{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [19.053305116, 0.006255095, -0.132632671, 0.005777742, 19.513505402, -0.064871977, -0.1326617, -0.064494044, 19.183786603]]}, "ctime": 20.602621786127234, "energy": -618.74735284, "forces": {"__ndarray__": [[84, 3], "float64", [-0.038964, 0.05676, -0.005653, -0.056687, -0.00077, -0.00811, -0.011461, 0.032587, 0.02569, -0.002756, 0.008315, 0.001021, 0.041889, 0.060629, -0.000128, 0.025931, 0.056997, -0.015229, -0.007364, -0.025577, 0.011066, -0.019647, -0.068929, 0.054566, 0.016493, 0.134215, -0.076639, 0.011075, 0.052517, 0.023098, -0.033998, -0.008581, -0.001376, 0.045363, 0.06934, 0.014163, -0.045363, -0.06934, -0.014163, 0.033998, 0.008581, 0.001376, -0.011075, -0.052517, -0.023098, -0.016493, -0.134215, 0.076639, 0.019647, 0.068929, -0.054566, 0.007364, 0.025577, -0.011066, -0.025931, -0.056997, 0.015229, 0.011461, -0.032587, -0.02569, -0.041889, -0.060629, 0.000128, 0.002756, -0.008315, -0.001021, 0.038964, -0.05676, 0.005653, 0.056687, 0.00077, 0.00811, -0.017857, -0.170948, -0.0392, -0.025207, -0.180596, 0.088808, 0.024603, 0.103806, 0.07151, -0.035459, 0.074268, 0.096015, -0.282931, 0.019277, 0.061819, 0.029748, 0.013858, -0.010382, 0.098034, 0.014479, -0.039907, -0.038571, -0.146275, -0.078814, 0.03632, -0.015308, -0.00107, 0.075514, 0.018253, -0.055621, 0.004934, -0.180232, -0.068839, 0.015524, 0.151692, -0.073179, 0.072103, -0.03129, 0.091178, 0.195261, 0.006375, -0.055359, -0.120392, -0.05835, -0.10654, 0.036362, -0.037112, 0.074321, -0.044068, 0.133589, -0.113654, 0.194523, -0.017125, 0.056124, -0.229921, -0.051525, -0.001495, 0.127218, 0.078413, 0.003992, -0.028984, -0.062116, 0.189165, -0.131386, -0.192618, 0.062211, -0.09611, 0.157916, 0.05218, -0.202876, 0.085783, 0.08545, -0.066112, -0.147003, 0.089991, -0.114705, 0.152232, 0.068052, 0.040519, -0.139278, -0.029191, 0.017982, 0.125134, 0.095065, 0.015141, 0.009303, 0.200106, -0.058992, 0.11707, -0.232923, -0.017982, -0.125134, -0.095065, -0.015141, -0.009303, -0.200106, 0.066112, 0.147003, -0.089991, 0.058992, -0.11707, 0.232923, -0.040519, 0.139278, 0.029191, 0.114705, -0.152232, -0.068052, 0.131386, 0.192618, -0.062211, 0.202876, -0.085783, -0.08545, 0.09611, -0.157916, -0.05218, -0.194523, 0.017125, -0.056124, 0.028984, 0.062116, -0.189165, -0.036362, 0.037112, -0.074321, -0.127218, -0.078413, -0.003992, 0.044068, -0.133589, 0.113654, 0.229921, 0.051525, 0.001495, -0.195261, -0.006375, 0.055359, 0.120392, 0.05835, 0.10654, -0.072103, 0.03129, -0.091178, -0.03632, 0.015308, 0.00107, -0.015524, -0.151692, 0.073179, -0.004934, 0.180232, 0.068839, 0.038571, 0.146275, 0.078814, -0.075514, -0.018253, 0.055621, -0.098034, -0.014479, 0.039907, -0.024603, -0.103806, -0.07151, -0.029748, -0.013858, 0.010382, 0.282931, -0.019277, -0.061819, 0.035459, -0.074268, -0.096015, 0.017857, 0.170948, 