{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [18.795965365, 0.194079275, -0.50185193, 0.193769631, 18.368365709, 0.268261142, -0.501925724, 0.268356604, 18.449715852]]}, "ctime": 20.602621633379055, "energy": -617.66986102, "forces": {"__ndarray__": [[84, 3], "float64", [-0.180034, 0.139604, 0.182401, 0.070627, 0.012642, 0.034857, -0.122204, 0.107184, 0.071596, 0.150521, -0.044409, 0.048629, -0.036751, -0.000509, 0.027742, -0.041336, -0.001051, -0.081023, 0.022936, -0.005256, -0.030522, -0.133326, 0.046231, 0.122705, 0.084749, -0.266215, 0.259035, 0.095563, 0.117217, 0.043637, 0.089794, 0.088805, -0.097301, 0.047593, -0.11091, 0.029671, -0.047593, 0.11091, -0.029671, -0.089794, -0.088805, 0.097301, -0.095563, -0.117217, -0.043637, -0.084749, 0.266215, -0.259035, 0.133326, -0.046231, -0.122705, 0.041336, 0.001051, 0.081023, -0.022936, 0.005256, 0.030522, 0.122204, -0.107184, -0.071596, 0.036751, 0.000509, -0.027742, -0.150521, 0.044409, -0.048629, 0.180034, -0.139604, -0.182401, -0.070627, -0.012642, -0.034857, -0.000433, 0.221039, 0.059258, -0.337484, -0.154892, -0.233763, 0.021384, -0.10828, 0.049509, -0.102505, 0.074662, -0.003729, 0.122369, 0.224413, -0.299103, 0.120842, 0.015204, -0.406149, -0.01667, -0.107595, 0.046308, -0.222809, 0.395476, 0.172465, 0.369161, -0.297245, 0.305396, -0.004028, -0.320949, 0.233124, -0.038925, 0.097002, 0.081757, -0.063123, 0.034547, -0.031634, -0.24855, 0.357049, -0.324857, -0.02849, -0.264076, -0.137958, -0.140629, 0.010598, 0.066907, 0.006381, 0.14847, 0.132087, 0.140529, -0.259412, -0.239396, -0.154522, -0.006396, -0.075162, 0.04713, 0.074641, 0.094486, 0.170254, 0.298614, -0.307994, 0.236001, -0.053347, -0.107633, -0.086079, 0.126873, 0.184617, 0.196917, -0.269138, 0.201371, -0.08161, -0.274281, -0.094279, 0.292331, 0.026946, 0.060248, -0.065176, 0.299487, -0.20908, -0.164351, 0.052958, -0.274201, -0.000578, -0.037528, 0.169267, -0.067159, 0.019161, 0.173403, -0.013652, 0.219738, -0.044614, 0.000578, 0.037528, -0.169267, 0.067159, -0.019161, -0.173403, -0.292331, -0.026946, -0.060248, 0.013652, -0.219738, 0.044614, 0.164351, -0.052958, 0.274201, 0.065176, -0.299487, 0.20908, 0.086079, -0.126873, -0.184617, 0.08161, 0.274281, 0.094279, -0.196917, 0.269138, -0.201371, 0.154522, 0.006396, 0.075162, -0.236001, 0.053347, 0.107633, -0.006381, -0.14847, -0.132087, -0.170254, -0.298614, 0.307994, -0.140529, 0.259412, 0.239396, -0.04713, -0.074641, -0.094486, 0.02849, 0.264076, 0.137958, 0.140629, -0.010598, -0.066907, 0.24855, -0.357049, 0.324857, -0.369161, 0.297245, -0.305396, 0.063123, -0.034547, 0.031634, 0.038925, -0.097002, -0.081757, 0.222809, -0.395476, -0.172465, 