{"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": 20.602648834518345, "energy": -592.93996405, "forces": {"__ndarray__": [[78, 3], "float64", [0.001696, 0.000764, -0.00352, -0.000878, 0.001789, -0.001623, -0.001055, -0.001569, -0.000222, 0.002558, -0.00043, -0.001575, -0.00146, 0.001749, -0.000115, -0.000126, 0.0005, 0.0002, -0.001068, -0.000914, -0.001312, -0.000312, 0.00114, -0.002082, -0.00079, 0.000451, 0.001314, 0.002021, -0.002106, 0.001205, -0.00115, 0.00109, -0.001458, 7.9e-05, 0.002404, 0.000335, 0.001659, 0.00123, -0.001516, 0.001535, 0.000976, -0.001089, 0.001074, -0.001703, -0.00058, -0.001688, -0.001113, 0.000119, 0.003823, 0.003315, -0.002161, 0.00045, -0.002718, -0.001231, 0.001999, 0.001001, 0.000437, -0.000402, -0.001641, -0.002946, -0.001208, -0.000598, 0.000324, 0.00395, 0.002474, -0.000728, -0.000106, -0.000514, -0.000963, -0.001938, -0.004452, 0.002151, -0.006424, -0.00274, -0.001361, -0.004125, -0.003076, 0.002663, -0.001476, 0.001709, -0.001694, 0.001449, 0.002876, 8.4e-05, 0.000133, -0.000617, -0.000153, -0.000423, -0.001476, -0.002773, 0.000324, -0.004319, 0.003614, 0.000238, 0.000327, 0.001344, -0.000792, -0.002932, 0.002007, 0.001894, -0.003525, 0.00076, -0.004606, -0.004108, 0.003964, -0.00083, -0.000128, 0.001881, 0.003235, 0.002708, -0.000556, 0.001466, -5.4e-05, -0.001222, -0.002288, 0.000728, 0.000299, -0.000437, -0.000185, 0.002053, -0.000432, -0.000425, -0.001199, -0.000439, -0.002487, 0.001256, 0.00029, 0.000833, -0.001085, 0.000247, 0.001791, 0.002662, 0.001612, 0.001381, 0.002385, -0.004386, 0.00183, -0.003666, -0.000616, 0.000779, -0.00187, 0.00222, -0.003403, -0.000693, -0.002012, 0.000893, 0.000806, -0.000413, -0.002122, 0.001084, 0.003689, 0.000906, 0.001344, -0.00237, 0.001387, -0.001006, 0.000144, 0.001372, -0.001058, -0.002041, 7.1e-05, -0.001845, -0.000524, -8.3e-05, -0.001943, -0.004754, 0.001104, -0.006141, -0.000368, 0.000248, 0.004735, -0.000724, 0.001704, -0.000706, 0.004047, 0.002364, 0.005553, 0.003279, 0.000236, 0.001021, -0.000489, 0.00034, 0.004904, -0.000446, 0.002993, 0.001414, 0.003083, -0.002107, 0.001468, 0.001656, -0.000387, -0.003034, -0.000227, -0.000916, -0.001352, -0.000499, 0.001271, 0.001099, 0.004457, -0.001373, 0.004133, -5.6e-05, 0.002362, -0.001086, 0.000778, -0.000356, -0.002315, -0.001593, 0.001658, 0.001304, 1e-06, 0.00493, -0.000718, 0.00242, 0.000202, -0.006129, 0.001641, 5.3e-05, 0.001366, 0.001766, 0.001643, 0.003695, -0.003788, 0.000139, 0.002682, -0.000123, -0.003711, 0.000131, -0.00193, -0.001061, 2e-05, 0.000902, -0.000369, -0.001085]]}, "free_energy": -592.97604243, "key_value_pairs": {"perms_num": 