{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [19.30257667, 0.066009478, -0.122323704, 0.066234523, 19.396335074, -0.060935461, -0.122381807, -0.060947867, 19.135099073]]}, "ctime": 20.602647956126287, "energy": -594.30482547, "forces": {"__ndarray__": [[78, 3], "float64", [-0.040947, 0.039244, -0.064005, -0.000599, -0.031287, 0.032855, 0.031835, -0.031445, -0.018512, -0.009703, 0.014904, 0.095655, 0.01718, -0.018195, 0.00366, 0.017327, 0.092879, -0.014585, 0.008662, 0.035059, -0.020981, -0.034521, -0.000527, 0.022683, -0.036823, -0.049509, -0.001123, -0.012752, 0.000142, 0.007361, 0.003842, 0.003353, 0.001955, 0.040925, -0.021378, 0.00676, 0.043452, 0.026834, -0.019213, -0.000406, -0.026551, -0.028644, 0.003529, 0.012678, 0.01488, -0.002494, 0.012536, 0.024359, -0.042161, -0.022809, 0.002051, 0.044289, 0.006406, -0.0076, -0.016235, 0.069109, -0.023014, -0.013868, -0.031816, 0.071409, -0.059529, 0.007918, -0.048809, 0.030294, 0.018061, 0.115209, 0.043899, -0.016674, 0.063327, -0.015392, 0.093042, -0.029367, -0.051553, 0.000783, 0.155339, -0.09541, -0.087689, -0.057376, 0.065807, 0.065781, -0.067804, -0.098721, 0.049481, -0.020738, -0.073642, -0.081683, -0.048535, -0.018646, -0.103961, 0.055047, 0.054917, -0.004786, 0.030458, 0.055647, 0.074123, -0.045125, -0.080048, -0.020101, -0.086828, 0.024747, 0.016387, 0.011766, 0.037298, 0.075871, -0.028696, 0.004875, 0.092767, -0.039503, -0.029988, 0.113146, 0.019507, -0.079179, 0.081488, -0.012571, -0.025413, -0.022767, 0.053587, -0.145206, -0.097355, 0.068935, -0.084285, 0.108744, -0.045619, -0.116684, -0.020018, 0.006574, 0.034576, 0.048458, 0.041394, 0.121633, -0.057795, -0.095056, 0.157003, -0.057052, -0.025081, -0.055635, -0.123739, -0.029646, 0.100754, -0.061979, 0.015106, -0.199225, -0.026371, 0.05953, 0.125994, -0.092816, -0.002296, -0.059006, 0.021124, 0.065002, 0.009512, 0.01549, 0.029183, 0.022257, -0.047581, 0.054304, 0.045501, 0.003859, 0.076908, 0.049687, -0.004437, -0.012873, 0.03103, -0.119044, 0.030378, 0.002378, -0.001078, -0.012518, 0.114545, 0.078645, -0.135705, 0.027492, -0.057398, -0.049807, -0.028666, 0.085459, -0.036036, -0.003651, -0.050057, 0.037768, 0.090595, -0.010688, -0.014446, 0.056621, 0.126096, -0.143942, 0.058558, 0.00171, 0.026935, -0.01759, -0.038162, 0.003037, 0.038167, 0.004855, -0.053425, 0.084839, 0.088449, -0.141767, -0.151567, -0.008855, 0.096604, -0.010081, -0.062591, -0.028606, -0.018852, -0.118661, 0.108927, -0.012543, -0.037952, 0.02525, -0.004417, 0.150785, 0.004595, 0.01073, -0.041777, 0.114112, -0.086394, -0.031781, -0.031013, 0.043862, -0.016827, -0.011116, -0.06326, -0.082966, -0.004838, 0.020286, -0.008632, 0.045101, 