{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [14.554219489, 0.277802958, -0.316025854, 0.278571338, 14.138264632, -0.424946844, -0.316616521, -0.423511348, 16.702607482]]}, "ctime": 20.60262287078557, "energy": -618.53785558, "forces": {"__ndarray__": [[84, 3], "float64", [0.053792, 0.391445, -0.555218, -0.145805, 0.386821, -0.293675, -0.205176, 0.232678, 0.076709, -0.236606, 0.208988, 0.185342, -0.207537, 0.372129, 6.5e-05, -0.626703, -0.051829, -0.013051, -0.260382, 0.670913, -0.066575, 0.023194, -0.027304, 0.394468, 0.007025, 0.106553, -0.401931, -0.505266, -0.025084, 0.008426, -0.117475, -0.08561, 0.389673, 0.260648, -0.004754, -0.119534, 0.080196, 0.575257, 0.036523, -0.575221, -0.574279, -0.057459, -0.307531, 0.332851, -0.179936, -0.474827, -0.171169, 0.053495, -0.167262, 0.415367, -0.030436, -0.663953, -0.383496, 0.178587, -0.274432, -0.118313, 0.23635, 0.255429, 0.511716, 0.171435, -0.131734, -0.162705, 0.016012, -0.198027, 0.148595, 0.300088, -0.237638, 0.084557, 0.473973, -0.242272, -0.53545, 0.082078, 0.02108, 0.446728, -0.044065, -0.165606, 0.161889, 0.290457, -0.156244, -0.156576, 0.210469, -0.321847, 0.411015, 0.081384, 0.04776, 0.404047, 0.105612, -0.263025, 0.320487, 0.163896, -0.423715, 0.816386, 0.790069, 0.415869, 0.127, -0.264226, 0.196554, -0.569909, 0.582916, -0.257485, -0.294623, 0.348466, -0.091802, 0.239001, -0.368571, 0.146977, -0.238163, -0.218238, 0.350086, -0.231311, 0.153599, -0.066961, 0.023241, -0.065196, -0.317168, -0.516009, -0.058674, 0.02979, -0.38791, 0.402367, -0.558227, -0.489673, -0.772368, 0.237172, 0.332688, 0.462094, -0.21233, 0.470979, 0.032347, 0.42098, 0.556302, -0.470406, -0.127669, -0.040532, -0.177267, 0.645762, 0.428477, -0.346645, -0.211502, -0.137794, 0.486991, -0.076889, -0.398009, 0.064017, 0.85928, -0.725886, 0.473679, 0.413336, 0.245183, -0.693711, 0.728833, 0.067281, -0.324419, 0.089487, -0.682813, 0.277106, -0.130723, -0.506227, -0.440323, 0.697352, -0.437644, -0.744339, 0.534584, 0.269031, -0.104326, 0.019896, -0.126073, 0.313891, -0.035849, -0.123903, -0.142753, 0.037691, -0.043811, -0.103518, -0.150748, 0.049623, 0.014288, -0.482519, 0.064675, -0.348991, 0.614523, 0.274541, -0.62614, 0.027011, -0.364848, 0.17032, -0.640736, 0.202632, 0.210068, 0.655561, 0.245504, 0.003119, 0.106648, 0.263148, -3.7e-05, 0.36219, -0.198594, -0.234801, -0.111185, -0.459327, 0.926417, 0.410473, -0.130944, 0.115939, 0.204097, -0.130018, -0.090662, 0.235098, 0.633698, -0.014764, -0.32168, -0.330148, 0.029771, 0.664963, -0.622194, 0.235288, 0.126063, 0.138614, 0.003691, -0.435632, -0.123393, -0.169623, 0.770238, 0.108085, 0.091655, -0.000646, 0.132873, -0.030976, 0.024222, -0.074613, -0.318676, -0.444604, -0.471631, -0.385695, 0.549701, -0.078364, -0.027497, 0.109951, -0.254503, 0.493081, 0.24555, 0.037659, -0.210943, 