{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [19.469850621, 0.080914653, -0.014024031, 0.080973909, 19.267154793, -0.087436821, -0.013992362, -0.087425503, 19.272646337]]}, "ctime": 20.60262385612821, "energy": -621.69515043, "forces": {"__ndarray__": [[84, 3], "float64", [0.01199, -0.025456, 0.000832, 0.030492, -0.006012, 0.012995, -0.02315, 0.026621, 0.022177, 0.021128, -0.017918, 0.007391, 0.016273, -0.033387, 0.019405, 0.020075, 0.028365, 0.019208, 0.005968, 0.035608, 0.005118, 0.012735, 0.009166, -0.019421, -0.021421, 0.006321, -0.005638, -0.021819, 0.009491, 0.040673, -0.023249, 0.039902, 0.001507, -0.060783, -0.007797, 0.03011, -0.000819, 0.006102, -0.058734, 0.023171, -0.002325, 0.031804, -0.002733, -0.018091, 0.003359, -0.001994, -0.013923, -0.020659, 0.001588, -0.022753, 0.021158, -0.004353, 0.015992, -0.011439, 0.009118, -0.017791, 0.014962, 0.05246, -0.003465, 0.021271, 0.020239, -0.014136, 0.007732, 0.008763, -0.032104, -0.014642, 0.010973, -0.013573, -0.003798, 0.045279, -0.03779, 0.049421, -0.062113, 0.036625, 0.046987, 0.02615, 0.019833, -0.067552, 0.011013, -0.005907, 0.016704, -0.036586, 0.037871, 0.03313, -0.051929, 0.001281, -0.046984, -0.04849, -0.022029, 0.013083, -0.028762, 0.007015, -0.049604, -0.042457, -0.041821, -0.129554, -0.010048, 0.035152, 0.051744, -0.039808, 0.070067, 0.024076, 0.010171, -0.01135, 0.001027, -0.012619, -0.02422, 0.058407, 0.05106, -0.076346, -0.03294, 0.031437, -0.009917, 0.046045, 0.061818, -0.043851, -0.061517, -0.058258, 0.014248, -0.016014, 0.05691, -0.078156, 0.046045, 0.053579, -0.010989, 0.02544, -0.033626, 0.050337, 0.009221, 0.024489, -0.076585, -0.091565, -0.026589, 0.017438, -0.061379, 0.039413, -0.032439, 0.024356, 0.024895, -0.064466, -0.008141, 0.072959, -0.026615, 0.026808, -0.086166, -0.01938, 0.04344, 0.04194, -0.017257, -0.023, -0.00252, 0.065107, 0.08405, 0.093518, -0.030144, -0.029473, -0.034301, -0.005624, 0.033818, -0.118667, 0.079999, -0.003821, 0.081098, -0.076669, -0.022259, 0.055083, 0.130785, -0.038465, 0.01456, 0.020891, -0.006756, 0.019788, 0.05001, -0.040317, -0.028516, -0.003967, 0.004768, -0.003114, 0.005637, 0.009499, -0.113462, -0.024642, 0.053858, -0.079464, 0.082266, 0.003952, 0.084763, -0.012174, -0.052054, -0.027693, 0.082777, -0.056415, -0.042834, -0.003694, 0.039198, -0.09201, 0.085501, -0.025565, 0.016047, -0.005865, 0.169151, 0.015845, 0.029631, -0.01209, -0.050244, 0.017902, -0.052334, 0.0487, -0.063543, -0.059479, 0.032049, -0.010212, 0.037058, -0.07042, -0.019241, 0.016192, -0.066798, -0.05181, 0.046972, -0.031198, 0.002172, -0.01944, -0.018894, -0.064181, 0.026522, -0.04087, 0.076075, -0.053639, 0.087973, -0.021377, 0.003386, 0.101313, 0.024158, -0.148749, 0.047984, 0.025762, -0.045082, 0.034839, 0.018805, 0.04674, -0.14625, -0.072146, -0.115545, 0.114314, 0.05951, 0.094832, 0.013741, -0.029326, 