{"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": 20.635554816913263, "energy": -644.06336318, "forces": {"__ndarray__": [[96, 3], "float64", [0.001655, 0.008831, 0.006318, -0.007541, 0.009364, -0.0088, -0.007241, -0.003466, 0.003174, 0.005697, -0.012434, 0.002726, 0.001551, -0.003851, -0.000608, 0.005115, 0.000692, -0.000211, 0.004009, -0.003368, -0.017517, 0.011001, 0.001093, 0.001223, 0.001603, -0.000101, 0.002974, 0.005674, -0.000465, -0.008247, 0.002193, -0.007751, -0.002803, -0.002243, -0.004862, 0.004379, 0.007008, 0.011799, 0.007891, -0.004683, -0.012347, 0.011192, 0.000135, -0.001295, -0.015964, 0.005102, 0.011437, -0.003916, -0.000506, -0.003182, 0.011682, -0.008341, -0.004337, -0.005443, -0.004897, 0.002823, -0.010365, 0.011015, 0.011929, 0.005797, 0.000156, -0.006504, 0.00426, 0.00159, 0.014585, -0.0136, -0.010619, -0.010716, -0.007491, 9.8e-05, 0.000484, 0.016608, 0.000325, 0.005726, 0.006189, -0.004491, 0.011817, -0.012614, -0.0043, 0.001051, 0.011161, -0.005967, 0.006419, 0.010729, -0.012357, 0.001103, -0.004569, -0.002348, -0.001822, 0.002926, -0.003708, 0.009418, -0.001324, -0.00618, 0.000984, 0.008586, 0.002443, -0.001695, -0.007391, 0.003048, -0.011844, -0.003236, 0.006438, 0.003453, -0.009766, 0.005811, -1.9e-05, 0.009464, 0.006916, -0.019744, 0.002251, 0.001799, -0.015388, -0.009076, 0.002662, -0.003912, 0.002554, 0.01696, 0.001617, 0.001941, 0.003235, -0.001251, 0.000509, 0.002796, 0.000278, -0.001493, 0.001613, 0.00158, 0.004277, -0.000411, 0.012185, -0.000626, -0.01565, -0.00073, 0.003303, 0.01154, -0.006189, 0.020699, 0.004815, 0.001213, -0.007369, -0.00602, 0.0035, -0.00058, 0.028033, 0.009158, -0.007952, -0.003317, -0.012935, -0.007408, 0.005035, -0.004826, 0.015657, -0.004336, 0.009508, 0.005922, -0.011285, -0.009542, 0.000462, 0.00824, 0.004719, 0.013266, -0.005481, 0.006216, -0.014263, -9.8e-05, 0.018093, -0.012613, -0.002705, -0.009, -0.007328, -0.011776, 0.012064, -0.003774, -0.015738, 0.011971, 0.001252, -0.018223, 0.005515, -0.003397, -0.013432, -0.006513, 0.007005, 0.002931, 0.001692, -0.005762, 0.004982, -0.014297, -0.014845, 0.006439, -0.002232, 0.004265, -0.008477, -0.001385, 0.002376, 0.0067, -0.010088, 0.004438, 0.002395, 0.016256, 0.011266, 0.012979, 0.013768, -0.004462, -0.002698, -0.002556, -0.005125, -0.004361, 0.002156, 0.009223, -0.01183, -0.010907, -0.006661, -0.004121, -0.004694, -0.001656, 0.013356, -0.011328, 0.003063, 0.020076, -0.013954, -0.003209, 0.006816, -0.01118, -0.007058, 0.015617, 0.002083, -0.010666, 0.015016, -0.004995, 0.010621, 0.00127, 0.006162, -0.009154, -0.008626, -0.01672, 0.005528, -0.00037, -0.004505, 0.017168, 0.011697, -0.015889, -0.00077, -0.007977, -0.011932, 0.006937, -0.00092, 0.014174, 0.003006, -0.010332, -0.001529, -0.00778, -0.010548, 0.008451, -0.011935, 0.008986, 0.000522, 0.002308, 0.008059, 0.008622, 0.001558, -0.015687, 0.003584, 0.009582, -0.003974, -0.001544, -0.014509, -0.007421, 0.000753, 0.01467, -0.009273, 0.012502, -0.008934, -0.001781, 0.013927, -0.001808, -0.014352, -0.006442, 0.008407, 0.005833, 0.00222, -0.002848, 0.000854, 0.009258, -0.002386, -0.002674, -0.000489, 