{"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": 20.63615743384233, "energy": -617.23275577, "forces": {"__ndarray__": [[84, 3], "float64", [-0.004902, 0.000371, -0.001678, -0.002237, 0.002883, -0.001438, 0.000627, -0.000801, -0.000686, -0.003235, 0.002272, 0.000787, 0.001796, -0.001613, -0.001375, 0.002395, -0.003166, -0.001076, 0.001414, 0.001124, -0.002546, -8.5e-05, -0.000997, 0.000997, 0.001374, -0.002844, -0.002424, 0.004163, 0.004917, -0.000119, 0.001694, -0.004517, -0.007995, 0.002472, -0.004848, 0.003361, -0.001694, 0.004517, 0.007995, -0.002472, 0.004848, -0.003361, -0.004163, -0.004917, 0.000119, -0.001374, 0.002844, 0.002424, 8.5e-05, 0.000997, -0.000997, -0.001414, -0.001124, 0.002546, -0.000627, 0.000801, 0.000686, -0.002395, 0.003166, 0.001076, -0.001796, 0.001613, 0.001375, 0.003235, -0.002272, -0.000787, 0.004902, -0.000371, 0.001678, 0.002237, -0.002883, 0.001438, -0.004775, 0.000528, -0.003679, -0.000765, 0.006092, 0.002192, 0.001438, 0.001133, 1.7e-05, -0.000546, -0.001715, 0.005483, -0.002147, 0.001213, -0.00178, -0.004251, 0.00022, -0.003457, 0.000261, -0.001186, 0.001916, -0.003756, 0.002349, 0.000669, -0.002089, -0.00111, 0.002278, -0.002764, -0.004084, -0.003863, 0.00246, 0.004589, -0.001913, -0.000229, -0.000937, -0.001177, 0.003364, 0.001877, 0.000607, 0.003043, -0.002272, -0.003581, 0.001582, -0.003483, 0.004032, 0.000432, 0.007711, 0.001328, 0.001499, -0.000663, -0.001348, -0.002692, -0.00141, 0.000178, 0.001618, 0.001315, -0.0021, -0.004372, 0.002323, 0.002839, -0.000557, 0.000244, -0.000423, -0.004139, -0.001735, -0.002114, -0.00091, 0.003692, -0.001456, -0.003393, 0.003153, 0.006023, -0.005598, -0.002886, 0.003482, -0.004287, 0.001607, 0.001506, -0.001675, 0.003886, 0.000986, -0.006372, 0.000589, -0.001761, -0.001082, 0.00569, 0.000166, -0.002701, 0.002062, -0.00166, 0.006372, -0.000589, 0.001761, 0.001082, -0.00569, -0.000166, 0.005598, 0.002886, -0.003482, 0.002701, -0.002062, 0.00166, 0.001675, -0.003886, -0.000986, 0.004287, -0.001607, -0.001506, 0.004139, 0.001735, 0.002114, 0.003393, -0.003153, -0.006023, 0.00091, -0.003692, 0.001456, 0.002692, 0.00141, -0.000178, 0.000557, -0.000244, 0.000423, -0.000432, -0.007711, -0.001328, 0.004372, -0.002323, -0.002839, -0.001499, 0.000663, 0.001348, -0.001618, -0.001315, 0.0021, -0.003043, 0.002272, 0.003581, -0.001582, 0.003483, -0.004032, -0.003364, -0.001877, -0.000607, 0.002089, 0.00111, -0.002278, 0.000229, 0.000937, 0.001177, -0.00246, -0.004589, 0.001913, 0.003756, -0.002349, -0.000669, 0.002764, 0.004084, 0.003863, -0.000261, 0.001186, -0.001916, -0.001438, -0.001133, -1.7e-05, 0.004251, -0.00022, 0.003457, 0.002147, -0.001213, 0.00178, 0.000546, 0.001715, -0.005483, 0.004775, -0.000528, 0.003679, 0.000765, -0.006092, -0.002192]]}, "free_energy": -617.23319248, "key_value_pairs": {"perms_num": 