{"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": 20.636156599975294, "energy": -622.24575762, "forces": {"__ndarray__": [[84, 3], "float64", [0.003757, 0.001436, -0.009229, -0.002286, -0.006776, -0.006264, 0.003738, -0.004023, 0.007108, 0.007526, 0.007509, 0.000842, -0.007298, -0.005287, 0.000471, -0.002513, -0.000283, 0.008863, 0.002251, -0.011081, -0.004244, 0.002738, -0.007694, 0.002572, 0.002403, -0.004093, -0.008157, 0.006738, -0.001601, 0.005812, 0.007858, -0.008416, -0.003319, 0.00793, -0.006094, 0.003374, -0.007858, 0.008416, 0.003319, -0.00793, 0.006094, -0.003374, -0.002738, 0.007694, -0.002572, -0.006738, 0.001601, -0.005812, -0.002251, 0.011081, 0.004244, -0.002403, 0.004093, 0.008157, 0.002513, 0.000283, -0.008863, 0.007298, 0.005287, -0.000471, -0.003738, 0.004023, -0.007108, -0.007526, -0.007509, -0.000842, -0.003757, -0.001436, 0.009229, 0.002286, 0.006776, 0.006264, 0.007879, 0.003078, 0.00276, -0.001668, 0.000245, -0.009481, 0.007276, 0.000552, 0.004265, 0.000623, -0.000376, -0.000739, -0.001194, -0.000309, -0.003449, -0.000809, -0.000162, -0.009078, -0.001924, 0.003324, 0.008421, -0.005432, -0.00558, -0.009097, -0.000758, -0.004389, -0.000547, -0.000335, -0.000609, -3.6e-05, -0.004214, -0.001255, 0.00186, 0.003804, -0.001991, 0.003388, 0.000363, 0.004698, -0.007227, 0.003299, 0.0046, -0.003869, 0.00707, -0.000964, -0.004402, -0.000633, 0.002963, 0.001376, -0.00119, -0.00109, -0.005669, 0.005463, 0.000597, -0.000901, -0.006181, -0.003133, -0.000929, 0.002806, -0.000989, 0.006028, -0.0039, 0.001115, 0.002376, 0.001986, -0.003139, 0.001682, 0.002874, -0.00645, 0.004434, 0.000219, 0.007683, -0.002122, 0.002192, 0.002809, 0.002148, 0.001921, -0.001731, 0.00238, 0.002398, 0.000593, 0.000242, -0.00092, -0.000986, 0.001455, -0.004938, 0.002663, -0.001985, 0.000693, -0.002408, 0.000878, 0.00092, 0.000986, -0.001455, 0.004938, -0.002663, 0.001985, -0.002192, -0.002809, -0.002148, -0.000693, 0.002408, -0.000878, -0.002398, -0.000593, -0.000242, -0.001921, 0.001731, -0.00238, -0.001986, 0.003139, -0.001682, -0.000219, -0.007683, 0.002122, -0.002874, 0.00645, -0.004434, -0.005463, -0.000597, 0.000901, 0.0039, -0.001115, -0.002376, 0.000633, -0.002963, -0.001376, -0.002806, 0.000989, -0.006028, 0.00119, 0.00109, 0.005669, 0.006181, 0.003133, 0.000929, -0.003299, -0.0046, 0.003869, -0.00707, 0.000964, 0.004402, -0.000363, -0.004698, 0.007227, 0.000758, 0.004389, 0.000547, -0.003804, 0.001991, -0.003388, 0.004214, 0.001255, -0.00186, 0.005432, 0.00558, 0.009097, 0.000335, 0.000609, 3.6e-05, 0.001924, -0.003324, -0.008421, -0.007276, -0.000552, -0.004265, 0.000809, 0.000162, 0.009078, 0.001194, 0.000309, 0.003449, -0.000623, 0.000376, 0.000739, -0.007879, -0.003078, -0.00276, 0.001668, -0.000245, 