{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [17.913468236, 0.537506848, 0.056337005, 0.537060271, 17.865600241, 0.248813415, 0.056597552, 0.248647673, 17.884878347]]}, "ctime": 20.602624131953878, "energy": -617.59366578, "forces": {"__ndarray__": [[84, 3], "float64", [0.053823, 0.047972, 0.122615, -0.007014, -0.203415, 0.023978, -0.005194, 0.013912, -0.079854, -0.131904, 0.1274, -0.076698, 0.218274, -0.194176, -0.00203, -0.1312, -0.031979, 0.14989, 0.070027, 0.099093, 0.28995, -0.167051, -0.122566, -0.059935, 0.000119, -0.012993, 0.074058, -0.071402, 0.10295, -0.192763, 0.161939, 0.004169, 0.114834, -0.056426, 0.425081, 0.510053, -0.150947, 0.483341, -0.283801, 0.02491, -0.511016, 0.257426, -0.139148, -0.188645, 0.100188, 0.242051, -0.049071, 0.147199, 0.053888, 0.077156, -0.191779, 0.037217, -0.123405, -0.035862, -0.012856, 0.022581, 0.009362, 0.175812, 0.018338, 0.11242, -0.035665, -0.010051, 0.017732, 0.202405, -0.105244, 0.554693, 0.196269, 0.006551, -0.025367, -0.011966, -0.277233, -0.274799, -0.338546, -0.047866, -0.257913, -0.173283, 0.202196, -0.163378, 0.017017, 0.003106, -0.02072, 0.37368, -0.07824, 0.129257, 0.119, 0.160274, 0.160378, -0.053582, 0.069183, -0.097746, -0.36441, 0.203212, -0.050237, -0.160234, -0.116116, -0.001873, -0.161998, 0.355168, -0.295842, 0.018997, 0.132181, 0.110838, 0.117605, 0.080334, -0.077984, -0.265316, 0.516192, 0.057145, 0.129079, -0.006774, -0.181263, -0.350759, 0.049551, 0.21536, 0.122956, -0.313091, 0.142479, 0.111855, -0.008857, -0.021129, -0.05339, 0.121151, 0.026975, -0.045262, -0.047276, -0.046157, -0.143034, -0.18053, 0.209134, -0.263179, 0.104358, -0.268726, -0.127892, 0.128328, 0.043233, 0.227108, 0.088842, -0.375918, -0.593676, 0.538793, 0.481921, -0.466619, -0.023126, -0.146544, 0.397623, -0.020616, -0.19011, -0.064456, 0.46065, -0.209592, -0.084211, -0.455232, -0.172534, 0.065956, 0.084179, 0.151932, -0.159466, -0.028382, -0.172881, -0.300138, 0.188514, -0.113283, 0.325574, 0.240677, 0.323294, -0.389869, -0.14794, -0.053681, 0.164251, -0.202898, 0.142723, 0.223305, -0.128236, -0.181599, 0.251697, -0.206172, 0.099395, 0.183871, 0.06525, 0.486046, 0.097384, -0.42727, -0.236887, -0.389382, 0.036597, 0.165733, -0.068101, 0.007601, -0.03485, 0.388492, -0.002534, -0.125232, 0.304847, 0.207507, -0.034783, -0.246389, -0.247841, -0.330951, -0.07499, -0.010784, -0.032983, 0.391774, -0.056618, -0.133404, 0.173702, -0.2659, -0.038188, 0.103938, -0.333993, -0.182126, 0.240635, -0.279551, -0.245967, -0.203375, 0.003307, -0.094317, -0.141313, -0.078941, 0.066978, 0.206439, 0.048837, -0.261036, -0.064883, -0.255376, 0.094119, -0.149099, -0.227827, -0.150767, 0.297913, -0.185996, 0.327776, 0.434129, 0.279415, -0.289737, -0.294577, -0.14318, 0.056123, -0.120102, -0.034861, 0.167679, 0.044762, -0.114305, -0.021829, 0.218882, 0.216902, 0.339327, 