{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [18.946777095, 0.176327183, 0.027524758, 0.176429304, 19.199371741, 0.061192943, 0.027621656, 0.061141488, 19.208055718]]}, "ctime": 20.602622248969894, "energy": -616.10976657, "forces": {"__ndarray__": [[84, 3], "float64", [-0.003601, -0.025698, 0.020003, 0.116336, 0.002042, -0.035284, 0.082218, -0.045003, -0.058301, 0.110344, -0.08144, 0.015272, -0.016218, -0.095082, 0.023066, 0.096988, -0.041407, 0.021148, -0.031884, -0.041178, -0.126562, 0.111054, 0.102376, 0.060692, -0.051227, -0.104952, 0.048012, 0.147218, 0.069469, 0.024795, -0.006257, -0.126492, 0.055327, 0.061857, 0.002035, -0.110857, 0.054883, -0.032151, 0.03402, 0.031851, -0.091149, 0.014221, 0.035043, -0.064172, -0.019902, 0.084013, 0.010292, -0.038985, 0.012496, 0.034767, -0.055923, 0.041995, -0.040781, -0.050616, 0.013491, 0.002678, -0.075061, -0.011031, -0.064344, 0.053445, 0.025822, -0.08473, 0.04338, 0.024986, -0.0112, -0.165043, 0.094283, 0.003204, 0.010572, 0.059513, -0.017705, 0.047455, -0.031946, 0.07403, -0.069125, -0.03594, 0.086777, 0.022248, -0.041243, 0.057578, 0.033562, -0.085145, 0.042239, 0.021623, -0.056823, 0.041984, 0.006887, -0.011734, 0.062603, 0.015889, 0.058235, 0.005806, 0.106802, -0.11453, -0.024012, -0.014397, -0.046154, 0.088239, -0.010427, -0.128168, -0.049167, 0.00378, -0.105293, 0.120828, -0.095816, -0.04446, 0.033548, 0.079116, -0.156589, 0.102355, 0.089295, -0.072196, 0.051522, 0.019093, -0.151401, 0.004036, 0.024471, -0.056689, -0.040168, 0.048584, -0.110063, 0.075956, 0.007935, 0.002437, -0.002547, 0.053343, -0.044134, 0.084248, 0.063103, -0.046931, 0.067357, -0.008192, -0.088692, 0.069852, -0.000266, -0.011025, -0.012896, 0.073029, 0.004616, -0.061967, -0.104812, 0.097627, 0.052302, -0.046008, 0.126539, -0.020276, -0.121239, 0.024956, -0.118316, -0.001492, 0.047727, -0.12654, 0.024792, -0.017771, -0.00514, -0.0954, 0.076888, -0.02184, 0.057586, 0.075363, 0.056191, -0.055583, -0.057667, 0.1199, 0.040406, -0.013994, 0.001402, 0.043492, -0.098946, -0.018592, -0.061506, -0.08063, 0.095598, -0.000789, -0.030947, -0.033836, 0.03439, -0.119997, -0.018421, -0.027606, 0.079081, -0.065159, -0.071675, 0.055078, -0.078985, -0.010594, 0.151565, -0.04436, 0.013098, -0.035568, 0.12665, -0.003811, -0.065289, 0.071487, 0.038425, -0.030974, -0.043308, -0.022089, -0.01844, 0.074719, 0.072949, -0.082982, -0.145987, -0.111116, -0.047732, 0.133361, 0.039332, -0.177415, 0.045784, 0.024396, 0.013287, -0.050758, -0.010543, -0.000631, -0.003316, 0.013959, 0.013336, -0.031947, -0.165769, 0.039994, 0.098159, 0.020537, 0.07016, 0.016518, 0.091244, 0.098892, -0.008731, 0.028495, 0.063737, 0.04341, -0.007752, -0.081559, -0.163892, 0.145422, 0.008505, -0.044607, -0.107791, 0.047846, 0.073338, -0.041708, 0.054037, 0.014926, 0.176727, 0.026732, -0.077521, 0.033259, -0.03737, -0.072832, -0.070456, 