{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [19.853256674, -0.057076592, -0.046344357, -0.057103059, 19.601528283, -0.064959593, -0.046280272, -0.064915523, 19.650876337]]}, "ctime": 20.602645363487163, "energy": -593.0918467, "forces": {"__ndarray__": [[78, 3], "float64", [0.009144, 0.006661, 0.009378, -0.00507, 0.007539, 0.007565, 0.005646, 0.010106, -0.002974, -0.000606, 0.014478, -0.013749, 0.007291, 0.014044, 0.017831, -0.004997, -0.004711, -0.001071, -0.004993, 0.000824, 0.01477, 0.003053, -0.000333, -0.006918, -0.006579, 0.001717, 0.008549, 0.004993, -0.000824, -0.01477, 0.006579, -0.001717, -0.008549, -0.003053, 0.000333, 0.006918, -0.007291, -0.014044, -0.017831, 0.004997, 0.004711, 0.001071, 0.000606, -0.014478, 0.013749, -0.005646, -0.010106, 0.002974, -0.009144, -0.006661, -0.009378, 0.00507, -0.007539, -0.007565, -0.001833, -0.021492, -0.011273, -0.014112, -0.017886, -0.007159, -0.007292, 0.007194, -0.024594, 0.016026, 0.008304, -0.003107, -0.011255, 0.004853, -0.007169, 0.003905, -0.002027, 0.022197, 0.003883, 0.002483, 0.013682, -0.005842, 0.01875, 0.009553, 0.006183, 0.023397, 0.004821, -0.020088, 0.022813, 0.027113, -0.016359, 0.008411, 0.001074, 0.010566, 0.003825, -0.007037, -0.003654, -0.000211, -0.006399, -0.015143, -0.018223, 0.006024, -0.005987, 0.010508, 0.013686, 0.007599, 0.006367, -0.013166, -0.008676, 0.013287, -0.002469, -0.016884, -0.00203, -0.002333, 0.002088, 0.021047, 0.012055, -0.022929, 0.014789, 0.003367, -0.008938, 0.009547, -0.008294, -0.009603, 0.012746, -0.019109, -0.024386, 0.013762, -0.004219, 0.001416, -0.026433, -0.018273, 0.001664, 0.011635, -0.00698, -0.013585, 0.032527, -0.013905, 0.01919, 0.000252, 0.011471, -0.005007, 0.006372, 0.04191, -0.025496, -0.002321, 5.4e-05, -0.010378, -0.006843, -0.022087, 0.005007, -0.006372, -0.04191, 0.025496, 0.002321, -5.4e-05, -0.001664, -0.011635, 0.00698, 0.010378, 0.006843, 0.022087, -0.01919, -0.000252, -0.011471, 0.013585, -0.032527, 0.013905, 0.009603, -0.012746, 0.019109, -0.001416, 0.026433, 0.018273, 0.024386, -0.013762, 0.004219, 0.016884, 0.00203, 0.002333, 0.008938, -0.009547, 0.008294, -0.007599, -0.006367, 0.013166, 0.022929, -0.014789, -0.003367, 0.008676, -0.013287, 0.002469, -0.002088, -0.021047, -0.012055, 0.015143, 0.018223, -0.006024, 0.005987, -0.010508, -0.013686, 0.003654, 0.000211, 0.006399, -0.006183, -0.023397, -0.004821, -0.010566, -0.003825, 0.007037, 0.016359, -0.008411, -0.001074, 0.005842, -0.01875, -0.009553, 0.020088, -0.022813, -0.027113, -0.003883, -0.002483, -0.013682, 0.007292, -0.007194, 0.024594, -0.003905, 0.002027, -0.022197, 0.011255, -0.004853, 0.007169, -0.016026, -0.008304, 0.003107, 0.001833, 0.021492, 