0.218078, 0.085619, 0.113374, -0.174982, 0.399654, -0.060561]]}, "free_energy": -617.74763883, "key_value_pairs": {"perms_num": 1}, "mtime": 25.691518486781586, "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", [6.85902, 12.51104, 11.80568, 4.55662, 10.03458, 9.88877, 5.35942, 10.9881, 11.68355, 6.28948, 12.93508, 7.95742, 6.86535, 13.59486, 9.91032, 4.82548, 11.34025, 8.21208, 9.03371, 14.01436, 10.10771, 5.89403, 9.03965, 12.56116, 5.46277, 10.39841, 6.32745, 7.63024, 9.35674, 13.8378, 5.09247, 8.26266, 6.56056, 8.91383, 11.06588, 13.49117, 8.87673, 13.21327, 6.43867, 9.86927, 14.18491, 8.11885, 4.97527, 7.36222, 8.52267, 11.88502, 13.50201, 8.18771, 8.80901, 7.56822, 13.82993, 6.55934, 7.22463, 5.39888, 8.08326, 8.36402, 4.40018, 12.64846, 12.73333, 10.04887, 8.19935, 5.95543, 12.54466, 10.85554, 8.34016, 13.67148, 12.13146, 12.3287, 6.37055, 7.11689, 5.55002, 6.70525, 7.24029, 11.78938, 11.05761, 5.65585, 10.06959, 9.73823, 6.22036, 10.613, 11.11362, 6.82529, 12.08168, 8.40768, 7.4081, 12.647, 9.73275, 5.80099, 10.88623, 8.4181, 8.98727, 12.99619, 9.70078, 7.87669, 11.67788, 7.43651, 8.61173, 11.39893, 11.45207, 6.71742, 9.29817, 11.87909, 6.15548, 10.03746, 7.11016, 6.16995, 8.67832, 9.6286, 9.56139, 12.05576, 10.70742, 7.50904, 10.55401, 6.73794, 6.76355, 8.27912, 10.79465, 7.984, 9.27974, 12.79662, 6.05528, 8.47445, 7.05714, 8.94471, 10.48461, 12.56046, 9.1345, 12.41773, 7.15269, 9.8175, 13.10018, 8.37677, 5.99974, 7.78992, 8.45493, 8.37973, 9.91052, 5.88363, 10.9101, 11.71595, 10.78226, 7.45406, 7.07598, 10.86625, 10.3162, 9.94409, 12.36725, 11.32762, 12.57915, 8.38285, 10.14277, 11.51248, 6.52519, 8.90389, 7.97027, 12.80677, 7.14429, 7.66466, 6.21384, 7.04235, 6.71618, 8.47395, 9.73232, 10.37239, 5.87669, 11.24564, 10.59162, 11.59212, 8.26943, 8.46919, 5.48593, 11.90294, 11.9968, 9.7093, 8.50877, 6.78048, 11.87532, 7.64132, 6.35597, 9.63792, 10.40437, 8.48809, 12.68848, 11.53939, 11.71112, 7.0699, 7.61369, 6.44152, 7.11561, 9.7136, 8.04979, 5.77128, 12.54511, 10.60621, 9.66743, 10.56426, 9.18704, 5.82068, 8.98579, 5.81658, 9.69993, 12.27457, 9.89369, 10.85557, 9.57127, 6.23258, 10.92013, 11.28242, 7.81522, 11.66038, 12.16393, 10.3642, 7.27125, 9.09339, 6.19932, 7.25885, 10.07299, 6.91137, 6.50366, 12.75427, 9.90453, 8.48259, 12.27566, 8.49314, 10.89104, 10.90221, 6.66153, 10.92337, 11.7794, 9.21035, 6.5197, 9.68552, 5.75472, 8.47901, 12.17727, 8.013, 7.25022, 12.53775, 7.74947, 9.66604, 11.07633, 6.18384, 8.47757, 11.66461, 6.60669, 9.6673, 11.32325, 6.89826, 7.25145, 12.7886, 8.43736, 8.47882]]}, "stress": {"__ndarray__": [[6], "float64", [-0.0010779897656586753, -0.0007127428931211128, -0.0002173106232358774, -0.00027873955605282045, -1.8075410428557916e-05, 0.0004095678288404594]]}, "unique_id": "64eaa522bf3e4cff9704ac1b650e8505", "user": "mse-gucc"}, "ids": [1], "nextid": 2}