{"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": 20.635551953159073, "energy": -664.36453428, "forces": {"__ndarray__": [[96, 3], "float64", [-0.009027, 0.005719, -0.00302, -0.005371, -0.002789, 0.006514, -0.004162, 0.011593, 0.001869, -0.023151, -0.001756, 0.010896, -0.012616, 0.015104, -0.005307, -0.008704, -0.00195, 0.008183, -0.003754, 0.011277, 0.000115, -0.007644, 0.011243, 0.011551, -0.010213, 0.003621, -0.004765, 0.004201, -0.003518, -0.014642, 0.014744, 0.004511, 0.004367, 0.002793, -0.012318, 0.006389, 0.001363, 0.003902, 0.015063, -0.001025, 0.018204, -0.007988, 0.002427, 0.015164, -0.011319, -0.002906, 0.001651, 0.019481, -0.021352, -0.007133, -0.007887, -0.017805, -0.009239, -0.002827, 0.00365, 0.000445, -0.016743, 0.011145, 0.004553, 0.005375, 0.002851, -0.002355, -0.023926, 0.019133, 0.012433, 0.008368, -0.001503, -0.022483, 0.007067, -0.00718, -0.020063, 0.006775, -0.006115, 0.001511, 0.012065, 0.001845, 0.016186, -0.003501, -0.014851, -0.003509, -0.005094, 0.005279, -0.019307, -0.001516, 0.019239, -0.000156, -0.011777, 0.006151, -0.008694, -0.008229, 0.006009, -0.013494, 0.005604, 0.012126, 0.001927, -0.001638, 0.022189, -0.005132, 0.007328, 0.006438, 0.001405, -0.000813, 0.007378, -0.008504, 0.005391, 0.009873, -0.009861, -0.009155, -0.023133, -0.001186, -0.006807, -0.003968, 0.002465, 0.000563, 0.016828, -0.017547, -0.007526, -0.000599, 0.008751, -0.005351, 0.022216, -0.001833, 0.01734, 0.020852, -0.008154, -0.011588, -0.010466, 0.018907, -0.023634, -0.012116, 0.018846, 0.020578, -0.019008, -0.012535, 0.022951, 0.000335, 0.00736, 0.021688, -0.017463, -0.007644, -0.009092, -0.014801, 0.027551, -0.012839, 0.006016, 0.013963, -0.006033, -0.031312, -0.014077, 0.006905, 0.005831, 0.006812, 0.023314, 0.007209, -0.019939, -0.012199, 0.011758, -0.00425, -0.013425, 0.001101, -0.002517, -0.00594, 0.014333, 0.007852, 0.004252, 0.009043, -0.005768, 0.009495, 0.005543, -0.002161, -0.018908, 0.016347, -0.004266, -0.008095, 0.006859, -0.014881, 0.003412, 0.007935, -0.019112, -0.003068, 0.008175, -0.00655, 0.013913, 0.004381, 0.003695, 0.005877, 0.00629, 0.002214, -0.009354, -0.01393, 0.004647, 0.006147, -0.012559, 0.005059, 0.006542, 0.001443, -0.004922, 0.000308, -0.002413, 0.004782, -0.000999, 0.001944, 0.008648, 0.007644, 0.0111, -0.002993, 0.005224, 0.001955, -0.004963, -0.010495, 0.003132, -0.002083, -0.006106, -0.002607, -0.002872, 0.00463, 0.003304, 0.014837, -0.004713, -0.019651, -0.00725, 0.002243, -0.010574, 0.007424, 0.000797, -0.017471, -0.000691, 0.003044, -0.01808, 0.011911, -0.004618, -0.010263, -0.004619, 0.004278, 0.000449, 0.014252, 0.006554, -0.001283, 0.009198, -0.003279, -0.011545, 0.019574, 0.013174, -0.00719, -0.022711, 0.01773, 0.019304, 0.02615, 0.0243, 0.01498, 0.00198, -0.027325, 0.006374, 0.004764, -0.019922, 0.017909, 0.000141, 0.009774, 0.025676, 0.015655, -0.021752, -0.006152, -0.039552, -0.005966, -0.001425, -0.016552, -0.028699, 0.008973, -0.010364, 0.024791, 0.008266, -0.037257, 0.001519, 0.012714, -0.016035, -0.019384, 0.017812, -0.005753, 0.001509, -0.01834, 0.015977, 0.009111, -0.020711, 0.017708, 0.000348, -0.020783, 0.031723, 