{"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": 20.635553848985584, "energy": -655.2768318, "forces": {"__ndarray__": [[96, 3], "float64", [0.001779, -0.001545, -0.009504, 0.003141, -0.012171, 0.005451, 0.00623, 0.006645, 0.005154, 7.3e-05, -0.000454, -0.002513, 0.001825, 0.004203, 0.003328, -0.007532, -0.001389, 0.004482, 0.003024, -0.002735, 0.000758, 0.001327, -0.000933, 0.000716, 0.000544, 0.000261, 0.00447, -0.002269, 0.003494, -0.00206, 0.002351, 0.001338, -0.002123, -0.007024, -0.001893, 0.002062, -0.003269, 0.002601, -0.008982, 0.004383, 0.004093, 0.003112, -0.005115, -0.00491, 0.004018, -0.000167, -0.005757, -0.001013, 0.004324, 0.003922, 0.002026, 0.003356, 0.00411, -0.004385, 0.000167, 0.005757, 0.001013, -0.003356, -0.00411, 0.004385, -0.004324, -0.003922, -0.002026, 0.003269, -0.002601, 0.008982, 0.005115, 0.00491, -0.004018, -0.004383, -0.004093, -0.003112, -0.000544, -0.000261, -0.00447, 0.007024, 0.001893, -0.002062, -0.003024, 0.002735, -0.000758, -0.002351, -0.001338, 0.002123, -0.001327, 0.000933, -0.000716, 0.002269, -0.003494, 0.00206, 0.007532, 0.001389, -0.004482, -0.001825, -0.004203, -0.003328, -7.3e-05, 0.000454, 0.002513, -0.001779, 0.001545, 0.009504, -0.00623, -0.006645, -0.005154, -0.003141, 0.012171, -0.005451, 0.026576, -0.002873, -0.008058, 0.015816, -0.003917, 0.006416, 0.004576, 0.003361, -0.006626, 0.013281, -0.013462, -0.005143, -0.011117, -0.010898, -0.005191, 0.001832, -0.001897, 0.012764, 0.004639, -0.000926, 0.005862, -0.012839, -0.013522, 0.009869, -0.012659, -0.003562, -0.012707, 0.000929, -0.000605, -0.000546, -0.000965, 0.000109, -0.004382, 0.002134, 0.004641, -0.000724, 0.005602, -0.001117, 0.003479, 0.004196, 0.004443, 0.006161, 0.001943, 0.000239, 0.007771, -0.000526, -0.001121, 0.006034, -0.001135, -0.00091, -0.003364, 0.007617, -0.007179, 0.004501, 0.006978, 0.008806, 0.003306, 0.002939, 0.001302, -0.006145, 0.003812, 0.002845, -0.006082, -0.003504, -0.006282, 0.00049, -0.007573, 0.004526, -0.004066, 0.00114, 0.002512, 0.000417, 0.009004, -0.001634, 0.000476, 0.008216, 0.007428, -0.001544, 0.005775, -0.007858, -0.001417, 0.006054, -0.000318, 0.014713, -0.013958, -0.006912, -0.00176, 0.002843, -0.007021, -0.000678, -0.006054, 0.000318, -0.014713, 0.013958, 0.006912, 0.00176, -0.009004, 0.001634, -0.000476, -0.002843, 0.007021, 0.000678, -0.005775, 0.007858, 0.001417, -0.008216, -0.007428, 0.001544, 0.003504, 0.006282, -0.00049, -0.00114, -0.002512, -0.000417, 0.007573, -0.004526, 0.004066, -0.007617, 0.007179, -0.004501, -0.003812, -0.002845, 0.006082, 0.000526, 0.001121, -0.006034, -0.002939, -0.001302, 0.006145, 0.001135, 0.00091, 0.003364, -0.006978, -0.008806, -0.003306, -0.004196, -0.004443, -0.006161, -0.001943, -0.000239, -0.007771, -0.005602, 0.001117, -0.003479, 0.012659, 0.003562, 0.012707, -0.002134, -0.004641, 0.000724, 0.000965, -0.000109, 0.004382, 0.012839, 0.013522, -0.009869, -0.000929, 0.000605, 0.000546, -0.004639, 0.000926, -0.005862, -0.004576, -0.003361, 0.006626, -0.001832, 0.001897, -0.012764, 0.011117, 0.010898, 0.005191, -0.013281, 0.013462, 0.005143, -0.026576, 0.002873, 0.008058, -0.015816, 