{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [18.729464234, 0.0, 0.206660914, 0.0, 19.38466349, 0.0, 0.206911611, 0.0, 19.41543573]]}, "ctime": 20.6026441569647, "energy": -593.06686673, "forces": {"__ndarray__": [[78, 3], "float64", [0.014717, -0.01556, -0.021652, -0.059407, 0.114737, -0.026456, 0.046784, -0.00033, -0.063027, -0.018279, -0.069949, -0.026471, -0.022108, 0.040139, 0.084306, 0.024209, 0.035712, -0.065626, 0.022108, 0.040139, -0.084306, 0.007587, 0.013438, -0.058798, 0.018279, -0.069949, 0.026471, -0.014717, -0.01556, 0.021652, -0.024209, 0.035712, 0.065626, -0.0149, -0.014451, 0.000615, 0.011348, 0.064424, -0.060625, -0.046784, -0.00033, 0.063027, -0.011348, 0.064424, 0.060625, 0.059407, 0.114737, 0.026456, 0.0149, -0.014451, -0.000615, -0.007587, 0.013438, 0.058798, -0.079583, 0.030534, -0.030946, 0.074526, 0.017978, -0.017584, -0.152511, 0.019642, 0.160826, -0.088875, 0.072701, 0.09291, 0.004184, -0.011635, -0.063044, -0.089806, 0.047722, 0.080688, -0.059682, 0.041019, 0.13058, 0.060537, 0.041547, 0.018921, -0.112419, -0.020697, -0.005548, 0.090057, 0.076351, 0.077286, 0.021187, 0.114537, -0.083663, -0.064263, -0.103555, -0.219896, -0.02005, -0.01478, -0.14563, -0.067772, 0.091561, -0.017687, 0.145, -0.136455, 0.149321, -0.016582, -0.028447, 0.041531, -0.033841, -0.112076, 0.083045, -0.024461, 0.015519, 0.041819, 0.02005, -0.01478, 0.14563, 0.059682, 0.041019, -0.13058, 0.03558, 0.102305, 0.108194, 0.009796, -0.057857, -0.026702, -0.060537, 0.041547, -0.018921, -0.095182, 0.014587, -0.010721, -0.009796, -0.057857, 0.026702, -0.004184, -0.011635, 0.063044, 0.112419, -0.020697, 0.005548, 0.035304, -0.103523, -0.04462, 0.018079, -0.04059, -0.007302, 0.049338, -0.109547, -0.000122, 0.024461, 0.015519, -0.041819, 0.067772, 0.091561, 0.017687, 0.023065, -0.06723, 0.02957, 0.088875, 0.072701, -0.09291, 0.079397, 0.071777, 0.057949, 0.064908, 0.040611, 0.012242, -0.023065, -0.06723, -0.02957, 0.079583, 0.030534, 0.030946, 0.064616, -0.076002, -0.016128, -0.035304, -0.103523, 0.04462, 0.089806, 0.047722, -0.080688, 0.016582, -0.028447, -0.041531, 0.007887, -0.033791, -0.079197, -0.021187, 0.114537, 0.083663, -0.045541, -0.050363, 0.00461, -0.018079, -0.04059, 0.007302, 0.152511, 0.019642, -0.160826, 0.045541, -0.050363, -0.00461, -0.079397, 0.071777, -0.057949, -0.074526, 0.017978, 0.017584, 0.033841, -0.112076, -0.083045, -0.064616, -0.076002, 0.016128, -0.090057, 0.076351, -0.077286, -0.007887, -0.033791, 0.079197, -0.145, -0.136455, -0.149321, -0.03558, 0.102305, -0.108194, -0.064908, 0.040611, -0.012242, -0.049338, -0.109547, 0.000122, 0.095182, 0.014587, 