{"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": 20.636163935036915, "energy": -609.75297464, "forces": {"__ndarray__": [[84, 3], "float64", [-0.001221, 0.018792, 0.016774, 0.019412, -0.002753, 0.010719, 0.02092, -0.021109, 0.010271, -0.007721, -0.028534, 0.002863, 0.014504, 0.016499, -0.031541, 0.013191, -0.007752, -0.017622, 0.009965, -0.00073, 0.007607, 0.002304, -0.003599, -0.004678, 0.001028, -0.010827, 0.000445, 0.026328, -0.002304, -0.007137, 0.016815, -0.017595, 0.007712, 0.003958, -0.021193, -0.008217, -0.00444, 0.021554, 0.01147, -0.020564, 0.015419, -0.006628, -0.023235, 0.000467, 0.008981, 0.006892, 0.007037, 0.005059, -0.009887, -0.000146, 0.000378, 0.002315, 0.006003, 0.011197, -0.009785, -0.00517, 0.006029, -0.006801, 0.028983, 0.002584, 0.007027, 0.024998, -0.054918, -0.039093, 0.003031, 0.039748, -0.010024, -0.023535, 0.01734, -0.003881, -0.024674, 0.005723, -0.051456, 0.03034, 0.028659, -0.023495, 0.035581, -0.015908, 0.011362, 0.002772, -0.012873, -0.022489, 0.045075, 0.011103, -0.000964, -0.01229, 0.019008, -0.030262, 0.009141, -0.017706, 0.011744, 0.015859, 0.034105, -0.000514, 0.013402, 0.029007, -0.024129, -0.005939, 0.034313, -0.04483, -0.022114, -0.011066, -0.009957, 0.023699, -0.051007, -0.000908, 0.01433, -0.024875, 0.053228, 0.009993, -0.031929, -0.005194, -0.072501, -0.034497, 0.051572, -0.039157, 0.041178, 0.059302, 0.029679, 0.01868, -0.011386, -0.051757, 0.031563, -0.018808, 0.004971, -0.001618, -0.004828, 0.003035, 0.012462, -0.018989, -0.003674, -0.040162, -0.01072, 0.023559, 0.003239, -0.003188, 0.028598, 7.1e-05, -0.01858, -0.003797, 0.011447, -0.0398, 0.014765, -0.027691, 0.04644, 0.020147, 0.005532, 0.02403, 0.006403, -0.010798, 0.016947, -0.013012, -0.02556, -0.018094, -0.028225, -0.007605, 0.012133, 0.004878, -0.029394, -0.004926, -0.027792, 0.016965, 0.002912, 0.025805, -0.007472, -0.038436, -0.00771, 0.051855, -0.014926, -0.02353, -0.003215, 0.0087, 0.017562, 0.01213, -0.003008, 0.022232, 0.04045, -0.020675, -0.019157, -0.009418, 0.035286, 0.001547, -0.02013, 0.001216, -0.027495, -0.029082, 0.020114, -0.022335, 0.014115, -0.002102, 0.056697, -0.022012, 0.005554, -0.002891, 0.048097, 0.009635, -0.018464, 0.016938, 0.003407, -0.004965, -0.007927, 0.019214, 0.003168, -0.009112, -0.033139, -0.018297, -0.040741, -0.057057, 0.010224, 0.041277, 0.005439, 0.075766, 0.055595, -0.054855, 0.028028, -0.035765, -0.00754, -0.048236, -0.012963, 0.041308, 0.034972, -0.036901, 0.012252, -0.008372, -0.015826, 0.030408, 0.026108, -0.013485, -0.030857, -0.039092, -0.004123, 0.033582, -0.024504, 0.016149, -0.011697, -0.032766, 0.020919, 0.054421, -0.001668, -0.019147, 0.03108, -0.053562, 0.015244, -0.017295, 0.038592, -0.022096, 0.002549, -0.016628, -0.009302, 0.043257, 