{"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": 20.635551670952747, "energy": -666.4726575, "forces": {"__ndarray__": [[96, 3], "float64", [-0.004903, 0.003023, -0.001185, 0.000167, 0.004909, -0.00296, -0.002976, -0.001029, -0.002317, 0.002793, 0.005142, 0.001042, -0.000617, 0.00458, -0.001475, -0.000415, 0.006081, 0.006418, 0.003396, 0.003452, 0.001092, -0.006914, -0.000168, -0.002394, -0.000954, -0.001177, 0.001933, 0.00169, 0.005872, 0.001465, 0.000313, -0.003521, 0.004725, 0.00384, -0.000819, 0.001138, 0.001197, 0.003676, -0.0053, -0.001217, 0.004861, -0.001818, -0.0012, 0.000305, 0.005495, -0.005196, -0.002661, 0.006862, 0.005191, 0.003007, 0.001467, 0.002839, -0.002618, -3.4e-05, -0.005191, -0.003007, -0.001467, -0.002839, 0.002618, 3.4e-05, 0.005196, 0.002661, -0.006862, -0.00384, 0.000819, -0.001138, 0.0012, -0.000305, -0.005495, 0.001217, -0.004861, 0.001818, -0.000313, 0.003521, -0.004725, -0.001197, -0.003676, 0.0053, -0.00169, -0.005872, -0.001465, 0.000954, 0.001177, -0.001933, 0.000415, -0.006081, -0.006418, 0.006914, 0.000168, 0.002394, 0.000617, -0.00458, 0.001475, -0.003396, -0.003452, -0.001092, -0.002793, -0.005142, -0.001042, 0.002976, 0.001029, 0.002317, -0.000167, -0.004909, 0.00296, 0.004903, -0.003023, 0.001185, 0.001839, -0.005457, -0.004143, -0.001311, -0.001865, -0.002698, -0.014446, -0.008089, 0.004794, -0.00335, 0.012053, 0.000164, 0.001415, 0.004727, -0.006553, -0.004507, 0.01277, -0.002331, 0.00186, 0.011697, -0.005135, -0.002363, 0.004205, -0.001221, -0.00439, 0.005984, 0.00256, 0.000985, 0.003891, 0.005059, -0.005242, 0.002918, -0.007366, 1.2e-05, -0.000152, -0.000466, -0.001806, 0.014163, -0.006879, 0.00162, -0.003623, -0.003615, -0.001645, 0.005332, -0.001018, 0.000991, 0.005488, -0.001371, 0.000282, 0.001414, 0.000113, -0.00065, -0.001953, 0.001576, -0.00571, 0.006747, -0.007398, -0.002391, 0.006123, -0.002291, -0.004709, 0.001904, -0.000868, -0.000478, -0.001444, -0.008989, 0.000805, -0.003659, 0.000409, -0.002724, -0.007037, 0.003809, 0.003698, 0.001217, 0.002514, 0.003288, -0.00479, 0.009758, -0.005531, 0.00746, -0.004424, -0.001884, 0.003605, 0.000138, -0.003854, 0.00179, -0.001935, -0.002342, -0.010199, 0.000768, 0.001884, -0.003605, -0.000138, 0.003854, -0.00179, 0.001935, -0.003698, -0.001217, -0.002514, 0.002342, 0.010199, -0.000768, 0.005531, -0.00746, 0.004424, -0.003288, 0.00479, -0.009758, 0.000478, 0.001444, 0.008989, 0.002724, 0.007037, -0.003809, -0.000805, 0.003659, -0.000409, 0.00065, 0.001953, -0.001576, 0.004709, -0.001904, 0.000868, -0.000991, -0.005488, 0.001371, 0.002391, -0.006123, 0.002291, -0.000282, -0.001414, -0.000113, 0.00571, -0.006747, 0.007398, -0.00162, 0.003623, 0.003615, 0.001645, -0.005332, 0.001018, 0.001806, -0.014163, 0.006879, 0.00439, -0.005984, -0.00256, -1.2e-05, 0.000152, 0.000466, 0.005242, -0.002918, 0.007366, 0.002363, -0.004205, 0.001221, -0.000985, -0.003891, -0.005059, -0.00186, -0.011697, 0.005135, 0.014446, 0.008089, -0.004794, 0.004507, -0.01277, 0.002331, -0.001415, -0.004727, 0.006553, 0.00335, -0.012053, -0.000164, -0.001839, 0.005457, 0.004143, 0.001311, 0.001865, 0.002698]]}, "free_energy": -666.4726575, "key_value_pairs": {"perms_num": 