0.024249, 0.007322, -0.001963, 0.034183]]}, "free_energy": -621.69515043, "key_value_pairs": {"perms_num": 1}, "mtime": 25.586701766367945, "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", [7.24842, 12.85985, 12.28667, 4.98094, 10.37061, 10.42114, 5.80427, 11.30999, 12.16649, 6.64712, 13.26522, 8.51113, 7.28967, 13.91952, 10.42228, 5.24697, 11.65681, 8.75805, 9.41055, 14.53123, 10.22856, 6.56411, 9.609, 13.36662, 5.61113, 10.37993, 6.98928, 10.00311, 13.76328, 12.29152, 7.10543, 11.81878, 6.04139, 5.73355, 8.02769, 11.95097, 8.56123, 10.69815, 4.87052, 12.09182, 13.13036, 12.26632, 7.00598, 6.25555, 12.00729, 8.22221, 8.42979, 4.97142, 13.05754, 13.35557, 10.19414, 8.82002, 6.50899, 13.39385, 10.45595, 8.01534, 4.87048, 14.34023, 11.50476, 10.50589, 10.13395, 5.25014, 12.0356, 10.85681, 6.21757, 6.10171, 14.57228, 10.51472, 8.54155, 12.18568, 6.07951, 12.13471, 7.66764, 12.1358, 11.56119, 6.07464, 10.38952, 10.24979, 6.66689, 10.92569, 11.60974, 7.24911, 12.42632, 8.91156, 7.84968, 12.99043, 10.24928, 6.23816, 11.21403, 8.92153, 9.39369, 13.42935, 10.23893, 8.21926, 12.09581, 7.82567, 9.06112, 11.87975, 12.03688, 7.13129, 9.61706, 12.4194, 6.54394, 10.39257, 7.5769, 6.48587, 8.9524, 10.20439, 10.04222, 12.92564, 11.57633, 7.63559, 11.18632, 6.77203, 6.71175, 8.36445, 11.57324, 8.58164, 9.56767, 12.72467, 6.9921, 8.9971, 7.79926, 9.41669, 10.75167, 12.67473, 9.51625, 12.44431, 7.87175, 10.16449, 12.92426, 9.07802, 6.77829, 8.31045, 9.06082, 8.7145, 10.36598, 5.90721, 11.58111, 12.45282, 11.56605, 7.6458, 7.05515, 11.60382, 10.80257, 10.32209, 12.72098, 11.47502, 12.52328, 9.04923, 10.50717, 11.75148, 7.06911, 9.38981, 8.4625, 12.76695, 7.90595, 8.28141, 7.06825, 7.58705, 7.10484, 9.05924, 10.13959, 10.65893, 6.30525, 11.77106, 11.0277, 12.03387, 8.68631, 8.78008, 5.90765, 12.4008, 12.46879, 10.20965, 8.98622, 7.06541, 12.45557, 8.14038, 6.64136, 10.23846, 10.7858, 8.90414, 12.7419, 11.71412, 11.77228, 7.81638, 8.30854, 7.10631, 7.83931, 10.21925, 8.28665, 5.91219, 13.33709, 11.1615, 10.21226, 10.97348, 9.53382, 6.28986, 9.4625, 6.18684, 10.22757, 12.7438, 10.3238, 11.31612, 10.0852, 6.2607, 11.6005, 11.78963, 8.19748, 12.10824, 12.58392, 10.70131, 7.73898, 9.58986, 6.58221, 7.80228, 10.6328, 7.04201, 6.8005, 13.53178, 10.34007, 8.86795, 12.74525, 8.92274, 11.34609, 11.57876, 6.79695, 11.55873, 12.17537, 9.5559, 7.00762, 10.17921, 6.16445, 9.02554, 12.6146, 8.37648, 7.75614, 13.01443, 8.15216, 10.12958, 11.58984, 6.56739, 8.99145, 12.20341, 6.97454, 10.16526, 11.82494, 7.23555, 7.74833, 13.27138, 8.82713, 8.94268]]}, "stress": {"__ndarray__": [[6], "float64", [3.162572674085047e-05, 8.650107497561607e-05, 1.5578806778204612e-05, 1.5241765285406918e-05, -1.3032271054844243e-05, -2.0097659385344093e-06]]}, "unique_id": "d1cf3a86b845b2a38503da3308f490d7", "user": "mse-gucc"}, "ids": [1], "nextid": 2}