{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [19.58223301, -0.041617377, -0.143298102, -0.041712913, 19.270218775, -0.009489504, -0.14352711, -0.009335833, 19.066938884]]}, "ctime": 20.60264549023891, "energy": -593.85558775, "forces": {"__ndarray__": [[78, 3], "float64", [-0.016052, 0.012494, 0.014259, -0.081947, 0.049551, 0.016638, -0.004668, 0.006065, 0.022857, -0.009545, -0.006541, -0.000994, 0.00144, -0.032646, -0.042241, -0.008701, 0.008108, -0.000559, 0.052579, 0.005488, 0.000975, -0.001242, -0.031197, 0.059255, -0.023558, -0.027981, -0.042463, 0.001242, 0.031197, -0.059255, 0.023558, 0.027981, 0.042463, -0.052579, -0.005488, -0.000975, -0.00144, 0.032646, 0.042241, 0.008701, -0.008108, 0.000559, 0.009545, 0.006541, 0.000994, 0.004668, -0.006065, -0.022857, 0.016052, -0.012494, -0.014259, 0.081947, -0.049551, -0.016638, -0.053039, -0.026319, -0.003439, 0.060642, -0.052747, -0.000899, 0.015284, -0.038232, 0.08463, 0.023181, -0.059216, 0.041601, -0.012674, 0.072442, -0.03397, -0.033942, 0.068687, -0.044337, -0.010861, 0.005637, -0.118906, -0.008807, -0.009515, -0.010785, -0.037232, 0.137721, 0.002305, 0.032319, 0.075973, 0.015899, -0.049224, -0.014423, 0.097774, 0.021083, 0.02296, 0.01073, -0.07834, 0.003462, 0.08704, 0.001639, 0.035773, -0.056218, -0.027922, -0.027964, 0.00588, -0.031289, 0.134132, -0.022464, 0.015534, -0.024458, -0.035247, -0.037582, -0.17862, 0.023822, 0.058781, 0.060338, 0.101091, -0.060187, -0.041413, 0.006761, -0.006863, -0.026172, -0.05945, -0.020405, -0.05307, -0.058438, 0.139908, -0.081272, -0.026357, 0.010447, -0.074408, -0.002084, -0.027887, -0.0372, -0.018738, 0.025987, -0.007139, -0.060148, -0.044363, -0.03426, -0.096711, 0.063926, -0.026, -0.108596, 0.033527, -0.021187, 0.058342, -0.020149, -0.013153, -0.053584, -0.063926, 0.026, 0.108596, -0.033527, 0.021187, -0.058342, 0.027887, 0.0372, 0.018738, 0.020149, 0.013153, 0.053584, 0.044363, 0.03426, 0.096711, -0.025987, 0.007139, 0.060148, 0.020405, 0.05307, 0.058438, -0.010447, 0.074408, 0.002084, -0.139908, 0.081272, 0.026357, 0.037582, 0.17862, -0.023822, 0.006863, 0.026172, 0.05945, 0.031289, -0.134132, 0.022464, 0.060187, 0.041413, -0.006761, -0.015534, 0.024458, 0.035247, -0.058781, -0.060338, -0.101091, -0.001639, -0.035773, 0.056218, 0.027922, 0.027964, -0.00588, 0.07834, -0.003462, -0.08704, 0.037232, -0.137721, -0.002305, -0.021083, -0.02296, -0.01073, 0.049224, 0.014423, -0.097774, 0.008807, 0.009515, 0.010785, -0.032319, -0.075973, -0.015899, 0.010861, -0.005637, 0.118906, -0.015284, 0.038232, -0.08463, 0.033942, -0.068687, 0.044337, 0.012674, -0.072442, 0.03397, -0.023181, 0.059216, -0.041601, 0.053039, 0.026319, 0.003439, -0.060642, 0.052747, 