{"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": 20.635546899588274, "energy": -666.56425022, "forces": {"__ndarray__": [[96, 3], "float64", [-0.008468, -0.004514, -0.006759, 0.002095, -0.014661, -0.007037, -0.0077, 0.001885, 0.016636, 0.006176, 0.005437, 0.006689, -0.022888, -0.001437, -0.020099, -0.016189, -0.007126, -0.00572, 0.007191, 0.009005, 0.011268, -0.013216, -0.004387, -0.005542, -0.007662, 0.015317, -0.002083, -0.001851, -0.01819, 0.000686, 0.015602, 0.002175, -0.002895, -0.002447, 0.017738, 0.004031, -0.004304, 0.033687, -0.001889, -0.015478, -0.00375, 0.003886, 0.003051, 0.018888, 0.011731, -0.01824, -0.011782, 0.018253, 0.017927, 0.005668, 0.029379, -0.013644, 0.00322, 0.006156, 0.008096, 0.004185, -0.007482, 0.008751, 0.001532, -0.016976, 0.00847, 0.005943, -0.012386, -0.014203, -0.010828, 0.009889, -0.007262, 0.003555, 0.008983, 0.009381, 0.00563, 0.015205, 0.012875, 0.007103, 0.002512, 0.017581, 0.004975, -0.026735, 0.007697, -0.011607, 0.000312, -0.000976, 0.008832, 0.006607, 0.007826, -0.013702, -0.003165, 0.012831, 0.002396, 0.010987, -0.008023, -0.01081, 0.005655, 0.00553, -0.009831, -0.004678, -0.014451, -0.006855, -0.010897, -0.008702, -0.002363, -0.013672, 0.012968, -0.027532, 0.002245, 0.012007, -0.007516, -0.010386, -0.047791, -0.054021, 0.00146, -0.020556, 0.004756, -0.046734, 0.06192, 0.071601, 0.038492, -0.011608, 0.016054, 0.034, 0.009608, 0.015142, -0.025752, 0.003685, 0.005473, -0.020391, 0.009824, 0.014768, -0.000948, 0.02444, 0.005095, -0.037017, -0.001213, -0.015282, 0.012458, 0.011527, -0.029819, 0.0139, 0.005869, 0.011757, -0.015527, -0.007942, -0.018602, -0.009637, 0.027793, 0.011513, 0.009629, -0.027419, -0.012765, -0.023599, -0.011387, -0.009249, -0.008016, -0.012013, 0.019759, 0.0007, -0.019504, 0.004727, 0.003616, 0.011044, -0.018214, 0.003811, -0.003852, 0.022029, 0.011672, 0.004157, 0.004068, -0.025494, -0.027356, 0.003207, 0.011529, -0.000547, 0.054578, -0.007022, -0.013965, 0.017436, 0.00887, 0.013087, -0.019621, 0.010614, -0.002631, -0.018459, 0.017153, -0.022997, 0.010756, -0.019841, -0.034694, 0.008475, -0.021817, 0.020916, -0.035019, 0.002068, -0.001605, 0.024421, -0.009585, 0.00139, -0.009998, 0.043639, 0.021787, -0.005746, -0.014621, -9.9e-05, 0.013617, 0.008784, -0.008161, -0.044762, -0.002502, 0.004229, -0.014985, -0.013669, -0.026317, -0.006706, 0.020764, 0.003234, 0.007033, 0.01461, 0.019245, 0.012015, 0.010963, 0.033357, -0.001294, 0.011984, 0.074091, -0.021983, -0.031926, 0.009136, 0.029553, -0.010529, 0.005001, -0.024139, -0.073729, -0.022895, 0.007916, -0.012728, -0.014364, -0.020029, -0.033318, -0.012793, -0.023783, 0.027327, 0.019556, 0.015917, 0.046745, -0.041251, -0.028384, 0.032376, -0.008549, 0.00936, -0.023964, -0.057855, 0.016817, 0.002193, -0.018455, 0.005604, -0.014867, -0.014595, 0.115838, 0.076762, 0.049927, 0.027644, -0.026664, 0.005812, -0.029285, -0.008433, 0.00582, -0.01344, -0.013436, 0.007093, -0.000162, 0.032161, -0.005943, -0.014111, -0.005529, -0.013963, -0.005598, 0.011675, 0.01504, -0.003733, -0.008072, 0.004053, -0.005794, 0.019331, 0.02973, 0.010857, -0.005979, 0.009598, -0.083083, 