{"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": 20.636176035935225, "energy": -586.63597364, "forces": {"__ndarray__": [[78, 3], "float64", [-0.003179, -0.000998, -0.000285, 0.001613, -0.003734, -0.002076, 0.000785, -0.00108, -0.001686, 0.002271, -0.002556, -0.002915, 0.003957, -1e-05, -0.00345, 0.00226, 7.7e-05, -0.000272, -0.002719, 0.002031, 0.002023, -0.002429, 0.001833, 0.001237, -0.001992, -0.003207, -0.002764, -0.000565, -0.001888, -0.000628, -0.000896, 0.002668, 0.00112, 0.003882, -0.000613, 0.002404, -0.000527, -0.004243, 0.001482, 0.002485, 0.000826, 0.001818, -0.000961, 0.00283, 0.002563, 0.003038, 0.000174, 0.00204, 0.002018, 0.001064, 0.002068, 0.003903, -0.003566, 0.0005, -0.000747, -0.00088, -0.000939, -0.003156, -0.000359, -0.006517, 0.00255, -0.003622, -0.004949, 0.001834, -0.000284, -0.001064, -0.002149, -0.001211, 0.001988, 0.001892, -0.001078, 0.000242, -0.001126, -0.001351, -0.001669, -0.002396, -0.000373, 0.002278, -0.000797, -0.00344, -0.001984, -0.003452, 0.000116, -0.001779, 0.004328, -0.000856, -0.000404, 0.001657, 0.006254, -0.00184, -0.002785, -0.001627, 0.000732, -0.007204, -0.006214, 0.003215, -0.005909, 0.002009, -0.001597, -0.000672, -0.000421, -0.003984, 0.001136, 0.001252, -0.004312, -0.001144, 0.002777, -0.000642, 0.001911, -0.000622, 0.000752, -0.000584, -0.001816, -0.006373, -0.001899, -0.001895, -0.001482, 3.2e-05, -0.004717, 0.000796, -0.002651, -0.00041, -0.000955, 0.00513, -0.001963, 0.002164, -0.00319, 0.003135, -0.002214, -0.001462, -0.000461, 0.007498, 0.002492, -0.003279, 0.000384, -0.001293, -0.000989, 0.000766, 0.008364, 0.001483, -0.001568, 0.000165, 0.005401, -0.004433, 0.0015, 0.001649, -0.000875, -0.000611, 0.001814, 0.000627, -0.002923, -0.004578, 0.00072, -0.001914, 0.001686, 9.7e-05, 0.003335, 0.007678, 0.000121, 0.008473, -0.004142, 0.001429, -0.00016, 0.000792, -0.001177, 0.001755, 0.000441, 0.00053, -0.002078, -0.000552, -7.8e-05, 0.001258, -0.00034, 0.001535, -0.003363, 0.001833, 0.006129, 0.005187, 0.001505, 0.003384, -0.001312, 0.001035, 0.000166, -0.006413, 0.005322, -0.002382, -0.000684, 0.001063, -0.00107, -1.6e-05, 0.002598, 0.000589, -0.001081, -0.000664, 0.001573, 0.006765, 0.002207, -0.004068, 0.000792, 0.000333, 0.000462, -0.000144, -0.003058, -0.001683, 0.000378, -0.001326, 0.001638, -0.00091, -0.000334, -0.001494, -4.6e-05, 0.000304, 0.005072, -0.003752, -0.000806, 0.004508, 0.002824, 0.008651, -0.000179, -0.006038, -0.005321, 0.000376, -0.00098, 0.000397, 0.00422, 0.000971, 0.005608, 0.00124, -0.001883, -0.001634, 0.00355, -0.000751, 0.003675, -0.000245]]}, "free_energy": -586.90401618, "key_value_pairs": {"perms_num": 