0.000899]]}, "free_energy": -594.01375549, "key_value_pairs": {"perms_num": 2}, "mtime": 24.993092059088728, "numbers": {"__ndarray__": [[78], "int32", [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__": [[78, 3], "float64", [6.78923, 12.84544, 11.86423, 4.92259, 10.73967, 10.25325, 6.33282, 13.19375, 8.67219, 7.59415, 13.17703, 6.73721, 8.74559, 12.83475, 13.09357, 4.9554, 8.43015, 10.25179, 12.06028, 13.8058, 8.57225, 9.15546, 8.07468, 14.07681, 6.99953, 7.57432, 5.91413, 10.24153, 11.14459, 4.83734, 12.39746, 11.64494, 13.00003, 7.33671, 5.41346, 10.3419, 10.65141, 6.38451, 5.82058, 14.44159, 10.78911, 8.66236, 11.80284, 6.04223, 12.17694, 13.06417, 6.02552, 10.24196, 12.60776, 6.37382, 7.04992, 14.47441, 8.4796, 8.66091, 7.50661, 12.14242, 11.39326, 5.96155, 10.39839, 10.08251, 6.8901, 10.77842, 11.22771, 7.1176, 12.41432, 8.76077, 7.93902, 12.60786, 10.01006, 6.53051, 11.00851, 8.82956, 9.27782, 12.96747, 9.99147, 7.97774, 12.39242, 7.41116, 8.86747, 12.1483, 12.23622, 7.32705, 9.65922, 11.92313, 6.83952, 10.27167, 7.69591, 5.98433, 8.79693, 10.09964, 9.91556, 12.64894, 11.24962, 7.76058, 10.99425, 6.84786, 6.8969, 8.44535, 11.26584, 8.46752, 9.67612, 12.76427, 6.75796, 8.85898, 7.6618, 9.31179, 10.79327, 12.72325, 9.46316, 12.56888, 7.60956, 10.0256, 13.06452, 8.79126, 6.57757, 8.16769, 8.86336, 8.69922, 10.28401, 6.13682, 11.22879, 12.24745, 11.24424, 7.72136, 7.34539, 11.30668, 10.65454, 10.36703, 12.7483, 11.53651, 12.8496, 8.7707, 10.44414, 11.86703, 6.88241, 9.2866, 8.41817, 13.03317, 7.61845, 8.02699, 6.71261, 7.40289, 7.02596, 8.87909, 10.11039, 10.80109, 5.88098, 11.77854, 11.19228, 12.20154, 8.74245, 8.85224, 6.16585, 11.9941, 12.1933, 10.03506, 8.95285, 7.35223, 12.03174, 7.86048, 6.36966, 10.14345, 10.69778, 8.93526, 12.77733, 11.67563, 11.87387, 7.60747, 8.1682, 6.97181, 7.66991, 10.08521, 8.42599, 6.1909, 12.81942, 11.05158, 10.0508, 10.92947, 9.54314, 6.14988, 9.3714, 6.15475, 10.12289, 12.63903, 10.36029, 11.25235, 9.93384, 6.65039, 11.30459, 11.63641, 8.22502, 12.06629, 12.5001, 10.77391, 7.64831, 9.48143, 6.57032, 7.66453, 10.52953, 7.07096, 6.67793, 13.41266, 10.42234, 8.81451, 12.55747, 8.94759, 11.21824, 11.41926, 6.82685, 11.50299, 12.06994, 9.56004, 6.99102, 10.11917, 6.25179, 8.92268, 12.50689, 8.44084, 7.68644, 12.86649, 8.21076, 10.08459, 11.45797, 6.61141, 8.90409, 12.27939, 6.80495, 10.15338, 11.89038, 7.07684, 7.52089, 13.43544, 8.82088, 8.83164]]}, "stress": {"__ndarray__": [[6], "float64", [-0.00010175532327927476, 8.806145225708689e-05, 5.265961249507705e-05, -1.6808384076003615e-05, 4.880860136440708e-05, 6.172852525498542e-05]]}, "unique_id": "841cd7779aebf9624176e8fbeb2a902b", "user": "mse-gucc"}, "ids": [1], "nextid": 2}