{"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": 20.63554523398623, "energy": -664.41573622, "forces": {"__ndarray__": [[96, 3], "float64", [0.003943, 0.002582, -0.000495, 0.004081, -0.000955, -0.003231, 0.003985, -0.002348, 0.00145, 0.005626, -0.003621, 0.000593, 0.00154, -0.00377, -0.003908, 0.002402, -0.003244, -0.000785, -0.00078, 0.006663, 0.003509, -0.003066, 0.002072, -0.001692, -0.007523, -0.001108, 0.004611, -0.002892, 0.001268, -0.000397, -0.002684, 0.001143, 0.000528, -0.001404, 0.001823, 0.001119, 0.001733, -0.0017, 0.008156, 0.004475, 0.006631, -0.003739, -0.005351, -0.006361, -0.004808, 0.000112, -0.001038, -0.003261, 0.00515, 0.001527, 0.001111, 0.000771, -0.001316, -0.005039, -9e-05, -0.00602, 0.002988, 0.006491, 0.000742, 0.001876, 0.001159, -0.003348, 0.00124, -0.001773, 0.001645, -0.001258, 0.000772, 0.001956, -0.001037, -0.001842, 0.001612, 0.000638, 0.00093, 0.001714, -9.4e-05, -0.000943, -0.000372, 0.002104, 0.000193, 0.00098, -0.000859, -0.00021, -0.001463, 0.000225, -0.002008, -0.000479, -0.001267, 7.9e-05, 0.000362, 0.001994, 0.001306, -0.000845, -0.00094, 0.003058, -0.002031, 0.000682, 0.00154, -0.000469, -0.001573, 0.001682, -0.000916, -0.000642, 0.002457, -0.002644, -0.00066, 0.000751, -0.001407, -0.000564, -0.002634, 0.005762, 0.004705, 0.001314, 0.011987, 0.002662, -0.009466, -0.006648, -0.009941, -0.012404, -0.005662, -0.00625, 0.000323, 0.006081, 0.004577, -0.004914, 0.008044, 0.008314, -0.000856, -0.005525, -0.007226, 0.007753, 0.000521, 0.003781, -0.002343, -0.008801, -0.000241, 0.000478, 0.002166, 0.002232, 0.001011, -0.007896, 0.004178, 0.000602, -0.003676, -0.010183, 3.5e-05, 0.010472, 0.006509, -0.010674, 0.00805, -0.010272, -0.007519, -0.002017, 0.003019, 0.001753, 0.000453, -0.004433, -0.001207, 0.016827, -0.001192, -0.011314, 0.007643, -0.00538, -0.017961, -0.003023, 0.003085, -0.002601, 0.002496, 0.001207, -0.002082, -0.001029, 0.015415, 0.008455, -0.006243, 0.003141, 0.000482, -0.0005, -0.002466, 0.003323, 0.005313, -0.002893, 0.001795, -0.005212, -0.003799, 0.000587, -0.008081, 0.002957, 0.007022, -0.002311, 0.006517, 0.000181, 0.013801, -0.000586, 0.005312, -0.003188, -0.000575, 0.001459, 0.006538, -0.005209, -0.004891, -0.002042, -0.004465, 0.002765, 0.005124, 0.005075, -0.005768, 0.003346, -0.001289, -0.000595, 0.008209, 0.000242, -0.004946, -0.009477, -0.000576, -0.006222, -0.00141, 0.008183, 0.00152, 0.000616, -0.006771, 0.000908, -0.001408, 0.000628, 0.005878, -0.001947, 0.00115, 0.002632, -0.000799, -0.00287, 0.001295, 0.002325, -0.000556, 2.5e-05, -0.000244, -0.003518, 0.001231, -0.001621, 0.000252, 0.002066, 0.000276, 0.001698, 0.000338, -0.005189, 0.003998, 0.014628, -0.01104, -0.001646, 0.005869, -0.011701, -0.00044, 0.012515, -0.004882, -0.001138, -0.005775, -0.000391, 0.000452, 0.000841, 0.00589, -0.00165, -0.001731, 0.001559, 0.005779, -0.001219, -0.000139, 0.003186, 0.000239, 0.002821, -0.002218, -0.002652, -0.003393, -0.001421, 0.004537, 0.007938, 0.002395, -0.000463, -0.00531, 0.003014, -0.005457, -0.001701, -0.004671, 0.004914, 0.003585, 0.006566, -0.002982, -0.004474, 0.00157, 0.00092, 