{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [15.027949876, -0.952756755, -0.381406966, -0.954965125, 15.088534476, 0.169086637, -0.385554506, 0.168791641, 17.107884773]]}, "ctime": 20.60264607552573, "energy": -592.89955017, "forces": {"__ndarray__": [[78, 3], "float64", [-0.179805, -0.051006, -0.013621, -0.003387, 0.255597, -0.09098, -0.066641, 0.066193, 0.098625, 0.175111, -0.093756, 0.109111, -0.031454, 0.263099, -0.273728, 0.073147, 0.029569, 0.081813, 0.174709, 0.215608, 0.186794, -0.009836, -0.08837, 0.035872, -0.050369, -0.021576, 0.092235, -0.174709, -0.215608, -0.186794, 0.050369, 0.021576, -0.092235, 0.009836, 0.08837, -0.035872, -0.175111, 0.093756, -0.109111, -0.073147, -0.029569, -0.081813, 0.031454, -0.263099, 0.273728, 0.066641, -0.066193, -0.098625, 0.179805, 0.051006, 0.013621, 0.003387, -0.255597, 0.09098, 0.104742, -0.439238, -0.193073, 0.236597, 0.053772, -0.17855, -0.000359, 0.232185, -0.094832, 0.069822, -0.26275, 0.066385, -0.225677, -0.022073, 0.51551, -0.19006, 0.088326, 0.133827, -0.228139, 0.260886, 0.027463, -0.187522, -0.178584, -0.11761, 0.198497, 0.493504, 0.055222, -0.023943, 0.254936, -0.087828, -0.106126, -0.022838, 0.160289, -0.149881, -0.003244, 0.280106, -0.141991, 0.013921, -0.013384, 0.160035, 0.143779, 0.069945, -0.225524, 0.022929, -0.059641, 0.040214, -0.033599, -0.093178, 0.161807, -0.034255, -0.199985, -0.06883, -0.150366, -0.187964, -0.225048, -0.213665, -0.135389, 0.194281, -0.038886, -0.02043, -0.033103, 0.243792, 0.306845, 0.251596, -0.314433, 0.14271, -0.082073, -0.003093, 0.161735, -0.139983, -0.214117, -0.054886, -0.186744, -0.146616, -0.073246, 0.021107, 0.064561, 0.060433, 0.114436, 0.072747, 0.196901, 0.135936, -0.177786, -0.203666, 0.009736, -0.128172, -0.125783, 0.124266, 0.13262, -0.171012, -0.135936, 0.177786, 0.203666, -0.009736, 0.128172, 0.125783, 0.186744, 0.146616, 0.073246, -0.124266, -0.13262, 0.171012, -0.114436, -0.072747, -0.196901, -0.021107, -0.064561, -0.060433, -0.251596, 0.314433, -0.14271, 0.139983, 0.214117, 0.054886, 0.082073, 0.003093, -0.161735, 0.06883, 0.150366, 0.187964, 0.033103, -0.243792, -0.306845, -0.040214, 0.033599, 0.093178, -0.194281, 0.038886, 0.02043, -0.161807, 0.034255, 0.199985, 0.225048, 0.213665, 0.135389, -0.160035, -0.143779, -0.069945, 0.225524, -0.022929, 0.059641, 0.141991, -0.013921, 0.013384, -0.198497, -0.493504, -0.055222, 0.149881, 0.003244, -0.280106, 0.106126, 0.022838, -0.160289, 0.187522, 0.178584, 0.11761, 0.023943, -0.254936, 0.087828, 0.228139, -0.260886, -0.027463, 0.000359, -0.232185, 0.094832, 0.19006, -0.088326, -0.133827, 0.225677, 0.022073, -0.51551, -0.069822, 