0.116257, 0.033041, 0.033819]]}, "free_energy": -616.21679529, "key_value_pairs": {"perms_num": 1}, "mtime": 25.586837553247907, "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", [6.96778, 12.92033, 12.27254, 4.82948, 10.62166, 10.51567, 5.75269, 11.27985, 12.29155, 6.38928, 13.34184, 8.7632, 7.30199, 13.97625, 10.47933, 5.15162, 11.6434, 8.77013, 9.36947, 14.33143, 10.75125, 7.38511, 12.93647, 6.92544, 8.95535, 13.00624, 13.00915, 6.26863, 9.36311, 13.04476, 5.82533, 10.80477, 6.95155, 5.10719, 8.54143, 10.79097, 7.92415, 9.64339, 14.33593, 5.44639, 8.73296, 7.0554, 9.18325, 11.36495, 14.32494, 9.25439, 13.93421, 7.0247, 10.20319, 14.57965, 8.82554, 5.11152, 7.65488, 8.87374, 11.22237, 10.54864, 14.26833, 12.24559, 13.80689, 8.70633, 10.81857, 12.82287, 5.95372, 9.30086, 7.93719, 14.28973, 6.96859, 7.57304, 5.9922, 6.46599, 5.93477, 8.76492, 7.52444, 12.20179, 11.65828, 5.9011, 10.45639, 10.3265, 6.59719, 10.94799, 11.6689, 7.08737, 12.52051, 8.98852, 7.77192, 12.99804, 10.30371, 6.1472, 11.23526, 9.0, 9.31152, 13.32907, 10.27267, 7.97829, 12.39467, 7.69303, 8.93169, 12.10342, 12.36173, 7.11997, 9.64518, 12.3853, 6.53439, 10.41296, 7.71372, 6.04859, 8.88655, 10.30951, 9.92509, 12.46278, 11.31473, 7.82226, 10.98662, 7.24423, 7.06704, 8.57896, 11.34967, 8.36398, 9.65838, 13.33123, 6.36934, 8.86252, 7.6357, 9.29426, 10.92837, 13.32292, 9.40965, 13.01491, 7.60212, 10.10075, 13.49427, 8.93657, 6.12165, 8.07198, 8.97662, 8.69181, 10.34708, 6.42579, 11.23776, 12.13738, 11.37065, 7.77771, 7.42667, 11.40048, 10.79531, 10.40391, 13.25215, 11.59037, 12.93623, 8.92797, 10.49228, 12.17347, 6.79529, 9.31285, 8.37548, 13.26514, 7.49486, 8.08295, 6.82801, 7.10344, 6.8207, 8.97097, 10.04672, 10.82989, 6.28305, 11.67588, 11.04669, 12.21283, 8.63908, 8.90833, 6.30971, 12.05051, 12.23225, 10.17653, 8.95769, 7.33999, 12.23134, 7.92301, 6.61335, 10.2126, 10.69773, 8.91606, 12.96766, 11.64809, 11.972, 7.76007, 8.03301, 7.04451, 7.79234, 9.96987, 8.49272, 6.29193, 12.8538, 11.09254, 10.19021, 10.84132, 9.68461, 6.28163, 9.24887, 6.18336, 10.21476, 12.62606, 10.36183, 11.45388, 9.88897, 6.6313, 11.46782, 11.6106, 8.24137, 12.2, 12.41437, 10.83932, 7.77832, 9.34572, 6.65664, 7.80206, 10.3713, 7.3481, 7.02217, 13.0812, 10.36478, 8.99376, 12.63649, 8.94035, 11.42681, 11.24479, 7.04279, 11.43794, 12.06135, 9.64959, 7.00198, 10.00513, 6.17254, 9.01242, 12.41713, 8.50732, 7.75768, 12.82942, 8.23739, 10.21408, 11.34598, 6.61866, 9.00432, 11.96177, 7.05871, 10.21784, 11.57625, 7.35583, 7.76251, 13.05044, 8.95188, 8.99714]]}, "stress": {"__ndarray__": [[6], "float64", [0.00025718138353201966, 0.00025581449303345124, 0.00040638465918625894, 1.4917206810860988e-05, 3.457171904826737e-05, 0.00012402502784042622]]}, "unique_id": "cabcf17ae151553471e401a274832d4f", "user": "mse-gucc"}, "ids": [1], "nextid": 2}