1}, "mtime": 25.581133151418975, "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", [11.46959, 9.05275, 14.70271, 14.32548, 12.2066, 10.81378, 12.1658, 13.681, 12.40956, 9.28311, 8.31201, 14.64619, 12.59108, 11.94688, 13.76229, 5.25176, 11.0534, 10.87945, 14.81772, 10.86399, 9.1666, 10.68273, 11.6986, 5.34323, 8.49885, 11.00012, 5.28671, 5.50245, 7.94108, 9.2269, 10.47712, 8.37231, 5.43703, 9.60016, 5.82912, 7.47844, 13.76881, 11.67644, 7.30868, 12.43652, 5.85959, 9.18427, 14.18954, 10.98385, 12.59316, 10.54621, 14.75098, 9.16461, 7.30857, 8.06906, 6.38214, 14.04186, 8.8457, 12.46105, 8.00481, 12.28742, 11.83532, 6.307, 10.78087, 10.66881, 7.20944, 11.17127, 11.84281, 7.64032, 12.52522, 9.40471, 8.2274, 13.0391, 10.60519, 6.79643, 11.42741, 9.39666, 9.56696, 13.45715, 10.62081, 8.45287, 12.48459, 8.18028, 9.26665, 12.28037, 12.56366, 7.60717, 9.98124, 12.56217, 7.07913, 10.63546, 8.20429, 6.50782, 9.26414, 10.63165, 10.19718, 13.01426, 11.83067, 8.08944, 11.33939, 7.43166, 7.16783, 8.83633, 11.7579, 8.76787, 9.94973, 13.30354, 6.89414, 9.28242, 8.13045, 9.66212, 11.0843, 13.24796, 9.73848, 12.99929, 8.14918, 10.35991, 13.67729, 9.36749, 6.48103, 8.4496, 9.35129, 8.90627, 10.78519, 6.30064, 11.6805, 12.79364, 11.96244, 7.99942, 7.65419, 11.78738, 10.97606, 10.67433, 13.32044, 11.68229, 12.92459, 9.4474, 10.7508, 12.29697, 7.42014, 9.54512, 8.68584, 13.6423, 7.86757, 8.5178, 7.24622, 7.63351, 7.4345, 9.36874, 10.4355, 11.28448, 6.33774, 12.11626, 11.53612, 12.85332, 8.99256, 9.33417, 6.68434, 12.26732, 12.51993, 10.59511, 9.22403, 7.64524, 12.58878, 8.21425, 6.96031, 10.59117, 11.07599, 9.19551, 13.67729, 11.90891, 12.26754, 8.18546, 8.35155, 7.44662, 8.2108, 10.3711, 8.77618, 6.48046, 13.43221, 11.57463, 10.65946, 11.2301, 10.02673, 6.65292, 9.61677, 6.55046, 10.59047, 13.26148, 10.79442, 12.0396, 10.20226, 6.9927, 11.86787, 11.94886, 8.56574, 12.64027, 13.00756, 11.26995, 7.99823, 9.68662, 6.76256, 8.08004, 10.71123, 7.72125, 7.49368, 13.73194, 10.77307, 9.33147, 13.12975, 9.24368, 11.96819, 11.5459, 7.50528, 11.85949, 12.35007, 10.02349, 7.41662, 10.33284, 6.47951, 9.44158, 12.71965, 8.88795, 8.22206, 13.11066, 8.60178, 10.5884, 11.82985, 6.76467, 9.38838, 12.29982, 7.48631, 10.62634, 11.8564, 7.74172, 8.21915, 13.36415, 9.30337, 9.38273]]}, "stress": {"__ndarray__": [[6], "float64", [7.849946027623373e-05, 8.844842582289165e-05, 8.471600336561346e-05, -7.558467551444626e-06, 1.4704995500580958e-05, 6.060505361232644e-06]]}, "unique_id": "c6db68bfe35a433fbfecc9ee982ad6ab", "user": "mse-gucc"}, "ids": [1], "nextid": 2}