{"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": 20.636165850147894, "energy": -620.5916576, "forces": {"__ndarray__": [[84, 3], "float64", [-0.00145, -0.006815, -0.008907, 0.001133, -0.002456, -0.003571, -0.001508, 0.001527, -0.006346, 0.001268, 0.001718, -0.00082, 0.003747, -0.003953, 0.002305, -0.000897, 0.005453, -0.003462, 0.007429, 0.007114, 0.007171, -0.001492, 0.001175, 0.003543, 0.002573, -0.006257, 0.001753, -0.00604, -0.00277, -0.001801, 0.006174, 0.001949, -0.003119, 0.002889, 0.003677, 0.000863, -0.004053, -0.003304, -0.005808, -0.001651, -0.004444, -0.004974, 0.000155, -0.002152, -0.000653, 0.001794, -0.002396, -0.001482, 0.003899, 0.001261, 0.008784, -0.007054, 0.000944, 0.003054, -0.001426, 0.00067, 0.00203, -0.000378, -0.001873, 0.005015, -0.000995, -0.000252, 0.000535, -0.000443, 0.007067, 0.007985, 0.00273, 0.000667, 0.004857, -0.003663, 0.000302, -0.000755, -0.002723, 0.00671, 0.003585, -0.000546, -0.000411, -0.000296, -0.001937, 0.003911, -0.001754, 0.001726, -0.00555, 0.004988, 2.1e-05, -0.000796, -0.009976, -0.000673, 0.003385, -0.003575, -0.000276, 0.002973, -0.006529, -0.002048, -0.003415, -0.003619, 0.002557, -0.001254, -0.001668, 0.002679, -0.000623, -0.001069, 0.00498, -0.001801, -0.003385, -0.00043, 0.007039, -0.009367, -0.00694, 0.005384, 0.000309, 0.003515, -0.002509, 0.003404, 0.004246, -0.004184, -0.000194, -0.010003, 0.000701, -0.000312, -0.003372, -0.000787, -0.003712, -0.005558, 0.002854, 0.00227, 0.002972, -0.000451, 0.002375, 0.002166, -0.002557, -0.002335, 0.003417, -0.000871, 0.008072, -0.002625, 0.002367, -0.002581, 0.001695, -0.001342, -0.000104, 0.001288, 0.002509, 0.000271, 0.003088, 0.000535, -0.00178, 0.000448, 0.00034, 0.005361, 0.003505, -0.004776, -0.000401, -0.006213, -0.002612, -0.003954, 0.005256, 0.000521, -0.000177, -0.000379, -0.005771, 0.004684, -0.002069, 0.004823, 0.004738, -0.002214, -0.001908, 0.005317, -0.001008, 0.000291, -0.002804, 0.000475, 0.002845, 0.004252, -0.0006, 0.001287, -0.003971, -3.5e-05, -0.00033, 0.000157, -0.005284, 0.005261, 0.002994, 0.002703, 0.001712, 0.000306, -0.001179, -0.002444, 0.001703, -0.001727, 0.007101, -0.00407, 0.001785, -0.009495, -0.001159, 0.002859, -0.001494, -0.00305, -0.002967, -0.002383, -0.003191, 0.004667, -0.006181, 0.000322, -0.002859, -0.002247, 0.002346, 0.001814, -0.002305, -0.003974, 0.004218, -0.002935, -8.8e-05, -8.1e-05, 0.00143, 0.000819, 0.007973, -0.005128, 0.001992, -0.002602, 0.006704, 0.000176, -0.006578, 0.000174, 0.002964, 0.000328, 0.001361, 0.003754, -0.001694, 0.002948, -0.003146, 0.001563, -0.004157, -0.000994, -0.000465, 0.000815, 0.001788, -0.002431, 0.000261, 0.001699, 0.007374, 0.003538, 0.00543, -0.005226, 0.005518, -0.00172, 0.005129, 0.003635, 0.00055, -0.004442, -0.005067, 