0.234605, 0.4399, -0.069523, -0.333015, -0.625491, -0.183816, 0.001988, -0.237633, -0.367215]]}, "free_energy": -618.54919801, "key_value_pairs": {"perms_num": 1}, "mtime": 25.096271385463027, "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", [4.61862, 10.10703, 10.54646, 2.57181, 7.76047, 8.73685, 3.3966, 8.52028, 10.45083, 4.20653, 10.44861, 6.85745, 4.96895, 11.12132, 8.6401, 2.97192, 8.86209, 6.97723, 7.02322, 11.57971, 8.88544, 5.46258, 10.19779, 5.14807, 6.53896, 10.01711, 11.4828, 3.94045, 6.74736, 11.45285, 3.53935, 7.88735, 5.11658, 2.8058, 5.68958, 8.83507, 5.64703, 7.07029, 12.62443, 3.31359, 5.84942, 5.54796, 7.86313, 11.61495, 6.89468, 9.99872, 11.03631, 6.9467, 7.00061, 5.2943, 12.71545, 4.86422, 4.67768, 4.36765, 6.13779, 6.03401, 3.23484, 10.55135, 10.52565, 9.0258, 6.07858, 3.71269, 11.54613, 8.21861, 5.10793, 3.33757, 11.96524, 8.74857, 8.82343, 7.81744, 2.64976, 10.52589, 5.1797, 9.43415, 9.87869, 3.64312, 7.65513, 8.54657, 4.2712, 8.19368, 9.89109, 4.86402, 9.64228, 7.18434, 5.46416, 10.16576, 8.50553, 3.92003, 8.39405, 7.20406, 6.996, 10.55747, 8.50469, 5.79771, 9.49813, 5.96305, 6.55599, 9.34845, 10.58008, 4.7279, 6.93397, 10.71484, 4.26782, 7.60033, 5.91046, 3.81139, 6.12124, 8.59331, 7.58849, 9.79143, 9.58552, 5.56298, 8.11497, 5.46349, 4.74753, 5.85044, 9.7388, 5.99976, 6.95802, 11.58648, 4.27999, 6.08157, 5.9896, 6.91422, 8.01842, 11.12215, 7.24173, 9.72536, 6.18437, 7.83239, 10.5762, 7.23813, 4.34356, 5.5093, 7.3579, 6.47338, 7.41426, 4.7885, 8.87666, 9.41152, 9.59488, 5.54496, 4.7755, 9.79048, 8.20301, 7.60007, 11.06833, 9.37199, 10.17193, 7.27708, 8.17702, 8.99281, 5.5414, 6.93347, 5.66905, 11.67312, 5.35418, 5.26626, 5.14749, 5.1913, 4.44804, 7.41406, 7.82602, 7.85746, 4.76205, 9.24665, 8.2986, 10.391, 6.4113, 6.01787, 4.30755, 9.96092, 9.71296, 8.61857, 6.54044, 4.41728, 10.84505, 5.78061, 3.98508, 8.62502, 8.26546, 6.17678, 11.27644, 9.44877, 9.12314, 6.19883, 5.9331, 4.34882, 6.17454, 7.91633, 5.50554, 4.3369, 10.9142, 8.43011, 8.66094, 8.69005, 6.79859, 4.67104, 7.05291, 3.47243, 8.63222, 10.29224, 7.62521, 9.80787, 7.65136, 3.61094, 10.03678, 9.24613, 5.47232, 10.60117, 10.29502, 8.03891, 6.19693, 7.21915, 3.917, 6.20274, 8.24412, 4.52012, 5.41745, 10.93339, 7.60219, 7.41816, 10.24705, 6.21672, 9.836, 8.98368, 4.26227, 9.90073, 9.89352, 6.84515, 5.43557, 7.81601, 3.45949, 7.4611, 10.22927, 5.73828, 6.21965, 10.54591, 5.49877, 8.6722, 9.14708, 3.86164, 7.47252, 9.71953, 4.28503, 8.70557, 9.39332, 4.59424, 6.2249, 10.83199, 6.21139, 7.46565]]}, "stress": {"__ndarray__": [[6], "float64", [-0.006357245429604511, -0.008809921338729848, -0.003140365384615154, -0.0011895504997747124, -0.0011012393871525903, 0.00019816167323766755]]}, "unique_id": "f7ed0349da9e0aae96e7c43073ceb24b", "user": "mse-gucc"}, "ids": [1], "nextid": 2}