{"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": 20.63555603638113, "energy": -654.9274929, "forces": {"__ndarray__": [[96, 3], "float64", [0.001787, -0.001503, -0.002804, 0.003969, -0.002415, 0.003147, 0.004369, 0.002743, 0.005368, 0.000518, -0.005137, 0.0014, -0.004255, -0.000194, 0.000637, 0.002179, 0.005591, -0.003736, 0.000505, -0.003453, 0.007267, -0.002493, -0.004538, -0.00114, -0.002571, -0.001347, -0.003325, -0.001892, -0.001814, 0.002704, -0.000591, 0.004603, -0.001363, 0.001853, -0.001387, 0.002386, -0.001416, 0.002603, 0.006646, 0.003569, 0.001154, 0.002567, 0.004565, 0.002741, -0.000172, 0.006332, -0.005774, 0.00158, 0.002196, 0.000976, -0.000433, 0.003408, -0.003461, -0.004948, -0.006332, 0.005774, -0.00158, -0.002196, -0.000976, 0.000433, -0.003408, 0.003461, 0.004948, -0.004565, -0.002741, 0.000172, 0.001416, -0.002603, -0.006646, -0.003569, -0.001154, -0.002567, -0.001853, 0.001387, -0.002386, 0.000591, -0.004603, 0.001363, 0.002571, 0.001347, 0.003325, 0.001892, 0.001814, -0.002704, 0.002493, 0.004538, 0.00114, -0.000505, 0.003453, -0.007267, -0.000518, 0.005137, -0.0014, -0.002179, -0.005591, 0.003736, 0.004255, 0.000194, -0.000637, -0.001787, 0.001503, 0.002804, -0.004369, -0.002743, -0.005368, -0.003969, 0.002415, -0.003147, 0.011576, 0.00242, -0.017631, 0.000555, 0.001416, -0.002306, 0.003423, -0.013823, -0.005302, -0.001524, -0.003414, -0.009434, -0.008708, -0.011366, 0.02039, 0.00282, 0.003004, 0.003051, 0.003485, -0.003523, -0.000375, 0.000541, -0.008493, 0.004734, 0.006883, -0.002241, 0.001877, -0.005204, -0.001328, -0.001286, 0.003975, 0.000889, 0.002948, 0.002758, 0.002625, 0.006459, -0.007564, -0.011289, 0.000414, 0.007389, 0.007165, 0.002477, 0.002485, 0.00517, -0.004396, 0.009903, -0.001012, -0.000718, 0.000762, -0.000428, 0.002774, 0.002579, 0.009551, -0.00382, 0.003324, 0.000662, 0.004524, -0.000143, -0.001407, 0.002515, 0.001312, -0.001868, -0.005596, 0.006878, 0.003394, -0.006524, -0.00492, 0.006832, 0.003095, 0.004371, -0.002466, -0.002604, 5.9e-05, -0.008388, -0.004129, -0.00444, -0.005323, -0.000983, 0.00459, -0.007145, -0.014316, 0.009007, -0.004845, -0.010913, -0.001375, 0.000315, 0.008393, 0.000108, 0.002849, -0.00169, -0.009007, 0.004845, 0.010913, 0.001375, -0.000315, -0.008393, -5.9e-05, 0.008388, 0.004129, -0.000108, -0.002849, 0.00169, -0.00459, 0.007145, 0.014316, 0.00444, 0.005323, 0.000983, -0.006878, -0.003394, 0.006524, -0.004371, 0.002466, 0.002604, 0.00492, -0.006832, -0.003095, -0.002579, -0.009551, 0.00382, -0.001312, 0.001868, 0.005596, -0.009903, 0.001012, 0.000718, 0.000143, 0.001407, -0.002515, -0.000762, 0.000428, -0.002774, -0.003324, -0.000662, -0.004524, -0.007389, -0.007165, -0.002477, -0.002485, -0.00517, 0.004396, 0.007564, 0.011289, -0.000414, -0.006883, 0.002241, -0.001877, -0.002758, -0.002625, -0.006459, -0.003975, -0.000889, -0.002948, -0.000541, 0.008493, -0.004734, 0.005204, 0.001328, 0.001286, -0.003485, 0.003523, 0.000375, -0.003423, 0.013823, 0.005302, -0.00282, -0.003004, -0.003051, 0.008708, 0.011366, -0.02039, 0.001524, 0.003414, 0.009434, -0.011576, -0.00242, 0.017631, -0.000555, -0.001416, 