{"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": 20.635550573273424, "energy": -664.38776384, "forces": {"__ndarray__": [[96, 3], "float64", [-0.011549, -0.015745, -0.002933, -0.009385, 0.02118, 0.005605, -0.013104, -0.004363, -0.008849, -0.007313, -0.008439, 0.004997, -0.024819, 0.013687, 0.016783, 0.002613, -0.003446, 0.018883, 0.001183, -0.004984, 0.004152, -0.004981, 0.002427, 0.018993, 0.00843, -0.006072, -0.001134, 0.000733, -0.004901, 0.006714, 0.004972, 0.000417, -0.007002, 0.003411, 0.004333, 0.00742, -0.02069, -0.007709, -0.006067, 0.020548, 0.027936, -0.000213, 0.016456, -0.010296, 0.030324, -0.008896, 0.013462, 0.006449, -0.001267, -0.006186, 0.023302, 0.006428, 0.002127, 0.003376, 0.001267, 0.006186, -0.023302, -0.006428, -0.002127, -0.003376, -0.016456, 0.010296, -0.030324, 0.008896, -0.013462, -0.006449, -0.020548, -0.027936, 0.000213, -0.004972, -0.000417, 0.007002, 0.02069, 0.007709, 0.006067, -0.00843, 0.006072, 0.001134, -0.000733, 0.004901, -0.006714, -0.003411, -0.004333, -0.00742, 0.004981, -0.002427, -0.018993, -0.001183, 0.004984, -0.004152, 0.024819, -0.013687, -0.016783, -0.002613, 0.003446, -0.018883, 0.007313, 0.008439, -0.004997, 0.013104, 0.004363, 0.008849, 0.009385, -0.02118, -0.005605, 0.011549, 0.015745, 0.002933, -0.005774, 0.009373, 0.015579, 0.010557, 0.029707, 0.006885, 0.006795, 0.028494, 0.01522, 0.026336, 0.021286, 0.007574, -0.001495, -0.009043, -0.004464, -0.001965, 0.027697, -0.004946, -0.022075, 0.033414, 0.018675, 0.000448, -0.031208, -0.019246, 0.013234, -0.01659, 0.040021, 0.010118, 0.021075, -0.004449, 0.007225, -0.004011, -0.008928, 0.005288, 0.010076, -0.022187, -0.000264, -0.003343, -0.030532, 0.023394, -0.003387, -0.021728, -0.032332, 0.003969, -0.012984, 0.009403, -0.007064, 0.026709, -0.025385, -0.023467, -0.005827, -0.02305, -0.011816, -0.004537, 0.009718, 0.042534, -0.026313, 0.018724, -0.01473, 0.017598, 0.004561, -0.001333, 0.004696, -0.006982, -0.001188, -0.014266, -0.033649, 0.034879, 0.009326, -0.006666, 0.003273, -0.022562, 0.045061, 0.023038, -0.003251, 0.019733, -0.00596, 0.018274, 0.012218, -0.018641, -0.00258, -0.00376, -0.008586, -0.009531, -0.016468, 0.020851, 0.013892, -0.009968, -0.020438, -0.014226, 0.00376, 0.008586, 0.009531, 0.016468, -0.020851, -0.013892, -0.045061, -0.023038, 0.003251, 0.009968, 0.020438, 0.014226, -0.012218, 0.018641, 0.00258, -0.019733, 0.00596, -0.018274, 0.006982, 0.001188, 0.014266, 0.006666, -0.003273, 0.022562, 0.033649, -0.034879, -0.009326, 0.02305, 0.011816, 0.004537, -0.004561, 0.001333, -0.004696, -0.009403, 0.007064, -0.026709, -0.018724, 0.01473, -0.017598, 0.025385, 0.023467, 0.005827, -0.009718, -0.042534, 0.026313, -0.023394, 0.003387, 0.021728, 0.032332, -0.003969, 0.012984, 0.000264, 0.003343, 0.030532, -0.013234, 0.01659, -0.040021, -0.005288, -0.010076, 0.022187, -0.007225, 0.004011, 0.008928, -0.000448, 0.031208, 0.019246, -0.010118, -0.021075, 0.004449, 0.022075, -0.033414, -0.018675, -0.006795, -0.028494, -0.01522, 0.001965, -0.027697, 0.004946, 0.001495, 0.009043, 0.004464, -0.026336, -0.021286, -0.007574, 0.005774, -0.009373, -0.015579, -0.010557, -0.029707, -0.006885]]}, "free_energy": -664.38776384, "key_value_pairs": {"perms_num": 