0.034673, -0.030107, -0.112815, 0.085872, 0.141233, -0.027878]]}, "free_energy": -594.42770714, "key_value_pairs": {"perms_num": 1}, "mtime": 25.159198166899934, "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", [8.37892, 10.71006, 4.87076, 13.72119, 10.76181, 11.99496, 5.68728, 8.04366, 12.13194, 9.11677, 11.34128, 14.13596, 7.02357, 6.38443, 11.90302, 9.96587, 14.56583, 8.61862, 4.96627, 10.87295, 10.39365, 12.93238, 9.7076, 5.75448, 6.42059, 5.98127, 8.75124, 12.29646, 6.41116, 6.99332, 6.28476, 9.87664, 13.13878, 13.69581, 8.09091, 7.12643, 4.77899, 8.70815, 10.31347, 10.25554, 8.08884, 4.81948, 12.16956, 13.8909, 8.70173, 13.5852, 11.43296, 7.09531, 7.57145, 6.1251, 6.79462, 5.17731, 7.79925, 8.45143, 7.69637, 11.93149, 11.29789, 5.97884, 10.48597, 10.15345, 6.87226, 10.84819, 11.3194, 7.26882, 12.26026, 8.87181, 7.91456, 12.70638, 10.06287, 6.46475, 11.12967, 8.89125, 9.22017, 13.17132, 10.07923, 8.07754, 12.24314, 7.64285, 8.88764, 12.02969, 12.09631, 7.01265, 9.71952, 12.31472, 6.76614, 10.37306, 7.69657, 5.84885, 8.90615, 10.16377, 9.8331, 12.71811, 11.32238, 7.69689, 11.09478, 6.90062, 6.52198, 8.42636, 11.53103, 8.40951, 9.70313, 12.86647, 6.75611, 8.98647, 7.69451, 9.23558, 10.96981, 13.0983, 9.38775, 12.70822, 7.6622, 9.99834, 13.48368, 8.82628, 6.16749, 8.14956, 8.79762, 8.60809, 10.42621, 5.91808, 11.1966, 12.30341, 11.3232, 7.53287, 7.24944, 11.42485, 10.65958, 10.46949, 12.86255, 11.51169, 13.01385, 8.84519, 10.4041, 11.94152, 7.01505, 9.24098, 8.59986, 12.78173, 7.73388, 8.28678, 6.9123, 7.09115, 6.85428, 8.81783, 10.05703, 10.75974, 6.25201, 11.58756, 11.16881, 12.12319, 8.63249, 8.91449, 6.09502, 11.93035, 12.28732, 10.10186, 8.87487, 7.40013, 12.11232, 7.91618, 6.75892, 10.04528, 10.63943, 9.03719, 12.79646, 11.60444, 12.0405, 7.66704, 7.9547, 6.89609, 7.4832, 10.06674, 8.41078, 5.86466, 12.77326, 11.16478, 10.08393, 10.8634, 9.67926, 6.20918, 9.23617, 6.38179, 10.06415, 12.78439, 10.49586, 11.46015, 9.84898, 6.77517, 11.33095, 11.61236, 8.32106, 12.0815, 12.67122, 10.98621, 7.53254, 9.44727, 6.7413, 7.6452, 10.39556, 7.36959, 6.88607, 12.99716, 10.42857, 8.90614, 12.60971, 9.01558, 11.33655, 11.22152, 7.13498, 11.3352, 12.2991, 9.69428, 6.6588, 10.04316, 6.31594, 8.88635, 12.7394, 8.45328, 7.53637, 12.79145, 8.32848, 10.1224, 11.38744, 6.68111, 8.91471, 11.96292, 7.12572, 10.1261, 11.76756, 7.21565, 7.54218, 13.00361, 9.03495, 8.90838]]}, "stress": {"__ndarray__": [[6], "float64", [-8.69442221235538e-06, -0.00021973857028584597, -2.833020992238411e-05, -4.35470091712875e-05, 2.6463998693745013e-05, -2.8192896721614678e-05]]}, "unique_id": "66dd5ca0a03f5f2a90af97ff3bf7bf62", "user": "mse-gucc"}, "ids": [1], "nextid": 2}