0.003917, -0.006416]]}, "free_energy": -655.3208797, "key_value_pairs": {"perms_num": 6}, "mtime": 25.188546786633374, "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", [6.07059, 11.70031, 12.43401, 7.46827, 14.13654, 10.86584, 5.58618, 12.06609, 9.27452, 9.65348, 14.76135, 11.03956, 6.59078, 9.74764, 13.48944, 6.07981, 11.06932, 7.28385, 8.49215, 9.75216, 14.63133, 6.10077, 8.85076, 7.30058, 9.35908, 11.83906, 14.47663, 9.38692, 14.14893, 7.49817, 10.81708, 14.7317, 9.1529, 5.5018, 8.19275, 9.38432, 8.64988, 11.14113, 5.37459, 12.14723, 13.57802, 12.665, 7.14957, 6.77286, 12.44651, 11.54874, 11.16584, 14.54721, 10.95414, 13.05546, 6.23431, 6.786, 6.29383, 9.38744, 8.45126, 8.83416, 5.45279, 13.214, 13.70617, 10.61256, 9.04586, 6.94454, 13.76569, 11.35012, 8.85887, 14.62541, 12.85043, 13.22714, 7.55349, 7.85277, 6.42198, 7.335, 10.64092, 8.16094, 5.52337, 14.4982, 11.80725, 10.61568, 11.50785, 10.24784, 5.36867, 9.18292, 5.2683, 10.8471, 13.89923, 11.14924, 12.69942, 10.61308, 5.85107, 12.50183, 13.92019, 8.93068, 12.71615, 13.40922, 10.25236, 6.51056, 10.34652, 5.23865, 8.96044, 13.92941, 8.29969, 7.56599, 14.41382, 7.93391, 10.72548, 12.53173, 5.86346, 9.13416, 8.06662, 12.25259, 11.79511, 6.65044, 10.70241, 10.58048, 6.97177, 11.25668, 11.96175, 7.71227, 12.54611, 9.41354, 8.11823, 13.26157, 10.65554, 6.5637, 11.54712, 9.35667, 9.62775, 13.7206, 10.65917, 8.53652, 12.40712, 8.31958, 9.30058, 12.12498, 12.39264, 7.40209, 9.96975, 12.76768, 6.84754, 10.75779, 8.01995, 6.83384, 9.3387, 10.54504, 10.27219, 12.86574, 11.71476, 8.15485, 11.31778, 7.53097, 7.37281, 8.86738, 11.74546, 8.73265, 9.96293, 13.55629, 6.87485, 9.21074, 8.02817, 9.58627, 11.25949, 13.56747, 9.72743, 13.25444, 8.04406, 10.44702, 13.69108, 9.34844, 6.56558, 8.47825, 9.36197, 8.94102, 10.7726, 6.39634, 11.73195, 12.79293, 11.97504, 7.87473, 7.48943, 11.97166, 11.08891, 10.80617, 13.59476, 11.66111, 12.83989, 9.42053, 10.79146, 12.48752, 7.18237, 9.66947, 8.89179, 13.13411, 8.16304, 8.63612, 7.56535, 7.4574, 7.18678, 9.38007, 10.33053, 11.10821, 6.86589, 11.83696, 11.36388, 12.43465, 8.91109, 9.19383, 6.40524, 12.5426, 12.81322, 10.61993, 9.20854, 7.51248, 12.81763, 8.33889, 7.16011, 10.57947, 11.05898, 9.2274, 13.60366, 12.12527, 12.51057, 8.02834, 8.26805, 7.20707, 8.02496, 10.41373, 8.74051, 6.43253, 13.43442, 11.52175, 10.63803, 11.26735, 10.03707, 6.44371, 9.55298, 6.30892, 10.65156, 13.12515, 10.78926, 11.97183, 10.27257, 6.74556, 11.95594, 11.84515, 8.68222, 12.46903, 12.62719, 11.13262, 8.25454, 9.72781, 7.13426, 8.28524, 10.69942, 7.87502, 7.60736, 13.16616, 10.6613, 9.45496, 13.15246, 9.24221, 11.98005, 11.46348, 7.59288, 11.68042, 12.59791, 10.03025, 7.23232, 10.37225, 6.2794, 9.34083, 13.02823, 8.74332, 8.03825, 13.4363, 8.45288, 10.64333, 11.88177, 6.73843, 9.34446, 12.28773, 7.45389, 10.58646, 11.93338, 7.74741, 8.20489, 13.34956, 9.29759, 9.41952]]}, "stress": {"__ndarray__": [[6], "float64", [0.00018818774165450613, 0.00013255092930638277, 9.968314224948151e-05, 7.102837385255147e-06, -5.167969556231337e-06, -3.406615680907082e-05]]}, "unique_id": "c90edd56b130080edaf0bb03931e1a20", "user": "mse-gucc"}, "ids": [1], "nextid": 2}