{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [20.0, 0.0, 0.0, 0.0, 20.0, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 20.636157099310225, "energy": -618.97515026, "forces": {"__ndarray__": [[84, 3], "float64", [-0.000732, -0.002235, -0.001741, 0.002329, 0.001335, 0.000574, 0.001363, 0.000149, -0.003664, -0.000993, -0.001971, 0.003225, -0.000442, -0.004188, 0.001518, 0.002227, 0.000989, 0.003363, -0.000331, 0.003624, 0.003152, -0.005419, 0.002018, -0.003027, 9e-05, 0.005177, 0.002803, -0.003736, -0.00309, -0.000168, -0.003065, 0.003508, -0.002524, -0.003501, -0.001019, 0.003336, -0.001195, -0.006781, 0.001231, 0.000954, -0.002061, -0.007119, 0.005277, 0.001173, 0.005078, 0.006107, 0.003621, 6.6e-05, 0.00105, -0.006745, 0.003769, 0.001989, -0.001955, -0.007457, -0.00054, -0.003269, -0.002891, 0.002144, 0.002277, -0.002699, 0.003871, -0.002761, 0.003331, 0.003393, -0.001722, 0.003796, -0.000542, 0.001903, 0.000919, -0.000925, -0.000515, -0.002833, 0.000964, 0.003769, -0.00236, -0.003236, 0.003308, 0.003323, -0.006512, -0.001729, 0.001461, -0.005179, -0.001439, 0.000328, -0.001666, 0.000927, 0.006269, -0.001993, 0.004601, -9.9e-05, -0.002369, 0.002066, -0.002757, -0.001017, 0.002524, 0.002174, -0.005374, -0.002565, 0.001778, 0.000751, 0.003849, 0.001477, -0.001497, -0.000837, 0.002621, -0.000649, 0.00024, -0.004441, -0.00542, 0.001747, 0.000119, -0.005618, 0.005072, 0.003024, -0.006052, 0.008892, -0.001931, -0.001796, -0.003451, 0.001001, 0.00234, 0.005036, -0.003639, -0.002874, 0.002473, 0.000393, 0.000571, 0.005215, 0.004388, -0.002482, -0.003021, -0.003687, -0.001795, -0.001471, 0.004271, 0.005641, -0.004816, 0.008078, -0.001003, -0.007841, -0.004562, 0.009757, 0.002865, -0.007246, -0.001343, 0.001194, 0.004322, -0.002246, 0.002057, -0.000641, -0.002887, 0.003325, -0.000716, -0.000543, -0.000764, 0.001326, -0.00444, 0.002195, -0.003182, -0.005469, -8.6e-05, 0.002224, -0.006062, 0.00378, 0.002472, -0.004461, 0.000683, 0.000174, -0.002558, 0.001573, 0.004551, -0.005191, 0.000204, 0.002033, -0.003089, 0.005581, -0.000469, 0.000671, 0.007058, -0.002454, 0.012518, -0.007832, 0.009456, 0.010707, 0.003727, -0.006566, 0.001331, -0.009168, -0.007646, 0.010001, 6.6e-05, -0.002301, 0.009484, -0.005913, 0.000438, 0.006568, -0.010112, 0.001043, 0.009565, -0.005028, 0.000617, 0.009967, -0.005062, -0.005322, 0.005766, -0.006048, -0.007543, -0.011397, 0.007776, 0.009398, -0.009592, 0.015019, -0.00093, -0.015011, 0.002458, -0.003928, 0.000563, -0.004854, -0.004322, 0.00391, 0.000815, -0.002749, 0.002897, 0.002918, 0.001935, -0.001519, -0.000976, 0.001557, 0.004081, -0.000535, -0.003184, -0.001738, -0.002101, 0.000101, 0.000273, -0.004473, -0.001712, 0.004469, -0.003149, 0.004112, 0.003501, -0.002157, -0.002251, 0.002801, -0.002818, -0.001032, 0.002447, -0.003441, 0.001243, 