{"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": 20.63554900349031, "energy": -655.39593927, "forces": {"__ndarray__": [[96, 3], "float64", [0.012226, -0.064259, 0.012246, 0.016549, -0.062898, 0.00845, 0.021609, -0.061715, 0.011484, 0.017629, -0.067041, 0.009617, -0.014494, 0.051995, -0.019118, -0.008528, 0.062393, -0.006391, 0.071812, 0.063598, -0.057851, -0.080124, 0.018599, 0.020715, -0.024223, 0.02047, -0.011577, -0.010082, 0.033247, 0.010332, 0.015367, -0.055367, 0.009306, 0.019904, -0.050022, 0.013442, -0.078575, 0.023846, 0.041696, 0.034005, 0.072455, -0.043361, 0.054591, 0.064394, 0.017337, -0.011435, -0.029949, 0.097814, 0.001799, 0.025605, -0.078891, -0.072662, -0.079195, -0.01964, 0.021816, -0.01782, 0.093064, -0.021562, 0.066839, -0.015313, -0.051817, -0.078418, -0.051822, -0.020114, 0.064619, 0.086178, -0.022575, -0.013087, -0.0189, -0.086232, 0.011154, -0.050111, 0.003137, 0.000883, 0.030512, -0.000615, 0.034668, -0.012514, -0.024195, 0.079982, 0.054804, 0.04919, 0.060783, 0.032369, -0.069235, 0.03332, -0.043953, -0.005592, 0.003474, 0.035027, -0.015284, 0.019177, -0.078747, -0.025759, -0.020182, -0.008984, 0.086244, -0.03821, -0.055259, 0.02844, 0.00226, -0.009167, 0.026287, -0.000152, -0.017468, 0.10412, -0.025041, -0.020853, -0.040089, -0.055636, -0.028442, -0.027369, -0.040958, 0.015838, 0.007256, 0.054969, 0.027521, 0.010924, 0.025027, 0.016075, 0.000298, 0.027048, -0.023535, -0.0004, 0.027561, 0.02254, 0.003051, 0.0133, -0.017054, 0.00463, 0.025478, 0.007101, -0.0083, 0.043215, -0.100881, -0.00314, -0.045526, 0.019481, 0.063085, 0.083476, 0.031233, -0.0044, -0.035934, -0.023726, 0.019942, 0.018539, -0.025066, 0.039169, 0.016124, -0.036699, 0.085858, -0.097947, -0.010429, 0.030429, 0.017126, 0.046833, -0.013287, 0.061139, -0.009331, -0.016112, 0.045221, -0.019924, -0.022305, 0.017659, 0.011225, -0.012618, 0.021253, 0.00117, -0.021414, -0.006918, -0.050941, -0.071186, -0.009116, -0.015748, -0.011812, 0.018772, 0.020077, -0.073364, 0.040292, 0.034801, -0.018232, -0.001871, 0.042777, -0.011874, -0.010219, 0.059466, -0.029656, 0.014988, -0.016961, -0.009284, -0.069842, 0.028497, -0.033228, -0.008063, 0.000733, -0.004372, -0.055285, 0.029336, 0.039181, -0.015997, -0.042678, 0.028267, -0.053296, 0.040193, 0.003973, -0.046684, 0.013175, 0.078961, 0.011453, -0.021927, -0.008458, -0.023457, -0.019681, 0.011772, -0.014841, 0.04064, 0.045931, -0.043728, 0.011269, -0.093603, 0.01711, 0.036491, 0.033351, -0.052653, -0.020914, 0.041959, -0.108507, 0.086106, -0.038893, 0.001795, 0.011631, 0.014814, -0.019438, 0.004248, -0.036036, 0.032285, 0.010682, -0.019211, -0.142042, -0.01944, -0.037676, 0.025065, 0.007191, 0.031345, -0.021575, -0.007054, -0.009941, 0.068605, -0.005605, 0.013438, 0.000317, 0.009975, 0.000632, 0.022655, -0.087031, 0.032789, -0.007343, -0.05043, 0.039764, 0.08227, 0.038042, 0.00843, 0.040148, -0.012207, 0.036243, 0.017861, 0.003855, -0.006496, 0.031242, -0.041503, 0.014146, -0.067805, -0.016978, 0.002905, -0.014395, 0.024758, -0.013313, 0.023783, -0.039315, -0.001674, 0.050791, 0.011979, -0.022655, -0.028771, 0.002958, 0.036235, -0.04913, 