6}, "mtime": 25.695952848881067, "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", [7.03988, 13.73197, 8.86952, 7.41969, 14.04849, 11.2723, 5.50128, 11.78834, 9.11859, 9.65146, 14.81439, 10.46881, 8.62558, 13.15407, 13.43765, 5.18783, 9.40595, 10.68865, 10.30921, 14.28404, 12.60858, 6.22298, 8.38492, 12.71117, 7.96367, 9.94731, 14.40342, 5.87665, 9.41939, 7.51305, 9.49665, 11.63259, 14.72764, 9.56592, 14.29064, 7.63185, 5.75082, 7.56173, 9.17153, 12.34951, 13.64634, 12.20042, 11.44492, 10.63586, 14.60072, 11.45547, 13.11476, 6.51317, 9.94682, 8.47111, 14.7259, 7.21246, 7.9443, 6.35821, 10.05318, 11.52889, 5.2741, 12.78754, 12.0557, 13.64179, 8.55508, 9.36414, 5.39928, 8.54453, 6.88524, 13.48683, 7.65049, 6.35366, 7.79958, 10.50335, 8.36741, 5.27236, 14.24918, 12.43827, 10.82847, 12.03633, 10.05269, 5.59658, 14.12335, 10.58061, 12.48695, 10.43408, 5.70936, 12.36815, 13.77702, 11.61508, 7.28883, 9.69079, 5.71596, 7.39142, 11.37442, 6.84593, 6.56235, 14.81217, 10.59405, 9.31135, 10.34854, 5.18561, 9.53119, 14.49872, 8.21166, 10.88141, 12.58031, 5.95151, 8.7277, 12.96012, 6.26803, 11.13048, 8.24851, 12.09658, 11.66624, 7.03902, 10.5208, 10.20409, 7.90941, 10.853, 11.33203, 7.52075, 12.87813, 9.3735, 8.04331, 13.28357, 10.77676, 6.56314, 11.63542, 9.32504, 9.5383, 13.73235, 10.64858, 8.80479, 12.41147, 8.64896, 9.16897, 12.44821, 12.78282, 8.05159, 9.72394, 12.2382, 7.36512, 10.48118, 8.69684, 6.26821, 9.22974, 10.56369, 10.23704, 13.34611, 12.03878, 8.55048, 11.07848, 8.10137, 6.88473, 8.76859, 11.93115, 8.71286, 9.94578, 13.59454, 6.79578, 9.20642, 8.08353, 9.60958, 11.27135, 13.69484, 9.81272, 13.27869, 7.96291, 10.01992, 12.92703, 9.44653, 6.54356, 8.31097, 9.34412, 9.11357, 10.61467, 6.98736, 11.68782, 12.80304, 11.93004, 8.28747, 8.27051, 11.77801, 11.0977, 10.75463, 13.558, 11.29528, 12.23198, 9.53123, 10.85794, 12.44002, 7.14692, 9.71093, 8.74197, 13.68164, 7.82096, 8.391, 7.15831, 7.89124, 7.66227, 9.42027, 10.28907, 11.25803, 6.31836, 12.17904, 11.609, 12.84169, 8.9023, 9.24537, 6.442, 12.10876, 12.33773, 10.57973, 9.14206, 7.55998, 12.85308, 8.70472, 7.76802, 10.46877, 10.88643, 9.38533, 13.01264, 11.71253, 11.72949, 8.22199, 8.31218, 7.19696, 8.06996, 10.39042, 8.72865, 6.30516, 13.45644, 11.68903, 10.65588, 11.28714, 10.05422, 6.40546, 9.98008, 7.07297, 10.55347, 13.20422, 10.79358, 11.91647, 10.18728, 6.72131, 12.03709, 11.44952, 8.92152, 11.89863, 13.11527, 11.23141, 8.06885, 9.76296, 6.65389, 7.96122, 10.83103, 7.55179, 7.21718, 13.73179, 10.77026, 9.43631, 12.63488, 9.51882, 11.30316, 11.19521, 7.58853, 11.35104, 11.94841, 10.27606, 7.7618, 10.4617, 6.26765, 9.35142, 12.09059, 9.147, 8.66797, 13.43686, 8.36458, 10.67496, 11.95669, 6.71643, 9.22324, 12.47925, 7.12187, 10.6265, 11.75149, 7.90342, 8.33376, 12.96098, 9.4792, 9.79591]]}, "stress": {"__ndarray__": [[6], "float64", [3.104526639214333e-05, -2.5178247813813065e-05, -3.7967100012747864e-05, -4.2236292254852006e-05, -3.235598330857881e-05, -6.516135527422121e-06]]}, "unique_id": "5283e826864870a733d3d8c705e2f15f", "user": "mse-gucc"}, "ids": [1], "nextid": 2}