{"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": 20.636173925272146, "energy": -594.90056574, "forces": {"__ndarray__": [[78, 3], "float64", [0.007767, 0.001087, -0.003047, 0.000851, -0.005988, -0.001368, -0.000428, -0.001295, 0.001799, -0.001032, 0.000625, 0.000683, 0.002551, 0.003603, 0.001294, 0.002318, 0.005747, -0.000236, 0.002915, -0.006273, 0.004597, -0.003089, -0.000254, 0.007616, 0.001472, 0.000953, 0.002671, -0.001472, -0.000953, -0.002671, 0.003089, 0.000254, -0.007616, -0.002318, -0.005747, 0.000236, -0.002915, 0.006273, -0.004597, -0.002551, -0.003603, -0.001294, 0.001032, -0.000625, -0.000683, 0.000428, 0.001295, -0.001799, -0.007767, -0.001087, 0.003047, -0.000851, 0.005988, 0.001368, 0.005527, -0.001196, -0.000782, 0.000856, 0.00042, -0.001181, 0.00287, 0.00109, -0.00714, 0.010991, -0.002492, -0.004302, 0.003528, 0.003456, 0.001436, -0.007743, 8.3e-05, -0.003185, -0.007712, 5.7e-05, 0.007651, -0.003991, 0.000163, -0.000932, -0.008102, -0.004194, 0.000903, -0.006532, -0.000128, -0.005849, 0.004607, -0.007075, 0.000222, -0.005942, 0.00494, 0.001572, 0.003084, 0.003375, -0.007218, 0.00082, 0.001266, -0.000856, 0.001238, 0.003137, -0.004399, 0.000417, 0.005327, 0.002963, 0.003859, 0.000523, -0.000335, 0.00401, -0.002927, 0.00709, -0.005403, -0.003222, -0.000531, 0.006742, -0.003246, -0.003101, -0.003643, 0.000835, 0.001452, 0.001992, 0.00248, -0.003919, 0.00589, 0.004733, -0.000523, 0.004275, -0.001444, -0.006806, -0.013552, 0.008463, -0.001493, -0.001488, 0.00435, -0.008209, 0.004179, -0.004653, 0.003338, -0.001459, 0.000465, -0.004609, -0.006513, -0.001453, 0.004443, 0.006076, 0.001139, -0.005457, 0.001459, -0.000465, 0.004609, 0.006513, 0.001453, -0.004443, 0.013552, -0.008463, 0.001493, -0.006076, -0.001139, 0.005457, -0.004179, 0.004653, -0.003338, 0.001488, -0.00435, 0.008209, -0.001992, -0.00248, 0.003919, -0.004275, 0.001444, 0.006806, -0.00589, -0.004733, 0.000523, -0.00401, 0.002927, -0.00709, 0.003643, -0.000835, -0.001452, -0.000417, -0.005327, -0.002963, -0.006742, 0.003246, 0.003101, -0.003859, -0.000523, 0.000335, 0.005403, 0.003222, 0.000531, -0.00082, -0.001266, 0.000856, -0.001238, -0.003137, 0.004399, -0.003084, -0.003375, 0.007218, 0.008102, 0.004194, -0.000903, 0.005942, -0.00494, -0.001572, -0.004607, 0.007075, -0.000222, 0.003991, -0.000163, 0.000932, 0.006532, 0.000128, 0.005849, 0.007712, -5.7e-05, -0.007651, -0.00287, -0.00109, 0.00714, 0.007743, -8.3e-05, 0.003185, -0.003528, -0.003456, -0.001436, -0.010991, 0.002492, 0.004302, -0.005527, 0.001196, 0.000782, -0.000856, -0.00042, 0.001181]]}, "free_energy": -595.16107927, "key_value_pairs": {"perms_num": 