0.00187, -0.009192]]}, "free_energy": -664.41573622, "key_value_pairs": {"perms_num": 6}, "mtime": 25.17054391217402, "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", [9.34169, 14.8832, 10.66096, 7.81657, 13.77538, 7.61257, 8.76573, 13.1128, 13.67355, 6.65805, 10.21321, 13.67329, 5.7352, 10.90921, 7.61314, 5.15297, 9.11812, 10.66163, 10.31498, 14.33254, 12.60548, 7.17594, 12.05133, 6.32811, 5.97756, 8.36232, 12.60552, 8.75605, 10.90201, 5.35845, 12.32806, 13.49762, 12.50008, 7.39223, 6.70534, 12.49925, 11.12508, 9.18186, 14.6106, 12.47163, 13.3283, 7.55441, 7.59788, 6.61945, 7.5541, 10.2943, 8.45401, 5.33207, 14.32088, 12.20424, 10.85551, 11.56099, 10.19745, 5.33069, 9.23908, 5.20891, 10.85464, 13.97123, 11.12704, 12.68856, 10.15606, 5.87368, 12.68744, 12.70251, 8.03648, 13.70315, 13.90216, 11.72844, 7.4213, 9.56227, 5.75426, 7.42102, 11.03455, 6.78582, 6.34056, 14.79955, 11.04504, 9.18945, 14.15305, 9.05205, 12.5787, 12.18538, 6.34301, 12.57863, 13.37693, 10.00875, 6.34033, 10.48971, 5.11152, 9.18873, 13.90603, 8.38537, 7.45123, 14.44091, 8.01852, 10.84703, 12.41567, 5.77568, 9.16399, 13.25868, 6.38952, 10.84787, 12.74259, 6.78324, 7.45076, 14.76229, 9.00882, 9.16284, 8.01379, 12.30903, 11.7942, 6.59813, 10.74744, 10.61019, 7.19076, 11.17807, 11.79475, 7.64378, 12.57285, 9.42037, 8.23948, 13.00505, 10.60975, 6.82544, 11.44625, 9.42007, 9.53302, 13.79481, 10.65457, 8.22928, 12.84778, 8.04941, 9.12254, 12.53163, 12.80377, 7.32152, 10.05388, 12.80364, 6.74497, 10.80375, 8.0499, 6.2474, 9.27292, 10.65537, 10.21119, 13.39993, 12.03742, 7.76574, 11.62327, 7.14808, 6.83214, 8.74963, 12.03735, 8.75409, 10.05717, 13.24692, 7.06454, 9.3524, 8.25247, 9.56077, 11.16688, 13.24697, 9.70839, 12.99211, 8.25174, 10.29226, 13.41622, 9.41829, 6.84155, 8.66664, 9.41882, 8.90542, 10.79452, 6.45449, 11.65809, 12.79467, 11.95948, 7.85497, 7.55928, 11.95894, 10.94179, 10.73482, 13.18702, 11.65309, 12.92298, 9.46064, 10.67623, 12.21382, 7.5071, 9.59183, 8.87672, 13.18681, 8.10352, 8.67181, 7.5076, 7.73008, 7.52358, 9.46081, 10.33677, 11.16186, 6.75996, 11.8832, 11.41595, 12.53115, 8.99946, 9.32019, 6.76123, 12.25243, 12.55339, 10.59412, 9.23522, 7.77071, 12.53126, 8.26805, 7.06788, 10.59361, 11.00964, 9.2659, 13.51226, 12.04585, 12.45414, 8.08502, 8.2971, 7.29481, 8.08494, 10.3502, 8.76411, 6.39109, 13.41693, 11.59967, 10.66063, 11.2838, 10.04911, 6.3898, 9.53489, 6.25536, 10.65981, 13.15919, 10.80578, 12.01186, 10.21067, 6.74575, 12.01121, 12.13963, 8.44531, 12.85391, 13.06801, 11.3017, 7.99295, 9.7101, 6.67961, 7.99275, 10.79464, 7.47525, 7.16015, 13.73682, 10.81804, 9.34321, 13.22575, 9.24223, 12.02328, 11.71809, 7.16613, 12.02314, 12.64638, 10.02426, 7.15922, 10.37767, 6.1924, 9.34278, 13.03764, 8.75821, 8.00707, 13.45424, 8.46453, 10.67549, 11.86434, 6.70544, 9.34752, 12.52904, 7.18959, 10.67572, 12.11985, 7.49356, 8.00718, 13.70771, 9.24582, 9.34667]]}, "stress": {"__ndarray__": [[6], "float64", [0.00011504349620828021, 0.00011488745848013314, 0.00010707308905452728, -2.690090433255684e-06, 1.352535027578902e-05, -1.356279933054432e-05]]}, "unique_id": "59a62c7da3dd50338730c0da02fc775f", "user": "mse-gucc"}, "ids": [1], "nextid": 2}