{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [19.226843019, 0.088359716, -0.037530663, 0.088422309, 19.333349704, 0.091210662, -0.037576314, 0.091284809, 19.309817001]]}, "ctime": 20.602647720985527, "energy": -593.1458125, "forces": {"__ndarray__": [[78, 3], "float64", [-0.005609, 0.00049, -0.026241, 0.019847, -0.030769, -0.033486, 0.004684, 0.050173, 0.036377, -0.074274, -0.075887, -0.013534, 0.043971, 0.038851, 0.010633, -0.032154, -0.000291, -0.035875, 0.052801, 0.024582, -0.002288, -0.003221, 0.052298, 0.003577, -0.020626, 0.053338, -0.024364, -0.021888, -0.021063, -0.070625, 0.051437, 0.004272, -0.033019, 0.019722, 0.007073, 0.005204, -0.030237, 0.08802, 0.010353, -0.006177, -0.058691, 0.021972, 0.078235, 0.002742, 0.004722, -0.072682, -0.029743, -0.025515, 0.014667, -0.007251, 0.062441, -0.001797, -0.022462, 0.027181, -0.026223, -0.025307, 0.013353, -0.107096, 0.120753, 0.016715, 0.002365, 0.012301, -0.053179, -0.11712, -0.022281, -0.09242, 0.071865, 0.032005, 0.140891, -0.028439, 0.079254, 0.026564, 0.021245, 0.091288, -0.038953, 0.079896, 0.003292, 0.002886, -0.030255, 0.033987, 0.011825, -0.046716, 0.02379, 0.026112, 0.054473, -0.169481, -0.019219, 0.090642, -0.109991, -0.047029, -0.007762, -0.025395, 0.041691, -0.009562, 0.032114, -0.026222, -0.170234, 0.092124, -0.00794, 0.112553, 0.027596, 0.071693, 0.076682, 0.122587, 0.044852, -0.014882, -0.003368, 0.083669, -0.108629, 0.009905, -0.100755, 0.071257, -0.018994, -0.040107, -0.141665, -0.021888, -0.033207, 0.045891, 0.04757, -0.026349, 0.017062, 0.132377, -0.017256, 0.091286, -0.073922, 0.091624, -0.017611, -0.053709, 0.092525, -0.013276, 0.150391, 0.068802, 0.062887, 0.103596, 0.064311, -0.032538, -0.001187, 0.074553, -0.068432, -0.145238, 0.098471, -0.07269, -0.03991, -0.089341, -0.119918, 0.00101, -0.083367, 0.084411, 0.067865, 0.018018, 0.036268, 0.016728, -0.025502, -0.029362, 0.054779, -0.005153, -0.016599, -0.066206, -0.059131, -0.046558, -0.021337, 0.023691, -0.027196, -0.071866, 0.010335, -0.118226, 0.071584, -0.045897, -0.068545, 0.124848, -0.060498, 0.033754, -0.071321, 0.003776, -0.010018, 0.083999, 0.107457, 0.031489, 0.011995, 0.014298, 0.077627, -0.089458, 0.097435, 0.013145, -0.035264, 0.089134, -0.125836, 0.033289, 0.019468, -0.007083, -0.106453, 0.04896, -0.007484, -0.007216, -0.138626, 0.075024, -0.024597, -0.087114, -0.021935, 0.011213, -0.018738, 0.077497, -0.142676, -0.116277, 0.041666, -0.068988, -0.167972, 0.07936, 0.011864, 0.013173, 0.057533, -0.021891, 0.037025, 0.067826, -0.133885, 0.07176, 0.105303, 0.041798, 0.048444, -0.005934, -0.054688, -0.029429, -0.120418, -0.025667, -0.127832, 0.159085, 0.069283, 0.107804, 0.034478, -0.045775, 