0.002133]]}, "free_energy": -620.5916576, "key_value_pairs": {"perms_num": 6}, "mtime": 25.57707184018635, "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", [7.2857, 13.18398, 12.71389, 5.29105, 10.91736, 10.94385, 7.49772, 14.28804, 10.73264, 5.65416, 12.02804, 9.0526, 9.71366, 14.85042, 10.81982, 8.17029, 10.18864, 14.5733, 5.9344, 9.01844, 7.28337, 5.45575, 8.00107, 9.26399, 8.41241, 10.92195, 5.42637, 9.39397, 8.25785, 14.66948, 6.91766, 6.24484, 9.17761, 10.53724, 11.76426, 5.33026, 13.17102, 13.73454, 10.92473, 11.5019, 9.12003, 14.67291, 12.62566, 13.27999, 7.49816, 14.56264, 11.93925, 10.77546, 11.73739, 9.82794, 5.32758, 14.02435, 10.84914, 12.7117, 10.1923, 5.80427, 12.50404, 13.93356, 11.48179, 7.49755, 12.30717, 6.4921, 12.50447, 10.36963, 5.11456, 9.07639, 12.55179, 5.74848, 9.22969, 12.75917, 6.94449, 7.29147, 7.85715, 12.5439, 12.01593, 6.34983, 10.75966, 10.65397, 7.21756, 11.19307, 11.8323, 7.69497, 12.58427, 9.43457, 8.0893, 13.35951, 10.66161, 6.60248, 11.53188, 9.34292, 9.63426, 13.75998, 10.6609, 8.45348, 12.46611, 8.30639, 9.26741, 12.28419, 12.53726, 7.63648, 10.08149, 12.49075, 7.04931, 10.66917, 8.16544, 6.61339, 9.26544, 10.56224, 10.2351, 12.97346, 11.80587, 8.04349, 11.32056, 7.50793, 7.29369, 8.91391, 11.69156, 8.66312, 10.03713, 13.59621, 6.77265, 9.20084, 7.98162, 9.63521, 11.1504, 13.27136, 9.81976, 12.85928, 8.22731, 10.4375, 13.35896, 9.44732, 6.47968, 8.40563, 9.33556, 8.90071, 10.75419, 6.40308, 11.56702, 12.54349, 11.80764, 8.16892, 7.79329, 11.77059, 10.95947, 10.71272, 13.28044, 11.75267, 13.0203, 9.43413, 10.73603, 12.25859, 7.4142, 9.56537, 8.72298, 13.68379, 8.06752, 8.58164, 7.46168, 7.49458, 7.17349, 9.33732, 10.40364, 11.28679, 6.3158, 11.92175, 11.41247, 12.54292, 9.03282, 9.28214, 6.72824, 12.5635, 12.84072, 10.68968, 9.26234, 7.74145, 12.58542, 8.37771, 7.02529, 10.55158, 11.07722, 9.23872, 13.65865, 12.099, 12.47572, 8.05107, 8.44493, 7.45614, 8.19399, 10.36198, 8.85881, 6.72029, 13.52798, 11.56776, 10.68125, 11.32417, 9.98146, 6.34191, 9.64107, 6.52688, 10.56657, 13.17615, 10.75553, 12.00986, 10.23846, 6.76398, 11.95041, 11.93973, 8.59803, 12.60442, 13.00757, 11.22912, 8.05308, 9.77554, 7.02204, 8.19351, 10.72856, 7.72796, 7.45904, 13.38808, 10.73259, 9.43862, 12.81253, 9.30147, 11.83757, 11.70558, 7.23984, 11.94878, 12.39948, 9.99232, 7.397, 10.40452, 6.19473, 9.31166, 12.69155, 8.91002, 8.16408, 13.00308, 8.59008, 10.58173, 11.93269, 6.65711, 9.32173, 12.30695, 7.41671, 10.56433, 12.1292, 7.52028, 7.99298, 13.26179, 9.37418, 9.42076]]}, "stress": {"__ndarray__": [[6], "float64", [8.3511392104318e-05, 9.800417629461892e-05, 0.00014583286072626233, 1.2370671087500618e-05, -4.92455070032189e-06, 1.0566874950120356e-05]]}, "unique_id": "3e91658be2e477c05425a7751550f957", "user": "mse-gucc"}, "ids": [1], "nextid": 2}