1}, "mtime": 25.09912668567309, "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", [7.28815, 13.24569, 12.51601, 5.23927, 10.89419, 10.90694, 5.62176, 12.0724, 9.08791, 6.66132, 9.95393, 13.5993, 7.32938, 11.99633, 6.39679, 5.90226, 8.96542, 7.48073, 10.45701, 14.818, 9.17116, 13.27449, 13.5662, 10.87361, 7.53814, 5.83055, 10.82764, 11.3225, 9.02069, 14.63535, 12.64024, 13.27673, 7.43296, 11.65162, 10.01311, 5.3666, 10.20905, 5.79851, 12.56741, 13.97561, 11.52959, 7.51826, 14.12222, 9.05822, 12.49842, 12.31468, 6.42893, 12.48635, 10.55906, 5.19201, 9.12947, 13.89304, 8.34117, 7.50781, 7.88797, 12.47649, 11.9688, 6.32151, 10.76758, 10.6656, 7.15804, 11.187, 11.84764, 7.69944, 12.56337, 9.39423, 8.29078, 13.02605, 10.59875, 6.57179, 11.53914, 9.32927, 9.60191, 13.4626, 10.62366, 8.42601, 12.56427, 8.20795, 9.25844, 12.32429, 12.63428, 7.40333, 10.00681, 12.7658, 7.00524, 10.70749, 8.14869, 6.63221, 9.27585, 10.60162, 10.23513, 13.0107, 11.84521, 7.8981, 11.51799, 7.23067, 7.21777, 8.84953, 11.78873, 8.80622, 9.99215, 13.33207, 6.83985, 9.23461, 8.02808, 9.64368, 11.17368, 13.3191, 9.77204, 12.98556, 8.18215, 10.40104, 13.71914, 9.36312, 6.84108, 8.55275, 9.39795, 9.04299, 10.70481, 6.66629, 11.57532, 12.63072, 11.86605, 8.0586, 7.7173, 11.81529, 11.01221, 10.75818, 13.35967, 11.76864, 13.06799, 9.39628, 10.72617, 12.28325, 7.45318, 9.60414, 8.86392, 13.3125, 8.03784, 8.55179, 7.36295, 7.64521, 7.4287, 9.37359, 10.35174, 11.14877, 6.6869, 11.94026, 11.44659, 12.58146, 9.02651, 9.25652, 6.67953, 12.50285, 12.78578, 10.65791, 9.24188, 7.72536, 12.54607, 8.13822, 6.75245, 10.63508, 11.06421, 9.24299, 13.57004, 12.11574, 12.50281, 8.04203, 8.42544, 7.42306, 8.15259, 10.37872, 8.78981, 6.6412, 13.17003, 11.40896, 10.62635, 11.31108, 9.9853, 6.43165, 9.62828, 6.47842, 10.60374, 12.94692, 10.7409, 11.81566, 10.23897, 6.73302, 11.95871, 11.98409, 8.55696, 12.62446, 13.03014, 11.2353, 8.03242, 9.73365, 6.94387, 8.13356, 10.72587, 7.68894, 7.42061, 13.37777, 10.69689, 9.4161, 13.15982, 9.24906, 11.96463, 11.72398, 7.2231, 11.97129, 12.45715, 10.00245, 7.37918, 10.39156, 6.27694, 9.34414, 13.00212, 8.75264, 8.04078, 13.14729, 8.57611, 10.59487, 11.73873, 7.00074, 9.37838, 12.32494, 7.45401, 10.58909, 11.9531, 7.67172, 8.18968, 13.38464, 9.30612, 9.41066]]}, "stress": {"__ndarray__": [[6], "float64", [0.00010905788895655815, 9.738002538203059e-05, 8.465982978348052e-05, -6.303924217142091e-07, -1.4567682299811525e-05, 7.839335462109374e-06]]}, "unique_id": "34cdf62bb54e16c77d3aba41862d14fa", "user": "mse-gucc"}, "ids": [1], "nextid": 2}