0.0392, 0.025207, 0.180596, -0.088808]]}, "free_energy": -618.75595911, "key_value_pairs": {"perms_num": 2}, "mtime": 24.98504611910985, "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", [6.80905, 12.98026, 12.18352, 4.63132, 10.87846, 10.15976, 5.52508, 11.24772, 12.17487, 6.00331, 13.27354, 8.69835, 7.18207, 14.12018, 10.29778, 7.1973, 13.27879, 6.81947, 4.5924, 8.64967, 10.18372, 5.51874, 8.20551, 12.17329, 9.24434, 13.94969, 6.81841, 9.89259, 14.67289, 8.83492, 6.78659, 6.45444, 12.17734, 12.01499, 14.00276, 8.80579, 6.91143, 5.45251, 10.18049, 12.13984, 13.00083, 6.80894, 9.03383, 4.78237, 10.15136, 9.68208, 5.50557, 12.16787, 13.40768, 11.24975, 6.81299, 14.33403, 10.80559, 8.80257, 11.72912, 6.17647, 12.16681, 13.40134, 8.20755, 6.81141, 11.74435, 5.33509, 8.6885, 12.92311, 6.18173, 10.28793, 12.11737, 6.47501, 6.80276, 14.2951, 8.5768, 8.82652, 7.28993, 12.28759, 11.47856, 5.68533, 10.5553, 10.13753, 6.34573, 10.9871, 11.48809, 6.85917, 12.58951, 8.85138, 7.57219, 13.09825, 10.13799, 6.31179, 11.18463, 8.94179, 9.07123, 13.1698, 10.04899, 7.71617, 12.60444, 7.5165, 8.67947, 11.99869, 11.97546, 6.98455, 9.71605, 12.00332, 6.58635, 10.46736, 7.80454, 5.65631, 8.9282, 10.14709, 9.66943, 12.67445, 11.18061, 7.54061, 11.19322, 7.01106, 6.34136, 8.46137, 11.48837, 8.17135, 9.69355, 12.6376, 6.51545, 9.03495, 7.76184, 9.03744, 10.86694, 12.65962, 9.24389, 13.09137, 7.50231, 9.86485, 13.57047, 8.85213, 6.29346, 8.31701, 8.94782, 8.50486, 10.50088, 6.32084, 11.04859, 12.29152, 11.21952, 7.29014, 7.14977, 11.48618, 10.41521, 10.40883, 12.62957, 11.4129, 13.08438, 8.8392, 10.24306, 12.08877, 6.98554, 9.03517, 8.49755, 12.63762, 7.51643, 8.32941, 7.00122, 7.12952, 7.17106, 8.957, 9.89125, 10.95771, 6.34866, 11.40999, 11.12585, 11.98507, 8.51121, 9.04644, 6.35671, 11.7969, 12.28421, 10.02928, 8.68336, 7.3665, 12.00074, 7.51352, 6.37088, 10.14708, 10.42156, 8.95439, 12.66544, 11.63628, 12.3055, 7.5001, 7.87784, 7.16375, 7.76676, 9.88898, 8.58833, 6.32666, 12.63296, 11.13826, 10.03846, 10.75507, 9.76171, 6.34869, 9.06157, 5.8848, 10.13415, 12.41097, 10.42032, 11.22444, 9.68253, 6.36389, 11.48397, 11.38581, 8.26205, 11.97523, 12.58506, 10.99389, 7.49791, 9.25699, 6.78082, 7.80568, 10.24695, 7.45658, 7.01082, 13.27011, 10.52707, 8.83919, 12.34007, 8.98791, 11.18174, 11.21025, 6.85083, 11.46978, 11.94187, 9.73921, 6.98296, 9.85519, 6.28547, 8.93729, 12.58069, 8.46817, 7.49819, 12.61463, 8.27064, 10.04449, 11.35423, 6.35702, 8.8483, 12.06725, 6.86575, 10.1349, 11.63649, 7.16767, 7.50772, 13.24109, 8.89996, 8.84875]]}, "stress": {"__ndarray__": [[6], "float64", [-0.00023950542968751828, -9.8428598915179e-05, -0.0002872592160096511, -0.00014249989485304069, -1.3481659711907838e-06, -0.00014661929087612363]]}, "unique_id": "6afe5b0bc887ce0159d118c351711817", "user": "mse-gucc"}, "ids": [1], "nextid": 2}