6}, "mtime": 25.08315047246418, "numbers": {"__ndarray__": [[96], "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, 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__": [[96, 3], "float64", [6.70411, 13.67767, 9.15163, 7.51285, 14.09065, 11.06564, 5.48502, 11.84814, 9.39942, 9.46857, 14.91293, 10.82999, 7.72492, 13.40097, 7.2981, 8.76392, 13.2615, 13.52947, 6.68404, 10.2271, 13.59756, 5.97636, 11.10734, 7.31436, 10.61087, 14.14882, 12.56291, 5.96581, 8.4148, 12.41262, 5.96411, 8.91193, 7.32575, 9.35423, 11.49218, 14.68662, 9.64499, 14.28541, 7.42918, 10.77773, 14.77024, 9.17125, 5.63971, 7.86903, 9.32963, 7.25181, 6.63645, 12.39917, 11.53681, 10.8372, 14.57446, 10.98232, 12.99491, 6.23031, 8.46319, 9.1628, 5.42554, 9.01768, 7.00509, 13.76969, 12.74819, 13.36355, 7.60083, 10.64577, 8.50782, 5.31338, 14.36029, 12.13097, 10.67037, 9.22227, 5.22976, 10.82875, 14.03589, 11.08807, 12.67425, 10.35501, 5.71459, 12.57082, 14.03419, 11.5852, 7.58738, 9.38913, 5.85118, 7.43709, 11.23608, 6.7385, 6.47053, 14.02364, 8.89266, 12.68564, 12.27508, 6.59903, 12.7019, 13.31596, 9.7729, 6.40244, 10.53143, 5.08707, 9.17001, 14.51498, 8.15186, 10.60058, 12.48715, 5.90935, 8.93436, 13.29589, 6.32233, 10.84837, 8.12353, 12.23523, 11.773, 6.76369, 10.6557, 10.53877, 7.36153, 11.13489, 11.7554, 7.41854, 12.86351, 9.33301, 8.1227, 13.25609, 10.67106, 6.54226, 11.53517, 9.35764, 9.58543, 13.8342, 10.6601, 8.28042, 12.77306, 8.02007, 9.16783, 12.52929, 12.8062, 7.40044, 10.01642, 12.78153, 6.78319, 10.78863, 7.99989, 6.64468, 9.31244, 10.58784, 10.27339, 13.27412, 11.98089, 8.08249, 11.36776, 7.52856, 6.92641, 8.74211, 11.97903, 8.80648, 9.98519, 13.26347, 6.78561, 9.21144, 7.99894, 9.58037, 11.25197, 13.63361, 9.7341, 13.34403, 7.98775, 10.42452, 13.7364, 9.34579, 6.57355, 8.46014, 9.3718, 9.01758, 10.68622, 6.85549, 11.48187, 12.43265, 11.75563, 7.85265, 7.46592, 11.98272, 11.08202, 10.76797, 13.56873, 11.67909, 12.91142, 9.38958, 10.81381, 12.48663, 7.19521, 9.60406, 8.90442, 13.1344, 8.07833, 8.58381, 7.47315, 7.77127, 7.53162, 9.47286, 10.39594, 11.09558, 6.8656, 11.92167, 11.41619, 12.52685, 8.91798, 9.23203, 6.43127, 12.22873, 12.46838, 10.52714, 9.18619, 7.51337, 12.80479, 8.32091, 7.08858, 10.61042, 10.98242, 9.31378, 13.14451, 12.14735, 12.53408, 8.01728, 8.51813, 7.56735, 8.24437, 10.41963, 8.74803, 6.36639, 13.42645, 11.53986, 10.6282, 11.19352, 10.01481, 6.73653, 9.57548, 6.2636, 10.65421, 13.21439, 10.78856, 12.00106, 10.2659, 6.65597, 12.01225, 11.91751, 8.63224, 12.47144, 13.07359, 11.25789, 8.02097, 9.72661, 6.72588, 8.01911, 10.83217, 7.47071, 7.1938, 13.35532, 10.68756, 9.41216, 13.21681, 9.21137, 12.00011, 11.71958, 7.22694, 11.97993, 12.59956, 9.98358, 7.21847, 10.41457, 6.1658, 9.3399, 12.63847, 8.86511, 8.2446, 13.45774, 8.46483, 10.64236, 11.8773, 6.74391, 9.32894, 12.58146, 7.13649, 10.66699, 11.87647, 7.76477, 8.227, 13.23631, 9.3443, 9.46123]]}, "stress": {"__ndarray__": [[6], "float64", [8.635127875659487e-05, 1.3618972912677268e-05, 8.648235044823842e-05, 8.92535805001306e-06, -7.864301498612905e-06, 1.4218157788762062e-05]]}, "unique_id": "ae334ba072612d367995412fd070bfb2", "user": "mse-gucc"}, "ids": [1], "nextid": 2}