0.008524]]}, "free_energy": -644.25630331, "key_value_pairs": {"perms_num": 6}, "mtime": 25.587837721836976, "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", [6.23141, 11.82596, 12.27924, 7.39001, 13.91587, 10.74902, 5.70567, 12.00791, 9.49409, 9.61132, 14.81994, 10.83099, 7.66176, 13.58932, 7.39838, 8.94983, 13.35615, 13.57067, 6.69164, 9.88939, 13.62479, 5.95581, 10.91089, 7.37339, 5.18125, 9.01404, 10.96623, 9.50475, 11.41975, 14.68476, 9.86416, 14.24658, 7.51709, 5.64269, 7.95844, 8.97466, 8.53817, 11.16827, 5.53531, 11.96385, 13.59104, 12.58658, 7.11984, 6.96841, 12.43921, 12.20925, 14.26439, 9.17099, 9.34557, 8.55628, 14.60783, 7.13193, 8.13516, 6.52876, 8.83111, 8.93169, 5.39148, 13.37297, 13.42023, 10.82852, 9.11169, 6.69529, 13.46936, 11.56307, 8.97061, 14.46547, 12.80834, 12.97811, 7.413, 8.00675, 6.32398, 7.55782, 11.50343, 9.96688, 5.3149, 9.40476, 5.22437, 11.02338, 14.07978, 11.18326, 12.48362, 10.92121, 6.82114, 6.37647, 14.70428, 11.12166, 9.16935, 14.13746, 8.88529, 12.60151, 12.11425, 6.43514, 12.62723, 13.5177, 10.03684, 6.42862, 10.55286, 5.11397, 9.03241, 13.23673, 6.53709, 10.50653, 12.9021, 6.98181, 7.72347, 14.53072, 8.72869, 9.25378, 8.23629, 12.19204, 11.76557, 6.77967, 10.57288, 10.58987, 7.10255, 11.22389, 11.89777, 7.83251, 12.42843, 9.33417, 8.18658, 13.1341, 10.60448, 6.68782, 11.46728, 9.39373, 9.60113, 13.71012, 10.63025, 8.26616, 12.83141, 7.96723, 9.20826, 12.54357, 12.83858, 7.4133, 10.00591, 12.76588, 6.83845, 10.74609, 8.05574, 6.25382, 9.18113, 10.67494, 10.17274, 12.88191, 11.74792, 8.10897, 11.396, 7.57971, 7.29594, 8.9334, 11.71803, 8.82899, 10.03089, 13.18557, 7.15414, 9.32171, 8.27755, 9.61159, 11.24607, 13.58316, 9.75657, 13.25329, 8.02344, 10.33084, 13.3268, 9.40591, 6.57818, 8.44691, 9.34956, 8.93969, 10.78953, 6.50848, 11.63852, 12.73817, 11.93981, 7.89025, 7.58656, 11.91346, 11.0141, 10.74049, 13.29888, 11.81598, 13.23365, 9.35453, 10.73558, 12.27412, 7.40121, 9.57942, 8.7951, 13.54044, 7.88299, 8.49764, 7.27423, 7.67725, 7.40357, 9.43362, 10.39137, 11.19358, 6.70048, 11.93443, 11.40166, 12.59819, 8.98447, 9.22805, 6.45919, 12.51499, 12.72673, 10.64571, 9.22524, 7.52218, 12.72454, 8.24881, 6.98935, 10.56417, 11.07844, 9.23553, 13.49224, 12.09799, 12.4044, 8.05961, 8.35673, 7.24717, 8.08447, 10.39153, 8.89681, 6.8147, 13.06291, 11.34375, 10.59522, 11.30579, 10.01595, 6.41647, 9.5803, 6.26584, 10.64879, 13.16899, 10.77337, 11.97715, 10.23344, 7.08357, 11.72106, 11.91218, 8.63266, 12.42125, 12.68813, 11.05504, 8.25155, 9.82134, 7.09952, 8.28027, 10.80655, 7.54416, 7.23467, 13.65207, 10.76906, 9.37031, 13.22919, 9.22541, 12.03397, 11.6859, 7.22374, 11.94453, 12.66521, 10.03175, 7.16142, 10.37981, 6.18553, 9.32371, 12.63012, 9.0007, 8.23633, 12.97786, 8.6896, 10.66726, 11.53999, 7.11565, 9.41119, 12.41853, 7.30314, 10.60727, 12.05971, 7.62381, 8.10446, 13.54102, 9.24542, 9.39746]]}, "stress": {"__ndarray__": [[6], "float64", [0.0001388361289961472, 0.00011322721705264819, 7.168373231076922e-05, 7.327531713786946e-06, -2.168300270331844e-05, -5.232257100227935e-05]]}, "unique_id": "1109b14534de6a32f4cdff67b6fda4a7", "user": "mse-gucc"}, "ids": [1], "nextid": 2}