0.019348]]}, "free_energy": -666.56425022, "key_value_pairs": {"perms_num": 6}, "mtime": 25.079082815885545, "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", [7.41293, 13.98268, 10.89684, 5.62916, 12.03341, 9.40458, 9.42514, 14.95611, 10.85573, 6.74599, 10.25826, 13.56445, 5.81312, 11.09346, 7.41091, 5.13217, 9.22006, 10.80229, 10.2113, 14.15966, 12.75471, 7.50816, 12.08666, 6.35089, 6.00022, 8.36396, 12.63935, 5.80587, 8.97183, 7.35866, 9.2607, 11.67767, 14.49768, 9.57005, 14.04218, 7.2837, 10.57373, 14.9234, 9.0725, 5.60478, 7.76951, 9.1956, 12.347, 13.71767, 12.36798, 7.2547, 6.65322, 12.58786, 11.3401, 10.97326, 14.76123, 12.59285, 14.03159, 9.21232, 7.52336, 7.8782, 6.43408, 10.34936, 11.79445, 5.46646, 12.83792, 12.01294, 13.67679, 9.20817, 6.84679, 13.64978, 7.65964, 5.78632, 10.59386, 11.33622, 8.75389, 14.53246, 10.39104, 8.20938, 5.50249, 11.65917, 10.00191, 5.23816, 14.16908, 10.8924, 12.27187, 13.89768, 11.72961, 7.72929, 12.02789, 6.47903, 12.71772, 13.4816, 10.04029, 6.32442, 10.24839, 5.26013, 9.10406, 14.08622, 8.37203, 7.63241, 14.46738, 8.26268, 10.78825, 12.4491, 5.65221, 9.14558, 13.35849, 6.3543, 10.92966, 12.61797, 6.75813, 7.24588, 8.22312, 12.17626, 11.70423, 6.71152, 10.63007, 10.56298, 7.36209, 11.02881, 11.66762, 7.74651, 12.52326, 9.37482, 8.17048, 13.21888, 10.62832, 6.60884, 11.51306, 9.35947, 9.59781, 13.88897, 10.66627, 8.44219, 12.52193, 8.24362, 9.3325, 12.2416, 12.45874, 7.42636, 9.97803, 12.73508, 6.71537, 10.80208, 7.96208, 6.22924, 9.21638, 10.6572, 10.26161, 13.33062, 12.02335, 7.91019, 11.53453, 7.22604, 6.86305, 8.67958, 12.03872, 8.83401, 9.95933, 13.23737, 6.68885, 9.22308, 7.96016, 9.60015, 11.23926, 13.53593, 9.73371, 13.23958, 8.03266, 10.41588, 13.86594, 9.3163, 6.48988, 8.41771, 9.34114, 9.03923, 10.67605, 6.76162, 11.74967, 12.8608, 12.00306, 7.81315, 7.41999, 12.03725, 11.09465, 10.78766, 13.70868, 11.84845, 13.22214, 9.36396, 10.75081, 12.25152, 7.49968, 9.61784, 8.88725, 13.23914, 7.90787, 8.50503, 7.26387, 7.71129, 7.55763, 9.43635, 10.39755, 11.26251, 6.43919, 12.18346, 11.59572, 12.90058, 9.03615, 9.34826, 6.76321, 12.2089, 12.50171, 10.62419, 9.20949, 7.52942, 12.77471, 8.14612, 6.78283, 10.64035, 11.06155, 9.21282, 13.55998, 11.88085, 12.24611, 8.19726, 8.47289, 7.61693, 8.33166, 10.40787, 8.76334, 6.46439, 12.92661, 11.3659, 10.59904, 11.35163, 10.00766, 6.29081, 9.66063, 6.63603, 10.62534, 13.11728, 10.75026, 11.95178, 10.2215, 7.04412, 11.75752, 11.92911, 8.62096, 12.49923, 12.96327, 11.22556, 8.04871, 9.84377, 7.19637, 8.29589, 10.78027, 7.79464, 7.5414, 13.16928, 10.61354, 9.40114, 12.84118, 9.2884, 11.8025, 11.68831, 7.22368, 11.96793, 12.70626, 9.99296, 7.09989, 10.41383, 6.32289, 9.3724, 13.09862, 8.71352, 7.99694, 13.38913, 8.47939, 10.63613, 11.96205, 6.61746, 9.33497, 12.60926, 7.11683, 10.68487, 12.17164, 7.45838, 7.97726, 13.25625, 9.27435, 9.37577]]}, "stress": {"__ndarray__": [[6], "float64", [4.69361486266421e-05, -2.565260250738019e-05, -7.862429045875141e-05, 9.759847820143652e-05, -5.0456359773640254e-05, 4.362814878992397e-06]]}, "unique_id": "49de1e8c75b36e5de422bd51081f3cd9", "user": "mse-gucc"}, "ids": [1], "nextid": 2}