{"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": 20.635555443862426, "energy": -654.86470798, "forces": {"__ndarray__": [[96, 3], "float64", [0.086826, -0.008868, -0.064081, 0.012814, -0.04406, -0.03034, 0.077136, -0.006656, 0.02082, -0.006157, 0.020074, 0.001595, -0.024379, -0.025512, 0.045284, -0.017518, 0.006981, -0.040659, -0.002044, 0.018778, -0.00057, -0.014498, 0.006309, 0.003296, -0.023927, -0.036863, 0.011983, 0.012851, -0.036376, -0.030166, 0.034521, -0.031538, 0.033221, 0.047275, 0.003821, 0.003065, 0.008101, -0.004848, -0.013925, 0.011681, -0.001957, 0.002689, 0.017769, -0.013071, -0.007494, 0.004684, 0.011147, 0.012454, -0.006013, -0.001257, -0.007703, 0.004027, 0.005561, 0.008346, 0.006013, 0.001257, 0.007703, -0.004027, -0.005561, -0.008346, -0.004684, -0.011147, -0.012454, -0.008101, 0.004848, 0.013925, -0.017769, 0.013071, 0.007494, -0.011681, 0.001957, -0.002689, -0.034521, 0.031538, -0.033221, -0.047275, -0.003821, -0.003065, -0.012851, 0.036376, 0.030166, 0.017518, -0.006981, 0.040659, 0.023927, 0.036863, -0.011983, 0.014498, -0.006309, -0.003296, 0.024379, 0.025512, -0.045284, 0.002044, -0.018778, 0.00057, 0.006157, -0.020074, -0.001595, -0.086826, 0.008868, 0.064081, -0.077136, 0.006656, -0.02082, -0.012814, 0.04406, 0.03034, -0.001139, -0.007804, -0.012439, -0.064538, -0.000752, -0.0055, 0.008293, -0.048055, 0.004421, 0.003063, 0.012373, 0.047133, 0.056633, 0.064171, 0.032944, -0.001763, -0.018552, -0.052572, -0.033297, 0.03206, 0.047719, -0.03513, -0.048692, 0.042281, -0.039634, 0.061025, -0.089009, -0.051903, 0.002861, -0.029109, 0.003021, 0.01149, -0.005302, -0.009159, 0.041588, 0.039183, -0.0338, 0.024568, 0.039898, -0.033929, 0.043712, -0.013528, -0.055676, -0.031237, -0.023035, 0.043655, 0.046107, -0.030842, 0.007149, 0.02543, 0.003864, 0.091562, -0.129594, 0.038882, 0.052064, 0.038191, 0.049588, -0.006728, -0.046763, -0.055378, -0.02068, 0.016339, -0.002447, -0.025275, -0.01507, -0.0002, 0.005696, 0.022143, 0.016233, 0.002405, -0.019988, 0.020713, -0.155335, 0.022494, -0.01764, -0.04178, -0.042252, -0.00142, -0.001825, 0.010693, 0.042849, -0.007611, 0.011613, -0.036472, -0.025142, 0.026475, 0.031095, -0.011776, 0.015317, 0.018641, 0.007611, -0.011613, 0.036472, 0.025142, -0.026475, -0.031095, 0.155335, -0.022494, 0.01764, 0.011776, -0.015317, -0.018641, 0.001825, -0.010693, -0.042849, 0.04178, 0.042252, 0.00142, 0.025275, 0.01507, 0.0002, -0.002405, 0.019988, -0.020713, -0.005696, -0.022143, -0.016233, -0.091562, 0.129594, -0.038882, 0.02068, -0.016339, 0.002447, -0.043655, -0.046107, 0.030842, 0.006728, 0.046763, 0.055378, -0.007149, -0.02543, -0.003864, -0.052064, -0.038191, -0.049588, 0.033929, -0.043712, 0.013528, 0.055676, 0.031237, 0.023035, 0.0338, -0.024568, -0.039898, 0.039634, -0.061025, 0.089009, 0.009159, -0.041588, -0.039183, -0.003021, -0.01149, 0.005302, 0.03513, 0.048692, -0.042281, 0.051903, -0.002861, 0.029109, 0.033297, -0.03206, -0.047719, -0.008293, 0.048055, -0.004421, 0.001763, 0.018552, 0.052572, -0.056633, -0.064171, -0.032944, -0.003063, -0.012373, -0.047133, 0.001139, 0.007804, 0.012439, 0.064538, 0.000752, 