0.011273, 0.014112, 0.017886, 0.007159]]}, "free_energy": -593.27367984, "key_value_pairs": {"perms_num": 2}, "mtime": 25.043063745420962, "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", [6.97978, 12.92179, 12.16988, 5.16289, 10.88455, 10.63008, 6.50035, 13.26292, 9.09173, 7.69706, 13.31281, 7.11334, 8.92665, 12.95806, 13.41881, 5.13492, 8.57349, 10.63129, 8.0861, 9.7204, 14.34078, 5.7734, 8.83028, 7.23118, 10.30893, 14.57268, 9.0211, 11.66378, 9.75913, 5.1988, 9.44095, 4.90685, 10.51847, 13.97647, 10.64926, 12.30839, 10.82322, 6.52147, 6.12076, 14.61495, 10.90604, 8.90829, 12.05281, 6.16672, 12.42623, 13.24952, 6.21662, 10.44784, 12.77009, 6.55775, 7.36969, 14.58698, 8.59499, 8.90949, 7.71842, 12.21962, 11.73291, 6.18304, 10.50133, 10.42586, 7.11135, 10.85551, 11.59149, 7.31671, 12.51347, 9.13044, 8.15686, 12.72545, 10.35507, 6.71772, 11.1046, 9.16153, 9.46811, 13.10425, 10.35755, 8.14113, 12.54108, 7.77395, 9.0573, 12.2398, 12.58467, 7.51322, 9.73851, 12.26476, 6.99847, 10.41877, 8.01558, 6.17002, 8.91389, 10.42485, 10.09814, 12.75367, 11.59601, 7.91558, 11.15072, 7.19399, 7.09098, 8.55212, 11.58369, 8.56856, 9.72252, 13.34239, 6.714, 8.9521, 7.80689, 9.50103, 10.90328, 13.12671, 9.62242, 12.78582, 7.9223, 10.25617, 13.46922, 9.12324, 6.6802, 8.26485, 9.16192, 8.88999, 10.46797, 6.47837, 11.41611, 12.31408, 11.59685, 7.92052, 7.43921, 11.56547, 10.81447, 10.4769, 13.04105, 11.63208, 12.79957, 9.15222, 10.56039, 12.03284, 7.23944, 9.5255, 8.54646, 13.12964, 7.91693, 8.26517, 7.1557, 7.56452, 7.20179, 9.19082, 10.22437, 10.93307, 6.40993, 11.83295, 11.21436, 12.38387, 8.9354, 9.00264, 6.49853, 12.18535, 12.27775, 10.34875, 9.18948, 7.4467, 12.30013, 8.11779, 6.67997, 10.38735, 10.85988, 9.01156, 13.0612, 11.82935, 12.04033, 7.97411, 8.33376, 7.16546, 7.94272, 10.24884, 8.57625, 6.41286, 13.06967, 11.21468, 10.37765, 11.18131, 9.75702, 6.19718, 9.4937, 6.01032, 10.41634, 13.03587, 10.52743, 11.73268, 10.12746, 6.69372, 11.61727, 11.83429, 8.32882, 12.34558, 12.65889, 10.92741, 7.95589, 9.65174, 6.72586, 7.94356, 10.69257, 7.23974, 6.9549, 13.57985, 10.56564, 9.11472, 12.7514, 9.06077, 11.52399, 11.60875, 6.93846, 11.76563, 12.23665, 9.74102, 7.27481, 10.28177, 6.37528, 9.18202, 12.63853, 8.62403, 7.94808, 13.03215, 8.37494, 10.37804, 11.59301, 6.75409, 9.1845, 12.43317, 6.96606, 10.40914, 12.03146, 7.25991, 7.80666, 13.56683, 8.9782, 9.11371]]}, "stress": {"__ndarray__": [[6], "float64", [7.995373190256454e-06, -9.636890090363752e-06, 2.277526680034801e-05, -2.7393983553501617e-05, -1.135954660910753e-06, 3.443440584749794e-05]]}, "unique_id": "673379ce06d248d79f756da003b33642", "user": "mse-gucc"}, "ids": [1], "nextid": 2}