0.010721, 0.064263, -0.103555, 0.219896]]}, "free_energy": -593.15429994, "key_value_pairs": {"perms_num": 2}, "mtime": 25.111539161223273, "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", [6.64716, 13.06328, 12.21966, 4.6296, 10.63121, 10.52016, 5.53204, 11.21201, 12.5095, 6.26156, 13.35229, 8.99167, 8.51196, 12.92226, 13.47886, 7.67393, 9.658, 14.41532, 10.42442, 12.92226, 6.14324, 6.20361, 6.06979, 9.02609, 12.67482, 13.35229, 10.63042, 12.28922, 13.06328, 7.40244, 11.26245, 9.658, 5.20677, 8.75092, 4.80236, 10.63097, 9.83817, 5.49893, 12.48216, 13.40433, 11.21201, 7.1126, 9.09821, 5.49893, 7.13994, 14.30678, 10.63121, 9.10193, 10.18545, 4.80236, 8.99113, 12.73277, 6.06979, 10.59601, 7.27253, 12.25719, 11.7951, 5.72379, 10.49457, 10.43293, 6.3668, 10.96649, 11.82496, 6.96314, 12.50224, 9.14669, 7.74284, 12.67115, 10.423, 6.26947, 11.14967, 9.19655, 9.0767, 12.9896, 10.41865, 7.90629, 12.32484, 7.94364, 8.63273, 12.20601, 12.64503, 7.04132, 9.71601, 12.3289, 6.60482, 10.41147, 8.07187, 6.0431, 8.99962, 10.37134, 9.69657, 12.70907, 11.66834, 7.57092, 11.13156, 7.26821, 6.76424, 8.63518, 11.53202, 8.10726, 9.67845, 13.38928, 6.54824, 8.98375, 8.02666, 9.04006, 10.85698, 13.15595, 9.2398, 12.70907, 7.95376, 9.85968, 12.9896, 9.20345, 6.22631, 8.26713, 9.20245, 8.58961, 10.40509, 6.57481, 11.03009, 12.32484, 11.67846, 7.60822, 7.45472, 11.52088, 10.34676, 10.40509, 13.04729, 11.19353, 12.67115, 9.1991, 10.30364, 12.20601, 6.97707, 9.05524, 8.48476, 13.16256, 7.58796, 8.26098, 7.32335, 6.93108, 6.89943, 9.16273, 9.89631, 10.85698, 6.46615, 11.36545, 11.13156, 12.35389, 8.55075, 8.95928, 6.5212, 11.97323, 12.50224, 10.4754, 8.72782, 7.37692, 12.38869, 7.76967, 6.68909, 10.39433, 10.38562, 8.95928, 13.1009, 11.66385, 12.25719, 7.827, 7.87454, 7.07333, 7.98157, 9.88113, 8.48476, 6.45954, 12.6669, 11.14967, 10.42554, 10.82912, 9.67845, 6.23282, 9.02858, 5.85774, 10.46726, 12.33156, 10.41147, 11.55022, 9.73985, 6.3789, 11.81027, 11.34842, 8.26098, 12.29874, 12.56957, 10.96649, 7.79713, 9.19653, 6.3789, 7.81183, 10.20856, 7.37692, 7.2334, 13.21259, 10.49457, 9.18917, 12.38814, 8.98375, 11.59544, 11.06184, 7.07333, 11.64053, 11.89505, 9.71601, 7.29319, 9.9078, 5.85774, 9.15484, 12.17214, 8.63518, 8.09007, 12.71006, 8.26713, 10.41965, 11.1667, 6.68909, 9.22776, 12.00529, 6.89943, 10.45936, 11.32815, 7.45472, 8.10122, 12.89328, 8.99962, 9.25076]]}, "stress": {"__ndarray__": [[6], "float64", [5.481917465263266e-05, -0.00016184233163415288, 0.0001414450798107664, -0.0, 7.94107206086127e-05, -0.0]]}, "unique_id": "a67151476f08025538d72414f9cedef5", "user": "mse-gucc"}, "ids": [1], "nextid": 2}