{"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": 20.635550680580273, "energy": -656.99299043, "forces": {"__ndarray__": [[96, 3], "float64", [-0.000702, -0.008431, 0.003433, 0.003129, -0.011247, -0.000586, -0.005737, -0.005366, -0.004683, -0.00069, 0.000113, -0.000831, -0.002793, 0.005007, 0.000605, -0.002916, 0.002902, -0.008241, -0.002701, 0.002851, 0.002816, -0.001177, 0.002102, -0.010275, -0.001765, -0.000979, 0.007443, -0.004208, 0.002086, 0.002522, 0.000473, 0.000574, -0.006585, 0.003252, 0.006519, -0.001737, 0.003043, 0.004794, -0.001652, 0.000821, 0.004385, -0.007986, -0.000755, -0.006748, -0.006527, 0.001189, -0.002143, -0.000476, -0.000191, 0.001205, 0.002553, -0.000548, 0.004417, 0.00385, 0.000191, -0.001205, -0.002553, 0.000548, -0.004417, -0.00385, 0.000755, 0.006748, 0.006527, -0.001189, 0.002143, 0.000476, -0.000821, -0.004385, 0.007986, -0.000473, -0.000574, 0.006585, 0.001765, 0.000979, -0.007443, -0.003043, -0.004794, 0.001652, 0.004208, -0.002086, -0.002522, -0.003252, -0.006519, 0.001737, 0.001177, -0.002102, 0.010275, 0.002701, -0.002851, -0.002816, 0.002793, -0.005007, -0.000605, 0.002916, -0.002902, 0.008241, 0.00069, -0.000113, 0.000831, 0.005737, 0.005366, 0.004683, -0.003129, 0.011247, 0.000586, 0.000702, 0.008431, -0.003433, 0.006886, -0.007276, 0.003234, 0.007308, -0.002372, 0.004521, -0.000757, 0.003916, 0.006946, 0.005414, 0.00593, -0.002646, -0.006585, 0.003934, 0.001041, 0.00149, 0.014876, -0.004325, -0.00409, -0.000703, -0.007125, -0.005229, -0.009026, -0.011518, 0.000222, 0.007668, -0.010551, 0.008828, 0.011657, 0.00702, 0.007315, 0.008198, 0.003956, -0.006709, -0.010261, 0.011809, -0.002252, 0.004158, 0.004742, -0.001769, 0.008794, 0.003229, 0.001721, -0.006399, 0.005035, -0.014215, -0.003248, -0.015503, 0.00082, -0.003844, -0.00906, 0.00276, 0.003736, 0.000503, 0.002015, 0.003734, -0.001711, 0.00467, -0.006554, -0.008135, 0.010734, -0.000759, -0.003677, 0.016422, 0.002463, -0.005789, 0.004379, -0.000946, 0.002854, 0.000973, 0.002537, -0.011278, 0.002534, -0.001471, -0.007092, -0.012258, 0.00882, -0.005633, 0.006786, -0.003706, 0.000815, -0.003222, 0.012889, 0.005082, 0.0104, -0.004618, 0.000505, -0.000794, -0.001755, 0.001027, 0.003222, -0.012889, -0.005082, -0.0104, 0.004618, -0.000505, -0.002534, 0.001471, 0.007092, 0.000794, 0.001755, -0.001027, -0.006786, 0.003706, -0.000815, 0.012258, -0.00882, 0.005633, -0.016422, -0.002463, 0.005789, -0.000973, -0.002537, 0.011278, -0.004379, 0.000946, -0.002854, -0.00276, -0.003736, -0.000503, -0.010734, 0.000759, 0.003677, 0.014215, 0.003248, 0.015503, -0.00467, 0.006554, 0.008135, -0.00082, 0.003844, 0.00906, -0.002015, -0.003734, 0.001711, 0.001769, -0.008794, -0.003229, -0.001721, 0.006399, -0.005035, 0.002252, -0.004158, -0.004742, -0.000222, -0.007668, 0.010551, 0.006709, 0.010261, -0.011809, -0.007315, -0.008198, -0.003956, 0.005229, 0.009026, 0.011518, -0.008828, -0.011657, -0.00702, 0.00409, 0.000703, 0.007125, 0.000757, -0.003916, -0.006946, -0.00149, -0.014876, 0.004325, 0.006585, -0.003934, -0.001041, -0.005414, -0.00593, 0.002646, -0.006886, 0.007276, -0.003234, -0.007308, 