0.000137, -0.002854]]}, "free_energy": -609.929509, "key_value_pairs": {"perms_num": 1}, "mtime": 25.22229704603724, "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", [7.26609, 13.26024, 12.61117, 5.18609, 10.95442, 10.85303, 6.73323, 13.65196, 9.10284, 9.4671, 14.73891, 10.78753, 6.70312, 10.04026, 13.53037, 5.94691, 10.94402, 7.52677, 9.43042, 11.62684, 14.63202, 9.63987, 14.23871, 7.48469, 5.53843, 8.05095, 9.15554, 8.55557, 10.92954, 5.43713, 12.16623, 13.62666, 12.43118, 7.30129, 6.88049, 12.59664, 11.33286, 8.91343, 14.56256, 12.78095, 13.18151, 7.56582, 7.86584, 6.46918, 7.40442, 11.72592, 9.96072, 5.37267, 9.52204, 5.15334, 10.84747, 14.142, 10.97077, 12.51612, 11.04605, 6.86875, 6.46391, 14.67785, 10.97475, 9.2125, 12.15909, 6.44317, 12.44614, 13.92839, 8.4086, 7.40384, 14.48617, 8.01338, 10.90591, 12.39762, 5.69933, 9.15624, 7.8495, 12.52611, 11.988, 6.28437, 10.78561, 10.66158, 7.17978, 11.21277, 11.80566, 7.44496, 12.81055, 9.34359, 8.20704, 13.02075, 10.6009, 6.77872, 11.45442, 9.43059, 9.57297, 13.63295, 10.62025, 8.39882, 12.57845, 8.14939, 9.26557, 12.33914, 12.58263, 7.4529, 10.03775, 12.69314, 6.88442, 10.7527, 8.11393, 6.57842, 9.26831, 10.62929, 10.18937, 12.96688, 11.84687, 8.07147, 11.47047, 7.47615, 7.19151, 8.86918, 11.74864, 8.83387, 10.01306, 13.27015, 7.10471, 9.27395, 8.22434, 9.61673, 11.27919, 13.59484, 9.73425, 13.25914, 7.99771, 10.37215, 13.3957, 9.37502, 6.55559, 8.43755, 9.37331, 8.95438, 10.798, 6.46297, 11.67103, 12.74788, 11.97153, 7.87593, 7.54206, 11.91832, 11.05532, 10.7717, 13.38923, 11.63509, 12.91647, 9.39824, 10.75188, 12.32801, 7.31459, 9.63453, 8.92654, 13.2028, 8.08386, 8.62826, 7.55374, 7.61423, 7.32071, 9.43252, 10.40696, 11.24184, 6.61181, 11.98084, 11.43447, 12.68419, 9.09179, 9.31854, 6.79806, 12.26804, 12.45387, 10.6016, 9.288, 7.75408, 12.44669, 8.18793, 6.90318, 10.56799, 11.0832, 9.25283, 13.5376, 12.09798, 12.44064, 8.02728, 8.31812, 7.21972, 8.08296, 10.3721, 8.89156, 6.72993, 13.11606, 11.40202, 10.62532, 11.33343, 10.02927, 6.40856, 9.57631, 6.23967, 10.62714, 13.18199, 10.75478, 12.00312, 10.20289, 7.0225, 11.77423, 11.99508, 8.62187, 12.52195, 12.76254, 11.0988, 8.15627, 9.79146, 6.97456, 8.25115, 10.82071, 7.58117, 7.30184, 13.59672, 10.72272, 9.37862, 12.95201, 9.27421, 11.85294, 11.674, 7.27994, 11.87318, 12.44279, 10.02401, 7.42808, 10.36034, 6.51282, 9.36995, 13.04891, 8.7381, 8.03049, 13.47282, 8.43927, 10.65826, 11.89789, 6.69233, 9.33421, 12.36655, 7.40849, 10.54934, 12.02236, 7.67582, 8.188, 13.44808, 9.23365, 9.4025]]}, "stress": {"__ndarray__": [[6], "float64", [2.52781119598272e-05, 9.249916524558988e-06, 5.938171782365333e-05, -8.063405639728581e-05, -3.9427613148204546e-05, -3.585122841907344e-05]]}, "unique_id": "715c35429fc3df42c5a01d537b30205a", "user": "mse-gucc"}, "ids": [1], "nextid": 2}