0.26275, -0.066385, -0.104742, 0.439238, 0.193073, -0.236597, -0.053772, 0.17855]]}, "free_energy": -593.15228821, "key_value_pairs": {"perms_num": 2}, "mtime": 25.180125177086605, "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", [3.98925, 10.38202, 10.87931, 2.01222, 7.97647, 9.13367, 3.5203, 10.72359, 7.43854, 5.96366, 8.80614, 13.06952, 6.51449, 11.46689, 6.01001, 2.39111, 5.15307, 7.37317, 8.21022, 8.10029, 13.07473, 8.07895, 10.26353, 4.79513, 3.87028, 3.35465, 7.51518, 5.47721, 6.20428, 3.82084, 9.81715, 10.94992, 9.38039, 5.60848, 4.04104, 12.10043, 7.72377, 5.49843, 3.82604, 11.29632, 9.1515, 9.5224, 7.17294, 2.83768, 10.88556, 10.16713, 3.58098, 9.45702, 9.69818, 3.92255, 6.01626, 11.67521, 6.3281, 7.7619, 4.59041, 9.62617, 10.33242, 3.10362, 7.83999, 8.96802, 3.91752, 8.27489, 10.19687, 4.26498, 9.93148, 7.66014, 5.01186, 10.14933, 8.94108, 3.62253, 8.53255, 7.71799, 6.35743, 10.43668, 8.96884, 5.2607, 9.77132, 6.4983, 5.94851, 9.43173, 11.01437, 4.39621, 7.15843, 10.86105, 4.01315, 7.80497, 6.61251, 3.39701, 6.33764, 8.91325, 6.93211, 10.01008, 10.24466, 5.02622, 8.56685, 5.86275, 4.07187, 5.97204, 10.06378, 5.50443, 7.13847, 11.74328, 3.97295, 6.39532, 6.53827, 6.26364, 8.42512, 12.07818, 6.59698, 10.46056, 6.43041, 7.16591, 10.57579, 7.8326, 3.3983, 5.5171, 7.65262, 5.98855, 7.87639, 5.07557, 8.31257, 9.7056, 10.31329, 4.87419, 4.8168, 10.19271, 7.79188, 7.9338, 12.07765, 8.49928, 10.16378, 7.88232, 7.72698, 9.64888, 5.64284, 6.36022, 6.02676, 11.76108, 5.00144, 5.73065, 5.85975, 4.41026, 4.29279, 7.71918, 7.32721, 8.27781, 5.13448, 8.68599, 8.57392, 11.03581, 5.89555, 6.37077, 4.81791, 9.27717, 10.01178, 9.17639, 5.96045, 4.65569, 11.25272, 5.18815, 4.14078, 9.01325, 7.69889, 6.42818, 11.82, 8.81324, 9.48777, 6.70286, 5.37486, 4.59896, 6.58228, 7.42379, 5.87945, 4.81739, 10.28913, 8.78747, 9.24295, 8.183, 7.16609, 5.15228, 6.52152, 3.72878, 9.06296, 9.71448, 7.90925, 10.3573, 7.09045, 3.84401, 10.46515, 8.66121, 5.73772, 11.03282, 9.61556, 8.33253, 6.83179, 6.75532, 4.29449, 6.6509, 7.73892, 4.87284, 5.88119, 10.29042, 7.96693, 7.98232, 9.67428, 6.4996, 10.28306, 8.42673, 4.53325, 10.39726, 9.29122, 7.14614, 6.03451, 7.33, 3.86789, 7.92672, 9.76991, 6.02968, 6.6987, 10.0649, 5.77202, 9.17757, 8.67557, 4.15524, 7.95448, 9.42245, 4.37309, 9.23543, 9.09702, 4.6784, 6.56314, 10.58381, 6.46458, 7.92754]]}, "stress": {"__ndarray__": [[6], "float64", [-0.00047518481428087013, -0.00020145094854700802, 0.0008688243118320754, -0.0006263978558736438, 0.00021355947625122158, 0.0008114024278739494]]}, "unique_id": "2200d46c1b38caf861b2063933c83d67", "user": "mse-gucc"}, "ids": [1], "nextid": 2}