0.004904]]}, "free_energy": -664.36453428, "key_value_pairs": {"perms_num": 6}, "mtime": 25.10262265677093, "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", [6.14935, 11.48922, 12.50563, 7.70403, 14.15599, 10.88149, 5.68138, 11.9584, 9.08264, 8.12833, 10.04525, 14.66244, 5.76471, 9.13895, 7.43428, 9.39769, 11.86943, 14.48369, 9.38284, 14.12882, 7.44839, 10.41605, 14.94872, 9.24442, 5.50301, 8.15542, 9.41899, 8.40439, 11.17382, 5.51671, 11.91364, 13.71524, 12.56089, 7.04769, 7.02569, 12.54238, 11.37105, 10.98697, 14.73568, 12.50757, 14.34062, 9.08726, 11.08384, 13.30548, 6.37199, 9.49765, 8.34873, 14.79491, 7.17557, 7.90551, 6.31117, 6.66808, 6.34416, 9.10045, 10.51431, 11.60902, 5.26546, 12.80891, 12.05285, 13.62908, 8.58294, 9.01218, 5.20509, 13.35547, 13.724, 10.91209, 8.88076, 6.6675, 13.68906, 7.55268, 5.70311, 10.89882, 11.60915, 8.84538, 14.48344, 12.94296, 12.96709, 7.43666, 8.0833, 6.27421, 7.45764, 10.6203, 8.23466, 5.33581, 14.57957, 11.92285, 10.75616, 11.96289, 10.00526, 5.51559, 9.63358, 5.15601, 10.58122, 14.11866, 10.68876, 12.55338, 10.48876, 5.70789, 12.56419, 13.19609, 6.49831, 10.919, 12.60535, 6.79757, 7.49356, 14.66385, 9.09941, 9.11964, 8.09327, 12.23584, 11.81247, 6.66114, 10.67028, 10.56405, 7.05597, 11.18279, 11.93876, 7.74682, 12.54362, 9.39441, 8.21378, 13.19669, 10.64127, 6.65831, 11.48514, 9.32509, 9.71827, 13.40534, 10.55732, 8.56226, 12.42138, 8.32152, 9.29806, 12.10583, 12.41373, 7.68005, 9.94716, 12.56905, 7.12956, 10.62185, 8.16433, 6.83261, 9.32913, 10.51714, 10.29191, 12.82558, 11.63696, 8.17851, 11.23849, 7.57107, 7.45977, 8.89138, 11.75139, 8.65363, 9.97524, 13.69346, 6.73714, 9.2024, 7.95435, 9.59897, 11.24831, 13.59358, 9.75374, 13.26519, 8.02719, 10.44183, 13.84799, 9.33522, 6.56352, 8.45228, 9.34417, 8.92543, 10.75539, 6.39646, 11.72983, 12.80866, 11.9569, 7.87959, 7.50011, 11.99149, 11.08505, 10.78354, 13.69538, 11.9614, 13.41641, 9.31615, 10.84195, 12.5706, 7.15088, 9.57401, 8.6922, 13.75526, 7.78015, 8.38802, 7.08973, 7.39916, 7.1347, 9.31393, 10.40984, 11.27362, 6.30558, 12.18561, 11.59483, 12.84977, 8.88687, 9.19036, 6.2444, 12.6451, 12.91958, 10.68276, 9.1526, 7.39165, 12.91048, 8.07741, 6.6434, 10.68564, 11.04976, 9.21228, 13.60418, 12.13864, 12.5117, 8.04157, 8.2762, 7.21197, 8.00875, 10.39205, 8.71202, 6.30553, 13.52498, 11.60746, 10.66517, 11.31147, 10.00393, 6.40659, 9.58874, 6.25623, 10.65569, 13.183, 10.77418, 11.97404, 10.24895, 6.65298, 12.04509, 11.73933, 8.65238, 12.42844, 12.59957, 11.14916, 8.36208, 9.72978, 7.24363, 8.24843, 10.66617, 7.77768, 7.42981, 13.32744, 10.78294, 9.44295, 12.74888, 9.3804, 11.68039, 11.47718, 7.46482, 11.83525, 12.22194, 9.98145, 7.58599, 10.34045, 6.7815, 9.48202, 12.71709, 8.87607, 8.18809, 13.11672, 8.64332, 10.60747, 11.66892, 7.03192, 9.43599, 12.44473, 7.28162, 10.67568, 12.03433, 7.56513, 8.06094, 13.5944, 9.2875, 9.35919]]}, "stress": {"__ndarray__": [[6], "float64", [4.617468451328435e-05, -7.826852443857606e-06, 8.919116540887176e-06, 1.6870799167262446e-05, -1.5048278502504535e-05, -3.124499468417159e-05]]}, "unique_id": "68682ad12620495f2626f21f211f6f95", "user": "mse-gucc"}, "ids": [1], "nextid": 2}