0.002907, -0.004505, -0.004085, 0.001524, -0.003378, 0.002057, -0.00361, 0.007676, -0.008194, 0.002811, 0.004758, -0.000845, 0.000102, 0.001117, -0.003145, 0.005267, 0.001817, -0.00583, 0.001049, 0.000146, 0.003959, -0.0074, 0.004003, -0.00094, 0.002733, -0.000159, -0.000407, 0.009373, -0.002515, -0.000828, -0.001118, -0.00789, 0.007911, -0.004857, -0.009984, 0.003764, -0.006869, 0.009598, -0.002654, -0.017769, 0.006353, -0.006912, -0.001474, 0.005554, 0.002289, 0.001238, -0.010395, 0.013506, -0.004233, 0.003743, 0.004177, -0.003344, -0.009377, 0.004129, -0.001493, 0.003428, -0.001894, -0.003334, -0.002675, 0.000348, -0.007394, -0.003351, -0.004437, 0.003572, -0.001569, 0.000778, 0.001282, -0.001084, -0.005151, 0.002907, 0.007365, 0.001797, -0.000943, -0.002759, 0.00656, -0.003383, 0.014282, -0.010638, 0.002672, -0.007803, 0.009055, 0.002115, 0.001088, -0.014049, 0.009084, 0.013098, -0.005516, -0.014723, 0.002646, 0.002027, 0.01131, -0.010933, -0.009827, 0.002374, 0.004608, 0.000134, -0.014893, -0.002889, -0.002737, -0.001798, -0.003614, -0.012461, -0.002325, -0.000558, 0.011056, -0.001988, 0.008912, -0.003271, 0.00183, 0.00493, 0.012461, 0.002325, 0.000558, -0.011056, 0.001988, -0.008912, 0.009827, -0.002374, -0.004608, 0.003271, -0.00183, -0.00493, 0.002737, 0.001798, 0.003614, -0.000134, 0.014893, 0.002889, 0.014049, -0.009084, -0.013098, -0.002027, -0.01131, 0.010933, 0.005516, 0.014723, -0.002646, -0.001797, 0.000943, 0.002759, -0.009055, -0.002115, -0.001088, -0.000778, -0.001282, 0.001084, 0.010638, -0.002672, 0.007803, 0.005151, -0.002907, -0.007365, -0.00656, 0.003383, -0.014282, -0.000348, 0.007394, 0.003351, 0.004437, -0.003572, 0.001569, 0.001894, 0.003334, 0.002675, -0.002289, -0.001238, 0.010395, -0.004129, 0.001493, -0.003428, -0.004177, 0.003344, 0.009377, 0.006912, 0.001474, -0.005554, -0.013506, 0.004233, -0.003743, 0.002654, 0.017769, -0.006353, 0.000407, -0.009373, 0.002515, -0.003764, 0.006869, -0.009598, -0.007911, 0.004857, 0.009984, 0.000828, 0.001118, 0.00789, -0.003959, 0.0074, -0.004003, 0.00094, -0.002733, 0.000159]]}, "free_energy": -612.44473049, "key_value_pairs": {"perms_num": 6}, "mtime": 25.58503485553276, "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", [7.13103, 13.16597, 12.67049, 5.33486, 11.21456, 10.76418, 7.62749, 14.32252, 10.72565, 7.75442, 13.6733, 7.54257, 5.2502, 8.90984, 10.91018, 7.30814, 11.75882, 6.32888, 8.15237, 9.84082, 14.51547, 5.74169, 9.12613, 7.45443, 9.5796, 11.65316, 14.65667, 7.1262, 6.74443, 12.44819, 10.96511, 13.21009, 6.23958, 7.35514, 7.89702, 6.33462, 12.64486, 12.10298, 13.66538, 9.03489, 6.78991, 13.76042, 12.8738, 13.25557, 7.55181, 10.4204, 8.34684, 5.34333, 11.84763, 10.15918, 5.48453, 14.25831, 10.87387, 12.54557, 12.69186, 8.24118, 13.67112, 14.7498, 11.09016, 9.08982, 12.24558, 6.3267, 12.45743, 12.37251, 5.67748, 9.27435, 12.86897, 6.83403, 7.32951, 14.66514, 8.78544, 9.23582, 7.79396, 12.53558, 12.04469, 6.3502, 10.79144, 10.65299, 7.23523, 11.16482, 11.81855, 7.67919, 12.55642, 9.41943, 8.06884, 13.30988, 10.65813, 6.98615, 11.34518, 9.41709, 9.57947, 13.31642, 10.57443, 8.26546, 12.81325, 8.02512, 9.19039, 12.31883, 12.63096, 7.69641, 10.01036, 12.43663, 7.06895, 10.68176, 8.20053, 6.28979, 9.21771, 10.66935, 10.16519, 12.79918, 11.75404, 7.88788, 11.50472, 7.23538, 7.23685, 8.84648, 11.8182, 8.68741, 9.97564, 13.5575, 6.70755, 9.24491, 7.98523, 9.60121, 11.25719, 13.61935, 9.75268, 13.04632, 8.09933, 10.31697, 13.23084, 9.36309, 6.7441, 8.59874, 9.37178, 9.07665, 10.68214, 6.8496, 11.53862, 12.43728, 11.79161, 7.83162, 7.48323, 12.02273, 10.99339, 10.70505, 13.28504, 11.68696, 12.87618, 9.36686, 10.80847, 12.54544, 7.1128, 9.63107, 8.82939, 13.28599, 7.84187, 8.45661, 7.15593, 7.75383, 7.63655, 9.43182, 10.36893, 11.17061, 6.71401, 12.15813, 11.54339, 12.84407, 9.00661, 9.29495, 6.71496, 12.24617, 12.36345, 10.56818, 9.19153, 7.45456, 12.8872, 8.31304, 7.12382, 10.63314, 10.92335, 9.31786, 13.1504, 12.16838, 12.51677, 7.97727, 8.46138, 7.56272, 8.20839, 10.39879, 8.74281, 6.38065, 13.2559, 11.40126, 10.62822, 11.31259, 10.02436, 6.4425, 9.68303, 6.76916, 10.63691, 13.29245, 10.75509, 12.01477, 10.24732, 6.95368, 11.90067, 12.11212, 8.49528, 12.76462, 12.76315, 11.15352, 8.1818, 9.83481, 7.20082, 8.24596, 10.80961, 7.68117, 7.36904, 13.71021, 10.78229, 9.33065, 12.93105, 9.31824, 11.79947, 11.73454, 7.18675, 11.97488, 12.30359, 9.98964, 7.56337, 10.42053, 6.68358, 9.42557, 12.76477, 8.83518, 8.18145, 13.01385, 8.65482, 10.58291, 11.93116, 6.69012, 9.34187, 12.32081, 7.44358, 10.58057, 12.20604, 7.46442, 7.95531, 13.6498, 9.20856, 9.34701]]}, "stress": {"__ndarray__": [[6], "float64", [0.0001405213364601357, 0.0001744252140319335, 0.00016333405231523895, 6.772037401583335e-06, 1.0111244783930878e-05, 1.3569040839670204e-05]]}, "unique_id": "41b85b291c22d7def965f5d7fd1bdf0b", "user": "mse-gucc"}, "ids": [1], "nextid": 2}