0.003162, 0.00121, -0.002077]]}, "free_energy": -618.97515026, "key_value_pairs": {"perms_num": 6}, "mtime": 25.586660753945793, "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", [7.28233, 13.24421, 12.61812, 5.18451, 10.93448, 10.83723, 6.07469, 11.5804, 12.61893, 6.74976, 13.6552, 9.08975, 7.62452, 14.29066, 10.83737, 5.51936, 11.96185, 9.08925, 9.74172, 14.76744, 10.84035, 7.97492, 13.48439, 7.30567, 9.21113, 13.13953, 13.61062, 6.77017, 9.77763, 13.60914, 6.06075, 10.85088, 7.30474, 5.38383, 8.77212, 10.83818, 11.35915, 11.01661, 14.62591, 12.4022, 14.22223, 9.17412, 11.02211, 13.22016, 6.4125, 9.45305, 8.39158, 14.62386, 7.25421, 8.03386, 6.41082, 6.72654, 6.4108, 9.17157, 11.1157, 6.78962, 6.40245, 14.78902, 10.94321, 9.18697, 14.15845, 9.00006, 12.49077, 12.23526, 6.35377, 12.49002, 13.39798, 9.9325, 6.40275, 10.58484, 5.1533, 9.18549, 7.85426, 12.5308, 12.01203, 6.25401, 10.7667, 10.66016, 6.92943, 11.25741, 12.01188, 7.44425, 12.83867, 9.32275, 8.11351, 13.32473, 10.66035, 6.51043, 11.5534, 9.32239, 9.65065, 13.68234, 10.629, 8.35456, 12.74161, 8.03667, 9.24263, 12.43274, 12.75644, 7.45218, 9.96646, 12.755, 6.88427, 10.71856, 8.03588, 6.3875, 9.19413, 10.62714, 10.27193, 12.92936, 11.77535, 8.12076, 11.36583, 7.47022, 7.29743, 8.83546, 11.7725, 8.86343, 10.00032, 13.25944, 7.13218, 9.25275, 8.22732, 9.64786, 11.08074, 13.25971, 9.82495, 12.95903, 8.22916, 10.39314, 13.37088, 9.36511, 6.91493, 8.58496, 9.36287, 9.05991, 10.68327, 6.77704, 11.55275, 12.49463, 11.76396, 8.10734, 7.75244, 11.76113, 11.10597, 10.72843, 13.58495, 11.92067, 13.23394, 9.32307, 10.86641, 12.46857, 7.21358, 9.64937, 8.72325, 13.58349, 7.92074, 8.41351, 7.21226, 7.51794, 7.17371, 9.321, 10.44658, 11.13631, 6.68864, 12.00022, 11.362, 12.57167, 9.05846, 9.2246, 6.68812, 12.3825, 12.54228, 10.56229, 9.32336, 7.67861, 12.5685, 8.31849, 6.94699, 10.56053, 11.08339, 9.21339, 13.38389, 12.08974, 12.30962, 8.11653, 8.44952, 7.29849, 8.11505, 10.3629, 8.82478, 6.6764, 13.18446, 11.43885, 10.58768, 11.22976, 10.01918, 6.67618, 9.6158, 6.52546, 10.58628, 12.94611, 10.70147, 11.84351, 10.24341, 6.98221, 11.84115, 12.00438, 8.5437, 12.67288, 12.8741, 11.21997, 8.12013, 9.72838, 6.88939, 8.11945, 10.80877, 7.48933, 7.20359, 13.70407, 10.78309, 9.33898, 13.1993, 9.22654, 11.98647, 11.72438, 7.19649, 11.98563, 12.6372, 10.00783, 7.20379, 10.40128, 6.23449, 9.33798, 12.74657, 8.86603, 8.21167, 13.11876, 8.60444, 10.59415, 11.69952, 7.03532, 9.40837, 12.2919, 7.46543, 10.59388, 11.92801, 7.73859, 8.21143, 13.3448, 9.30082, 9.40887]]}, "stress": {"__ndarray__": [[6], "float64", [5.960641215218512e-05, 7.014207955667605e-05, 7.312552091884826e-05, 4.556301661894778e-07, 1.038587118546974e-05, 2.4579062937728267e-05]]}, "unique_id": "399ac99806449c61130c8e5d1b900af1", "user": "mse-gucc"}, "ids": [1], "nextid": 2}