0.009481]]}, "free_energy": -622.24575762, "key_value_pairs": {"perms_num": 8}, "mtime": 25.58262283805371, "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", [7.3803, 13.34781, 12.51518, 5.15172, 10.84851, 10.79915, 6.10257, 11.54098, 12.70284, 5.62881, 12.07468, 9.00882, 9.37864, 14.79937, 10.98975, 7.62748, 13.52569, 7.48365, 5.88333, 9.06903, 7.4797, 9.439, 11.65269, 14.59606, 9.74141, 14.18168, 7.29593, 10.69231, 14.87354, 9.19971, 8.60216, 11.04388, 5.4034, 12.15966, 13.62753, 12.52042, 11.39784, 8.95612, 14.5966, 7.84034, 6.37247, 7.47958, 10.561, 8.34731, 5.40394, 9.30769, 5.12646, 10.80029, 14.11667, 10.93097, 12.5203, 10.25859, 5.81832, 12.70407, 12.37252, 6.47431, 12.51635, 10.62136, 5.20063, 9.01025, 13.89743, 8.45902, 7.29716, 14.37119, 7.92532, 10.99118, 12.6197, 6.65219, 7.48482, 14.84828, 9.15149, 9.20085, 7.86747, 12.5256, 11.95297, 6.24118, 10.79513, 10.65017, 6.92015, 11.28902, 12.01001, 7.673, 12.60905, 9.43274, 8.23912, 13.02054, 10.56618, 6.56254, 11.57722, 9.34035, 9.56374, 13.7574, 10.65909, 8.25863, 12.80846, 8.04634, 9.27434, 12.30916, 12.52283, 7.65004, 10.05844, 12.51872, 7.10558, 10.73292, 8.18138, 6.66369, 9.34114, 10.54098, 10.19857, 12.98048, 11.81913, 8.02937, 11.40376, 7.47653, 7.33552, 8.93402, 11.71844, 8.82031, 10.02726, 13.24737, 6.83986, 9.26058, 8.0052, 9.61777, 11.27966, 13.56803, 9.72782, 13.32656, 7.98908, 10.4069, 13.82081, 9.34927, 6.89252, 8.62635, 9.38414, 8.90172, 10.75844, 6.43134, 11.68084, 12.77761, 11.99485, 8.16171, 7.79547, 11.71823, 11.04801, 10.762, 13.37273, 11.65908, 12.96992, 9.45882, 10.67166, 12.25181, 7.48154, 9.66062, 8.87055, 13.24767, 8.03035, 8.5687, 7.3297, 7.7321, 7.4692, 9.3843, 10.33938, 11.12945, 6.75233, 11.96965, 11.4313, 12.6703, 8.95199, 9.238, 6.62727, 12.2679, 12.5308, 10.6157, 9.32834, 7.74819, 12.51846, 8.34092, 7.03008, 10.54118, 11.09828, 9.24156, 13.56866, 11.83829, 12.20453, 8.28177, 8.31916, 7.22239, 8.00515, 10.38223, 8.72034, 6.43197, 13.10748, 11.37365, 10.61586, 11.17969, 9.97274, 6.75263, 9.5931, 6.17919, 10.65073, 13.16014, 10.73942, 11.9948, 10.27218, 6.67344, 12.01092, 11.97063, 8.59624, 12.52347, 12.66448, 11.06598, 8.28156, 9.80143, 7.01952, 8.18087, 10.72566, 7.69084, 7.47717, 13.33631, 10.65886, 9.45902, 12.89442, 9.26708, 11.81862, 11.74137, 7.19154, 11.95366, 12.34996, 9.94156, 7.48128, 10.43626, 6.2426, 9.34091, 13.07985, 8.71098, 7.98999, 13.43746, 8.42278, 10.65965, 11.76088, 6.97946, 9.43382, 12.327, 7.39095, 10.56726, 12.13253, 7.4744, 8.04703, 13.75882, 9.20487, 9.34983]]}, "stress": {"__ndarray__": [[6], "float64", [0.0001312339708808214, 0.00013225133686834036, 0.00010015749694304865, -8.50717693857888e-06, -1.8780700959782724e-05, -3.5514186926275735e-06]]}, "unique_id": "7fa719f96a2ff08d8a5ddeb044f37d22", "user": "mse-gucc"}, "ids": [1], "nextid": 2}