2}, "mtime": 25.14343524269164, "numbers": {"__ndarray__": [[78], "int32", [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__": [[78, 3], "float64", [7.34402, 13.34465, 12.52856, 5.15488, 10.93175, 10.70773, 6.05445, 11.54684, 12.68911, 5.76006, 11.06948, 7.53527, 7.36881, 12.09502, 6.32025, 8.21163, 10.14771, 14.65172, 5.89798, 8.85655, 7.45077, 11.09715, 13.33656, 6.49319, 9.61008, 8.37241, 14.73238, 10.38992, 11.62759, 5.26762, 8.90285, 6.66344, 13.50681, 11.78837, 9.85229, 5.34828, 14.10202, 11.14345, 12.54923, 12.63119, 7.90498, 13.67975, 14.23994, 8.93052, 12.46473, 13.94555, 8.45316, 7.31089, 12.65598, 6.65535, 7.47144, 14.84512, 9.06825, 9.29227, 7.84395, 12.51852, 11.98815, 6.25111, 10.79497, 10.63973, 6.89816, 11.27094, 12.03017, 7.71895, 12.45656, 9.41495, 8.24896, 12.99882, 10.60234, 6.80166, 11.41717, 9.38372, 9.60257, 13.39605, 10.58805, 8.44899, 12.53167, 8.16473, 9.22719, 12.26626, 12.5876, 7.56442, 10.01979, 12.58654, 6.72781, 10.79677, 7.99476, 6.62456, 9.32475, 10.56638, 10.21991, 12.96183, 11.81862, 7.86185, 11.56113, 7.15501, 7.30933, 8.92147, 11.77886, 8.63965, 10.00683, 13.64083, 6.77959, 9.23065, 8.00492, 9.58549, 11.13806, 13.27522, 9.73892, 12.98948, 8.15124, 10.34463, 13.40898, 9.38357, 6.81189, 8.62194, 9.4066, 9.02109, 10.73349, 6.66393, 11.56197, 12.51364, 11.81015, 8.04075, 7.71863, 11.83601, 10.948, 10.64711, 13.20444, 11.71328, 12.95091, 9.38188, 10.82112, 12.51554, 7.18188, 9.6002, 8.72105, 13.6834, 8.03914, 8.60324, 7.42537, 7.67549, 7.47516, 9.4154, 10.3998, 11.27895, 6.3166, 11.96086, 11.39676, 12.57463, 9.052, 9.35289, 6.79556, 12.32451, 12.52484, 10.5846, 9.17888, 7.48446, 12.81812, 8.28672, 7.04909, 10.61812, 10.97891, 9.26651, 13.33607, 11.95925, 12.28137, 8.16399, 8.43803, 7.48636, 8.18985, 10.41451, 8.86194, 6.72478, 13.18811, 11.37806, 10.5934, 11.36035, 9.99317, 6.35917, 9.65537, 6.59102, 10.61643, 13.22041, 10.76935, 11.99508, 10.26108, 7.01052, 11.84876, 12.13815, 8.43887, 12.84499, 12.69067, 11.07853, 8.22114, 9.78009, 7.03817, 8.18138, 10.77281, 7.73374, 7.4124, 13.37544, 10.67525, 9.43362, 13.27219, 9.20323, 12.00524, 11.55101, 7.46833, 11.83527, 12.43558, 9.98021, 7.41346, 10.39743, 6.60395, 9.41195, 13.10184, 8.72906, 7.96983, 13.19834, 8.58283, 10.61628, 11.75104, 7.00118, 9.39766, 12.28105, 7.54344, 10.58505, 12.15605, 7.48148, 8.01185, 13.74889, 9.20503, 9.36027]]}, "stress": {"__ndarray__": [[6], "float64", [8.316186759326853e-05, 7.189594362104926e-05, 9.878436493535432e-05, -4.668648826160677e-06, 1.5029553975126888e-05, -2.2793991327725658e-05]]}, "unique_id": "8cac0517f9ee1a29c417c2988853bb5d", "user": "mse-gucc"}, "ids": [1], "nextid": 2}