0.0055]]}, "free_energy": -655.01137648, "key_value_pairs": {"perms_num": 2}, "mtime": 25.582440155193026, "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", [6.06635, 11.75107, 12.46676, 7.42061, 14.19522, 10.83113, 5.52703, 12.06178, 9.2909, 9.5861, 14.90576, 10.61986, 8.07795, 13.66137, 7.74588, 8.85554, 12.81921, 13.59636, 6.79625, 10.02621, 13.76921, 5.81736, 10.74447, 7.44749, 5.38689, 9.04715, 10.47273, 10.22556, 14.25587, 12.66837, 7.21836, 12.14974, 6.41199, 5.93633, 8.39958, 12.49681, 8.54822, 10.79675, 5.31847, 12.32325, 13.69696, 12.37395, 7.38343, 6.77214, 12.72265, 12.32989, 14.3154, 9.2804, 9.30071, 8.39272, 14.63332, 7.17749, 8.15881, 6.36497, 10.69929, 11.60728, 5.36668, 12.82251, 11.84119, 13.63503, 7.67011, 5.6846, 10.7196, 11.45178, 9.20325, 14.68153, 12.61657, 13.22786, 7.27735, 7.67675, 6.30304, 7.62605, 12.78164, 7.85026, 13.58801, 14.06367, 11.60042, 7.50319, 9.77444, 5.74413, 7.33163, 11.14446, 7.18079, 6.40364, 14.61311, 10.95285, 9.52727, 14.18264, 9.25553, 12.55251, 11.92205, 6.33863, 12.25412, 13.20375, 9.97379, 6.23079, 10.4139, 5.09424, 9.38014, 13.93365, 8.24893, 7.53324, 14.47297, 7.93822, 10.7091, 12.57939, 5.80478, 9.16887, 8.06132, 12.26281, 11.72353, 6.6602, 10.72643, 10.61015, 6.96207, 11.28001, 11.96303, 7.69191, 12.48619, 9.45488, 8.07847, 13.29707, 10.64649, 6.52949, 11.54743, 9.37368, 9.60278, 13.79629, 10.6355, 8.361, 12.65592, 8.14946, 9.21569, 12.36855, 12.63645, 7.37654, 9.99716, 12.82278, 6.77384, 10.74589, 8.01116, 6.47369, 9.26594, 10.61703, 10.23339, 13.36284, 12.02463, 7.80538, 11.59933, 7.16385, 6.8696, 8.7311, 12.01661, 8.82535, 9.94353, 13.13118, 7.22512, 9.34925, 8.22714, 9.69728, 11.0142, 12.98403, 9.82584, 12.7033, 8.35407, 10.38219, 13.29392, 9.47922, 7.16002, 8.68051, 9.43996, 8.87996, 10.76934, 6.37199, 11.72297, 12.86205, 11.96919, 7.84336, 7.49627, 12.02552, 11.01306, 10.6788, 13.20603, 11.88995, 13.3007, 9.34556, 10.75922, 12.19743, 7.48076, 9.5915, 8.73563, 13.6202, 7.85843, 8.44397, 7.19208, 7.76909, 7.44924, 9.41926, 10.4085, 11.26437, 6.3798, 12.14157, 11.55603, 12.80792, 8.98694, 9.3212, 6.79397, 12.23091, 12.55076, 10.58074, 9.24078, 7.80257, 12.51924, 8.11005, 6.6993, 10.65444, 11.12004, 9.23066, 13.62801, 12.15664, 12.50373, 7.97448, 8.27703, 7.13795, 8.03081, 10.30272, 8.9858, 7.01597, 12.83998, 11.31949, 10.56004, 11.17465, 10.05647, 6.86882, 9.61781, 6.70608, 10.52078, 12.77488, 10.65075, 11.77286, 10.17416, 7.2967, 11.64593, 12.19462, 8.40067, 12.83615, 13.1304, 11.2689, 7.98339, 9.76661, 6.63716, 7.97537, 10.78431, 7.63145, 7.36355, 13.52631, 10.73406, 9.38297, 13.22616, 9.25411, 11.98884, 11.639, 7.34408, 11.85054, 12.62346, 10.00284, 7.17722, 10.39722, 6.20371, 9.3645, 13.03793, 8.71999, 8.03697, 13.47051, 8.45257, 10.62632, 11.92153, 6.70293, 9.35351, 12.30809, 7.51381, 10.54512, 11.93868, 7.73719, 8.27647, 13.3398, 9.27357, 9.38985]]}, "stress": {"__ndarray__": [[6], "float64", [0.00023287070548670436, 0.00017561110076585136, 0.00040898112698262634, 3.86973565804762e-07, 2.675110811353565e-05, -4.899584663818357e-06]]}, "unique_id": "ade815ef14e4adece906671d5c556ee5", "user": "mse-gucc"}, "ids": [1], "nextid": 2}