0.002372, -0.004521]]}, "free_energy": -657.17979072, "key_value_pairs": {"perms_num": 6}, "mtime": 25.083162787524447, "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", [6.87322, 13.69014, 8.94913, 7.49459, 14.12706, 11.09888, 5.46334, 11.8094, 9.1502, 9.50746, 14.97584, 10.83553, 8.67132, 13.27535, 13.44046, 5.17423, 9.07961, 10.66461, 10.61331, 14.13825, 12.6403, 6.14877, 8.53945, 12.74407, 8.01456, 9.92258, 14.53212, 5.76359, 9.10991, 7.58583, 9.42539, 11.69669, 14.74252, 9.36124, 14.21753, 7.4902, 10.83979, 14.77947, 9.12003, 7.2614, 6.59326, 12.32554, 11.39593, 10.72009, 14.69327, 11.04376, 13.28041, 6.27547, 9.77419, 8.49615, 14.6921, 7.35109, 7.77016, 6.46748, 10.22581, 11.50385, 5.3079, 12.64891, 12.22984, 13.53252, 8.60407, 9.27991, 5.30673, 8.95624, 6.71959, 13.72453, 12.7386, 13.40674, 7.67446, 10.57461, 8.30331, 5.25748, 11.98544, 10.07742, 5.46788, 9.16021, 5.22053, 10.87997, 14.23641, 10.89009, 12.41417, 10.63876, 5.78247, 12.5098, 13.85123, 11.46055, 7.25593, 9.38669, 5.86175, 7.3597, 11.32868, 6.72465, 6.55954, 14.82577, 10.92039, 9.33539, 10.49254, 5.02416, 9.16447, 14.53666, 8.1906, 10.8498, 12.50541, 5.87294, 8.90112, 13.12678, 6.30986, 11.05087, 8.2292, 12.21175, 11.66791, 6.77624, 10.62973, 10.47312, 7.68175, 10.96221, 11.51398, 7.48452, 12.84633, 9.33245, 8.11999, 13.30559, 10.6815, 6.52072, 11.55775, 9.33957, 9.60752, 13.89418, 10.66347, 8.55529, 12.46853, 8.36413, 9.14072, 12.51506, 12.78349, 7.77658, 9.92224, 12.43013, 7.18127, 10.6118, 8.36161, 6.26904, 9.21706, 10.65831, 10.28949, 13.29698, 11.99569, 8.38107, 11.18448, 7.86419, 6.97055, 8.73515, 12.0235, 8.63519, 9.99799, 13.61735, 6.77653, 9.22506, 8.00784, 9.55289, 11.31885, 13.7173, 9.70882, 13.30048, 8.006, 10.45186, 13.76463, 9.34249, 6.97657, 8.75925, 9.43294, 9.14657, 10.60147, 6.8848, 11.41797, 12.3889, 11.76571, 7.87163, 7.46117, 11.98769, 11.05211, 10.7662, 13.63522, 11.57319, 12.81107, 9.3534, 10.82021, 12.57687, 7.09071, 9.63322, 8.74969, 13.62152, 7.89794, 8.41946, 7.18295, 8.06909, 7.85593, 9.50126, 10.36678, 11.25031, 6.37848, 12.10206, 11.58054, 12.81705, 8.94789, 9.2338, 6.36478, 11.93091, 12.14407, 10.49874, 9.17979, 7.42313, 12.90929, 8.42681, 7.18893, 10.6466, 10.85343, 9.39853, 13.1152, 12.12837, 12.53883, 8.01231, 8.58203, 7.6111, 8.23429, 10.44711, 8.68115, 6.2827, 13.02343, 11.24075, 10.56706, 11.36481, 10.00201, 6.38265, 9.54814, 6.23537, 10.65751, 13.22347, 10.77494, 11.99216, 10.29118, 6.69952, 11.994, 11.61893, 8.81552, 12.13581, 13.02945, 11.26485, 7.9765, 9.71051, 6.70302, 8.00431, 10.85928, 7.48494, 7.21651, 13.73096, 10.78294, 9.34169, 12.81873, 9.3882, 11.63839, 11.44471, 7.53147, 11.63587, 12.22342, 10.07776, 7.56987, 10.39248, 6.10582, 9.33653, 12.31825, 9.03779, 8.48602, 13.47928, 8.44225, 10.66043, 11.88001, 6.69441, 9.3185, 12.51548, 7.15367, 10.66755, 11.7708, 7.78825, 8.33209, 13.22376, 9.37027, 9.52688]]}, "stress": {"__ndarray__": [[6], "float64", [0.0001302540539480577, 0.00010958841723225825, 0.00011552409241097323, -1.3288172929005458e-05, -1.2170942795472353e-05, -9.817893855014366e-06]]}, "unique_id": "d74996b46bf81f369bb76df5867265de", "user": "mse-gucc"}, "ids": [1], "nextid": 2}