{"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": 20.636157065710428, "energy": -612.280985, "forces": {"__ndarray__": [[84, 3], "float64", [-0.004519, 0.004156, 0.000635, -0.004874, 0.003429, 0.002784, -0.005676, 0.003977, 0.000934, -0.006467, 0.004196, 0.003078, -0.006511, 0.005323, 0.003916, -0.004292, 0.004045, 0.001594, -0.00263, 0.002101, 0.0028, -0.004494, 0.000303, -0.001778, -0.001887, -0.000887, -0.004599, -0.001029, -0.000622, -0.005293, 0.001654, 0.005394, 0.000464, 0.003739, 0.002758, 0.002073, 0.010126, -0.002766, -0.004686, 0.006016, -0.007454, 0.001174, 0.00507, -0.006498, -0.003145, 0.006612, -0.007399, -0.003422, 0.010803, -0.002237, -0.003399, 0.010146, -0.006445, -0.002396, -0.002294, -0.008133, -0.007086, 0.00646, 0.003624, -0.005653, 0.004399, 0.007005, -0.002453, -0.003266, -0.003817, -0.006722, 0.003936, -0.005289, 0.007864, 0.002886, -0.002781, 0.007047, -0.002353, -0.009457, 0.003923, -0.000186, -0.00715, -0.009393, 0.009238, 0.002681, 0.009205, 0.009558, 0.003377, 0.003109, 0.003711, 0.001441, -0.006457, 0.000564, -0.010334, 0.001201, -0.010306, 0.001413, -0.013853, 0.001391, 0.004377, 0.013948, -0.009063, -0.004505, 0.01187, 0.004614, 0.00825, 0.007219, -0.005796, -0.0057, 0.007702, -0.002404, 0.005769, -0.006794, 0.003126, 0.001413, 0.004848, -0.006502, 0.004557, 0.001963, -0.001475, -0.001483, 0.004579, -0.003173, 0.004419, -0.002683, -0.00365, -0.006194, 0.005852, -0.00416, -0.003276, 0.004741, -0.00147, 0.003388, 0.00141, 0.003326, 0.001729, -0.00221, -0.000596, 0.002852, -0.007452, 0.005699, -0.004531, -0.005736, 0.00859, 0.003248, -0.001389, -0.003479, -0.000944, -0.001392, 0.00699, -0.000378, 0.007497, 0.002667, 0.008297, -0.002176, 0.003727, 0.008487, -0.001412, 0.005688, -0.000898, 0.010063, -0.004449, -0.005621, -0.011074, -0.001082, -0.011372, -0.000299, -0.004316, -0.008835, -0.001887, 0.003603, -0.002058, 0.00059, 0.006589, 0.00508, -0.000152, 0.003289, -0.007367, 0.006483, -0.004994, -0.001612, -0.009591, 0.009906, -0.001071, 0.00587, 0.002546, -0.0015, 0.002431, 0.009948, -0.004946, -0.00425, 0.005052, -0.006394, -0.00207, 0.009738, 0.004671, 0.002468, 0.000566, -0.004812, -0.00105, 0.003015, -0.005509, 8.4e-05, 0.005487, -0.001574, 0.000492, -0.002508, -0.003039, -0.013524, 0.006337, -0.002007, -0.007591, -0.004115, -0.004521, -0.008204, -0.006329, -0.00028, 0.000652, -0.003033, 0.001471, 0.003875, 0.000821, 0.003024, -0.000518, -0.006668, 0.001385, 0.003011, -0.0015, -0.000808, -0.004143, -0.005234, 0.001994, -0.000428, -0.001692, -0.00223, 0.006135, -0.001644, 0.006021, 0.002285, -0.017035, 0.000884, 0.003702, -0.012194, 0.008549, -0.003741, -0.001736, 0.013647, 0.003886, -0.012979, 0.008688, -0.004795, -0.00051, 0.017222, 0.004888, -0.013069, 9.4e-05, 