0.002306]]}, "free_energy": -654.9276879, "key_value_pairs": {"perms_num": 6}, "mtime": 25.10032953522773, "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", [6.05124, 11.59329, 12.2526, 6.95728, 13.70333, 9.34408, 5.48227, 11.84062, 9.13494, 8.9374, 12.9312, 13.70001, 6.83264, 10.02315, 13.73372, 5.18084, 9.29598, 10.7605, 10.42512, 14.29737, 12.43102, 5.94098, 8.33168, 12.54816, 5.89406, 9.26786, 7.43525, 9.78459, 13.99381, 7.31094, 10.36192, 14.84141, 9.36529, 5.46476, 7.88439, 9.15702, 8.38933, 11.04194, 5.55589, 7.45709, 6.81753, 12.77906, 12.52788, 14.30328, 9.07833, 9.30831, 8.35961, 14.62723, 7.44184, 7.82425, 6.54265, 6.92616, 6.29758, 8.92505, 10.69169, 11.64039, 5.37277, 12.55816, 12.17575, 13.45735, 13.07384, 13.70242, 11.07495, 7.47212, 5.69672, 10.92167, 11.61067, 8.95806, 14.44411, 12.54291, 13.18247, 7.22094, 14.53524, 12.11561, 10.84298, 9.63808, 5.15859, 10.63471, 14.10594, 10.73214, 12.56475, 10.21541, 6.00619, 12.68906, 14.05902, 11.66832, 7.45184, 9.57488, 5.70263, 7.56898, 11.0626, 7.0688, 6.29999, 14.81916, 10.70402, 9.2395, 13.16736, 9.97685, 6.26628, 13.94876, 8.40671, 7.7474, 14.51773, 8.15938, 10.86506, 13.04272, 6.29667, 10.65592, 8.06421, 12.26861, 11.80826, 6.78657, 10.62324, 10.50171, 7.02626, 11.18735, 11.88194, 7.52261, 12.75853, 9.38879, 8.4128, 12.78687, 10.59003, 6.5281, 11.52095, 9.36504, 9.76406, 13.21534, 10.57509, 8.43474, 12.5548, 8.21365, 9.21414, 12.42727, 12.7601, 7.37773, 9.95002, 12.76894, 7.21261, 10.6105, 8.39589, 6.28733, 9.22318, 10.61301, 10.29294, 13.28704, 11.97254, 8.17558, 11.33549, 7.64881, 6.82204, 8.69058, 11.99846, 8.83067, 9.89718, 13.05882, 6.79856, 9.22289, 8.07799, 9.67166, 11.03859, 13.07479, 9.79726, 13.16527, 8.06328, 10.44764, 13.73424, 9.3657, 6.44569, 8.34444, 9.34056, 8.92874, 10.78302, 6.48119, 11.47228, 12.47045, 11.64609, 7.85015, 7.52454, 12.00658, 10.98088, 10.69608, 13.27653, 11.98049, 13.37245, 9.28089, 10.76662, 12.11881, 7.56772, 9.56709, 8.71297, 13.59951, 7.9327, 8.45881, 7.32294, 7.48908, 7.16161, 9.35802, 10.43291, 11.28703, 6.40049, 12.0673, 11.54119, 12.67706, 9.01912, 9.30392, 6.72347, 12.51092, 12.83839, 10.64198, 9.23338, 7.88119, 12.43228, 8.01951, 6.62755, 10.71911, 11.07126, 9.21698, 13.51881, 12.14985, 12.47546, 7.99342, 8.52772, 7.52955, 8.35391, 10.32834, 8.96141, 6.92521, 13.55431, 11.65556, 10.65944, 11.16933, 10.10282, 6.94118, 9.55236, 6.26576, 10.6343, 13.20144, 10.77711, 11.92201, 10.20274, 6.83473, 11.93672, 11.82442, 8.66451, 12.35119, 13.17796, 11.30942, 8.00154, 9.70706, 6.71296, 8.02746, 10.78586, 7.57273, 7.2399, 13.71267, 10.77682, 9.38699, 12.78739, 9.3895, 11.60411, 11.56526, 7.4452, 11.78635, 12.62227, 10.04998, 7.23106, 10.23594, 6.78466, 9.42491, 12.97374, 8.81265, 8.11806, 13.4719, 8.47905, 10.63496, 11.5872, 7.21313, 9.40997, 12.47739, 7.24147, 10.61121, 11.93579, 7.73139, 8.19174, 13.21343, 9.37676, 9.49829]]}, "stress": {"__ndarray__": [[6], "float64", [9.341042557796884e-05, 0.00010812790409680158, 0.00017582331207613138, -5.242867665741937e-06, -5.617358213294932e-08, 7.5335015149410936e-06]]}, "unique_id": "9752817a81f42622063e3186b1a4dfa8", "user": "mse-gucc"}, "ids": [1], "nextid": 2}