0.031132]]}, "free_energy": -655.39593927, "key_value_pairs": {"perms_num": 6}, "mtime": 25.595511632770187, "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", [6.46591, 13.49425, 9.19978, 7.40277, 14.17499, 11.07587, 9.64759, 14.90285, 11.07589, 7.70817, 13.49292, 7.19231, 8.87106, 13.4701, 13.53889, 5.80834, 11.2379, 7.40604, 6.02431, 8.62828, 12.48338, 8.17049, 9.86016, 14.62697, 5.73771, 8.95532, 7.36326, 9.45651, 11.66438, 14.81441, 9.80542, 14.17166, 7.19246, 10.80836, 14.90079, 9.20201, 5.5254, 7.93082, 9.32468, 7.34916, 6.66397, 12.53478, 11.55752, 10.95882, 14.63029, 9.45579, 8.10121, 14.23167, 7.39687, 7.9304, 6.29718, 7.09464, 6.38013, 9.49851, 11.55308, 8.78087, 14.23258, 12.66351, 13.46592, 7.40969, 8.25341, 6.37937, 7.6237, 10.44809, 8.6245, 5.3338, 9.17052, 5.24941, 10.78801, 14.02073, 11.22671, 12.48578, 10.14816, 5.96177, 12.74841, 14.06487, 11.66017, 7.36646, 11.08667, 6.6619, 6.4968, 14.8359, 10.95849, 9.32955, 14.10282, 8.85905, 12.53899, 12.25181, 6.64432, 12.74916, 13.32545, 9.85632, 6.29743, 10.33435, 5.24857, 8.90836, 13.54465, 8.09799, 7.62565, 12.52515, 5.95992, 8.90825, 13.46516, 6.64391, 10.79029, 14.48058, 8.78051, 9.50187, 8.40492, 12.27892, 11.66786, 7.15073, 10.57005, 10.37408, 7.75902, 11.01194, 11.59221, 7.39961, 12.91609, 9.31261, 8.06908, 13.40263, 10.65302, 7.17652, 11.38433, 9.2079, 9.56129, 13.88645, 10.65311, 8.22565, 12.91523, 7.97825, 9.15271, 12.60414, 12.92817, 7.69995, 10.03763, 12.52512, 6.65849, 10.78777, 7.93222, 6.69546, 9.30591, 10.51337, 9.94938, 12.77911, 11.66836, 8.03186, 11.38355, 7.82642, 6.97149, 8.82373, 11.93996, 8.65566, 10.02834, 13.65166, 6.64742, 9.20149, 7.92616, 9.56635, 11.32904, 13.77503, 9.72344, 13.40101, 7.97865, 10.39005, 13.88547, 9.31428, 6.49577, 8.45329, 9.32368, 9.06483, 10.56855, 7.2824, 11.2155, 12.13292, 11.59393, 7.8356, 7.50786, 11.98592, 11.06818, 10.81075, 13.65378, 11.47053, 12.77779, 9.20894, 10.78012, 12.27564, 7.82746, 9.58733, 8.80298, 13.38112, 7.82925, 8.45264, 7.16635, 7.60873, 7.36066, 9.41473, 10.4259, 11.0098, 7.28351, 11.83685, 11.38114, 12.52786, 8.98393, 9.30459, 6.81267, 11.96679, 12.13102, 10.37576, 9.25139, 7.87661, 12.23755, 8.46377, 7.30257, 10.65672, 11.0347, 9.27215, 13.38212, 12.24131, 12.6013, 7.93428, 8.40878, 7.35981, 8.12114, 10.3843, 8.82135, 6.42357, 13.08064, 11.37836, 10.51546, 11.23382, 10.03398, 6.8136, 9.58164, 6.27224, 10.65687, 13.14003, 10.82781, 11.94283, 10.23742, 6.74977, 11.97175, 11.85151, 8.72094, 12.23752, 13.18266, 11.32511, 7.92751, 9.90245, 7.30009, 8.33159, 10.81222, 7.50604, 7.17723, 13.744, 10.80882, 9.32586, 13.21423, 9.25516, 11.9885, 11.71722, 7.23015, 11.97255, 12.66851, 10.02379, 7.16654, 10.40077, 6.27143, 9.33426, 12.84223, 8.79994, 8.12201, 12.82839, 8.71987, 10.65863, 11.87027, 6.74842, 9.33452, 12.53146, 7.22926, 10.65806, 11.66836, 7.8749, 8.33277, 13.48794, 9.27024, 9.41684]]}, "stress": {"__ndarray__": [[6], "float64", [-3.450306244788266e-05, 0.0001031534213234726, -3.4484337920505004e-05, -2.7887062774446393e-05, -3.6700073660193554e-06, -7.218305304083988e-05]]}, "unique_id": "8a8ae080b4f6f1f03ffcaa4b42a8d68b", "user": "mse-gucc"}, "ids": [1], "nextid": 2}