6}, "mtime": 25.584772972380687, "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", [7.45899, 13.23672, 12.71093, 5.20058, 10.73655, 10.83842, 6.0037, 11.70376, 12.56489, 6.86033, 13.64198, 8.9245, 7.47243, 14.28194, 10.84892, 5.46215, 12.05099, 9.19771, 9.5768, 14.93552, 10.74625, 6.67546, 9.96632, 13.74811, 5.81905, 10.85825, 7.37655, 10.33474, 14.09928, 12.6894, 7.40846, 12.11044, 6.39964, 6.04887, 8.30062, 12.37606, 12.59154, 7.88956, 13.60036, 13.95113, 11.69938, 7.62394, 9.66526, 5.90072, 7.3106, 14.18095, 9.14175, 12.62345, 13.32454, 10.03368, 6.25189, 10.4232, 5.06448, 9.25375, 13.9963, 8.29624, 7.43511, 14.53785, 7.94901, 10.80229, 12.52757, 5.71806, 9.15108, 13.13967, 6.35802, 11.0755, 12.54101, 6.76328, 7.28907, 14.79942, 9.26345, 9.16158, 7.87905, 12.51185, 11.98717, 6.29324, 10.75908, 10.66193, 6.87417, 11.30607, 12.02808, 7.46441, 12.80526, 9.32504, 8.05172, 13.36762, 10.66824, 6.44905, 11.59264, 9.3401, 9.58387, 13.83819, 10.64636, 8.44291, 12.50854, 8.22687, 9.26702, 12.25789, 12.4968, 7.32744, 10.01295, 12.86107, 6.72811, 10.76841, 7.99275, 6.67895, 9.31051, 10.60058, 10.26344, 13.26065, 11.97155, 7.89049, 11.53732, 7.21393, 6.97718, 8.73951, 11.96418, 8.75341, 10.01431, 13.29919, 7.04749, 9.32485, 8.19069, 9.61649, 11.1611, 13.20992, 9.72938, 12.93139, 8.23141, 10.3427, 13.46121, 9.41886, 6.89671, 8.63822, 9.44511, 9.00709, 10.67573, 6.66821, 11.61209, 12.5987, 11.7932, 8.05826, 7.68728, 11.85299, 11.0139, 10.70064, 13.2956, 11.66199, 13.02306, 9.39451, 10.77014, 12.2697, 7.42449, 9.59224, 8.90548, 13.30164, 8.00337, 8.60959, 7.47777, 7.70138, 7.40424, 9.4007, 10.40776, 11.09452, 6.69836, 11.99663, 11.39041, 12.52223, 8.9861, 9.29936, 6.7044, 12.29862, 12.59576, 10.5993, 9.22986, 7.7303, 12.57551, 8.33801, 6.97694, 10.60549, 10.99291, 9.32427, 13.33179, 11.94174, 12.31272, 8.14701, 8.38791, 7.4013, 8.2068, 10.38351, 8.8389, 6.79008, 13.10329, 11.36178, 10.55489, 11.24659, 9.98569, 6.70081, 9.6573, 6.53879, 10.58114, 12.95251, 10.67515, 11.80931, 10.27062, 7.06861, 11.76859, 12.10951, 8.46268, 12.78607, 13.02282, 11.26049, 8.03582, 9.73656, 6.73935, 8.02845, 10.73298, 7.74211, 7.5032, 13.32105, 10.68949, 9.39942, 13.27189, 9.23159, 12.00725, 11.55709, 7.49146, 11.77313, 12.67256, 9.98705, 7.13893, 10.41613, 6.16181, 9.35364, 13.12583, 8.69393, 7.97192, 13.55095, 8.40736, 10.6599, 11.94828, 6.63238, 9.33176, 12.53559, 7.19474, 10.67496, 12.12095, 7.48815, 8.01283, 13.70676, 9.24092, 9.33807]]}, "stress": {"__ndarray__": [[6], "float64", [9.007121819562129e-05, 7.223298511384694e-05, 6.341997422809979e-05, 1.6558723710968286e-05, -1.5491425650442245e-05, -1.2851267290193628e-05]]}, "unique_id": "af59a98b62c1b6db99bbdd4d6e869ccd", "user": "mse-gucc"}, "ids": [1], "nextid": 2}