0.004549]]}, "free_energy": -612.47615972, "key_value_pairs": {"perms_num": 6}, "mtime": 25.583756870166003, "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", [7.27492, 13.25512, 12.62931, 5.16692, 10.93678, 10.84024, 6.06218, 11.58503, 12.62936, 6.74031, 13.66915, 9.08578, 7.61851, 14.30644, 10.8406, 5.50321, 11.96898, 9.08507, 9.74053, 14.76954, 10.81325, 7.99305, 13.50076, 7.31946, 9.20225, 13.11722, 13.62407, 6.7877, 9.7937, 13.62112, 6.05035, 10.83016, 7.31792, 5.38061, 8.77411, 10.8125, 11.36346, 11.00666, 14.59926, 12.40004, 14.19319, 9.17553, 11.02382, 13.19513, 6.42849, 9.46503, 8.39047, 14.59824, 7.27764, 8.03788, 6.42728, 6.75267, 6.42213, 9.17581, 10.47766, 8.22555, 5.29505, 14.55139, 12.06678, 10.72607, 11.83448, 10.09321, 5.29489, 9.44188, 5.03249, 10.72786, 14.17698, 10.91334, 12.69125, 10.42371, 5.74771, 12.69133, 7.83903, 12.54199, 12.01486, 6.23857, 10.77926, 10.66419, 6.91435, 11.26942, 12.01418, 7.42871, 12.84946, 9.32764, 8.09799, 13.3351, 10.66511, 6.49489, 11.56616, 9.32711, 9.64319, 13.67468, 10.63221, 8.34946, 12.73553, 8.04631, 9.23793, 12.43179, 12.74632, 7.45131, 9.97212, 12.74409, 6.88789, 10.72563, 8.04509, 6.39183, 9.20426, 10.6299, 10.24122, 12.9046, 11.75507, 8.12227, 11.36442, 7.51576, 7.31199, 8.87305, 11.75129, 8.86785, 9.99816, 13.23262, 7.15366, 9.26419, 8.23959, 9.65109, 11.0765, 13.23219, 9.82126, 12.93231, 8.24243, 10.38899, 13.34422, 9.37564, 6.93652, 8.59752, 9.37325, 9.1398, 10.62521, 6.89649, 11.53327, 12.36558, 11.68395, 8.22575, 7.8121, 11.6808, 11.11331, 10.73568, 13.54768, 11.91585, 13.20412, 9.34685, 10.85175, 12.43228, 7.22235, 9.64506, 8.71393, 13.5472, 7.94938, 8.43815, 7.22127, 7.54371, 7.18829, 9.34601, 10.445, 11.11625, 6.65473, 12.03426, 11.38134, 12.56961, 9.07545, 9.23199, 6.65347, 12.41259, 12.54691, 10.5889, 9.31608, 7.64, 12.56745, 8.32423, 6.91868, 10.58721, 11.07394, 9.2206, 13.37537, 12.0755, 12.30665, 8.12373, 8.4473, 7.31289, 8.12333, 10.44149, 8.68178, 6.30155, 13.56662, 11.56872, 10.65523, 11.38902, 9.98659, 6.30145, 9.6109, 6.12294, 10.65511, 13.3055, 10.76294, 12.02746, 10.29694, 6.62214, 12.02639, 11.96622, 8.57279, 12.58219, 12.80686, 11.16301, 8.17255, 9.76076, 6.9698, 8.17254, 10.77466, 7.66989, 7.37683, 13.46809, 10.71973, 9.40487, 13.00449, 9.29155, 11.83592, 11.60325, 7.36276, 11.83598, 12.45415, 9.98207, 7.37686, 10.38728, 6.47792, 9.40495, 12.74998, 8.888, 8.16237, 13.14168, 8.62741, 10.63515, 11.66687, 6.99136, 9.41461, 12.27705, 7.43627, 10.63532, 11.90632, 7.72664, 8.16256, 13.37568, 9.34391, 9.41414]]}, "stress": {"__ndarray__": [[6], "float64", [9.064543703520257e-05, 9.290486333877232e-05, 8.008480359420809e-05, 9.842859891517898e-06, 3.4141054918581424e-06, -4.581267698398311e-06]]}, "unique_id": "26a2bc95af7c57c6cf1b3b957d59f1ec", "user": "mse-gucc"}, "ids": [1], "nextid": 2}