0.034529, -0.051027, -0.092906, -0.075845]]}, "free_energy": -593.25694895, "key_value_pairs": {"perms_num": 1}, "mtime": 25.585116291249825, "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", [9.08482, 5.49217, 7.10005, 9.09225, 8.11939, 14.3221, 10.8606, 6.53988, 6.0732, 11.99748, 14.05578, 8.98612, 11.40253, 9.76648, 5.13629, 5.8552, 11.43959, 12.43674, 8.99322, 13.78826, 7.37145, 5.17596, 11.5946, 8.62147, 12.86667, 6.15225, 10.53314, 6.88495, 11.73884, 6.11764, 4.79575, 10.64413, 10.56669, 12.58495, 12.83035, 7.16051, 10.23536, 4.80264, 8.95774, 10.63242, 12.97826, 6.06157, 14.12907, 11.67881, 10.57167, 5.79914, 9.16544, 7.13179, 5.29499, 7.78466, 8.90715, 6.60556, 13.524, 8.7739, 7.6851, 12.05285, 11.48888, 5.88573, 10.556, 10.39966, 6.60408, 11.04372, 11.727, 7.10721, 12.57413, 9.06326, 7.89934, 12.71484, 10.31644, 6.16609, 11.33658, 9.04863, 9.30703, 13.13904, 10.28931, 8.09226, 12.07517, 8.01392, 8.93495, 12.04045, 12.26329, 7.23712, 9.77868, 12.30997, 6.99591, 10.54744, 8.06658, 6.25952, 9.08409, 10.33846, 9.91655, 12.76022, 11.54497, 7.54971, 11.29032, 6.8878, 6.90016, 8.65626, 11.47499, 8.38783, 9.76689, 13.05222, 6.66095, 9.08761, 7.82942, 9.26927, 10.91045, 13.03354, 9.3832, 12.85287, 7.83904, 10.0408, 13.15974, 9.14464, 6.28369, 8.2553, 9.08552, 8.74332, 10.49285, 6.37402, 11.26597, 12.29904, 11.49429, 7.72768, 7.47652, 11.51296, 10.63192, 10.43113, 13.01421, 11.55303, 13.03779, 9.0911, 10.48411, 12.26464, 6.89094, 9.22059, 8.49492, 13.28623, 7.78801, 8.326, 7.18969, 7.36733, 7.18376, 9.10893, 10.03438, 10.92535, 6.37188, 11.62774, 11.12217, 12.27557, 8.7637, 9.01685, 6.42094, 12.05781, 12.38318, 10.36169, 8.87727, 7.44374, 12.26526, 7.96729, 6.73136, 10.27658, 10.6385, 9.01687, 13.06101, 11.83953, 12.25888, 7.73813, 8.11255, 7.18888, 7.90834, 10.04413, 8.53356, 6.32066, 13.10805, 11.28194, 10.40434, 10.96363, 9.73293, 6.1562, 9.28792, 6.23171, 10.28027, 12.64292, 10.43228, 11.59335, 9.88988, 6.71569, 11.4914, 11.5747, 8.31682, 12.28829, 12.36144, 10.88914, 8.00189, 9.35872, 6.38374, 7.68272, 10.47495, 7.19463, 6.87744, 12.99309, 10.47848, 9.15662, 12.5978, 9.03013, 11.56459, 11.21115, 7.12844, 11.54644, 12.01484, 9.72205, 7.21676, 10.05964, 5.89675, 9.03188, 12.36828, 8.58523, 7.92438, 12.83085, 8.31964, 10.32306, 11.36512, 6.68238, 9.06271, 12.127, 6.96095, 10.3381, 11.55319, 7.41153, 7.93483, 13.00119, 9.03097, 9.16306]]}, "stress": {"__ndarray__": [[6], "float64", [-0.00015249879247270564, -0.00016848329734409269, -0.00013126517842645082, 5.5992578368298704e-05, 6.503652509170356e-06, 4.101295646617889e-05]]}, "unique_id": "eb8377a5fda1ca4196ed9f6960426642", "user": "mse-gucc"}, "ids": [1], "nextid": 2}