0.004028, 0.320949, -0.233124, 0.01667, 0.107595, -0.046308, -0.021384, 0.10828, -0.049509, -0.120842, -0.015204, 0.406149, -0.122369, -0.224413, 0.299103, 0.102505, -0.074662, 0.003729, 0.000433, -0.221039, -0.059258, 0.337484, 0.154892, 0.233763]]}, "free_energy": -617.85281266, "key_value_pairs": {"perms_num": 2}, "mtime": 25.58388095399189, "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", [6.78291, 12.7029, 11.89563, 4.49017, 10.51841, 9.82544, 5.27072, 11.16694, 11.76197, 5.92257, 13.10191, 8.3814, 7.11201, 13.8474, 10.05028, 7.07416, 13.05205, 6.5095, 5.9759, 9.44719, 12.91809, 5.12615, 7.87443, 11.51421, 9.05534, 13.86187, 6.60806, 9.99363, 14.22271, 8.55689, 6.31149, 6.09601, 11.48233, 10.36595, 12.59704, 5.3865, 8.12186, 6.23376, 12.82963, 12.17632, 12.73479, 6.73379, 8.49417, 4.60809, 9.65923, 9.43247, 4.96893, 11.60807, 13.36166, 10.95637, 6.70192, 11.41365, 5.77875, 11.70663, 12.51191, 9.38361, 5.29803, 13.21709, 7.66387, 6.45416, 11.3758, 4.9834, 8.16585, 12.56524, 5.72889, 9.83473, 11.7049, 6.12791, 6.3205, 13.99763, 8.31239, 8.39068, 7.16303, 11.96798, 11.17661, 5.59414, 10.33085, 9.82317, 6.1321, 10.78949, 11.20665, 6.75326, 12.38134, 8.54165, 7.4539, 12.81305, 9.86075, 6.16877, 11.00264, 8.62094, 8.95366, 12.83041, 9.75374, 7.62223, 12.37128, 7.181, 8.53401, 11.61696, 11.64117, 6.54994, 9.45347, 11.97363, 6.42591, 10.29427, 7.45455, 5.81609, 8.82831, 9.7684, 9.54752, 12.28109, 10.88132, 7.41426, 10.98808, 6.67886, 6.08637, 8.22292, 11.10776, 7.98995, 9.3173, 12.2981, 6.2787, 8.88789, 7.36931, 8.87621, 10.46642, 12.31477, 9.10638, 12.88717, 7.13382, 9.76341, 13.13404, 8.53899, 6.03465, 8.17585, 8.60097, 8.33529, 10.26558, 5.9505, 10.90672, 11.88407, 10.90495, 6.98206, 6.8796, 11.07526, 10.22589, 9.99396, 12.31048, 11.07316, 12.36393, 8.51902, 10.17949, 12.02032, 6.31195, 8.754, 8.17748, 12.26711, 7.25031, 8.14996, 6.61205, 6.86198, 6.95287, 8.56398, 9.73381, 10.65332, 5.94902, 11.2375, 10.68084, 11.60408, 8.26192, 8.83684, 5.90565, 11.62583, 11.87793, 9.65215, 8.30832, 6.81048, 11.90418, 7.41465, 6.46687, 9.69711, 10.15252, 8.56522, 12.26562, 11.50575, 11.95121, 7.14087, 7.58109, 6.94673, 7.31117, 9.6116, 8.36438, 5.90135, 12.45316, 10.65495, 9.61516, 10.49786, 9.5135, 5.91802, 8.7244, 5.69676, 9.67713, 12.20911, 9.94291, 10.84681, 9.38143, 5.94363, 11.08231, 11.07355, 7.84272, 11.53727, 12.40144, 10.60788, 7.10836, 8.94029, 6.54971, 7.33481, 9.95379, 7.21384, 6.57495, 12.67172, 10.00249, 8.44773, 12.0619, 8.53653, 10.76157, 10.86558, 6.45952, 11.03512, 11.93787, 9.37733, 6.24249, 9.53415, 6.00039, 8.46238, 12.35571, 8.04132, 7.00948, 12.31904, 7.82816, 9.59518, 11.03391, 6.01775, 8.35538, 11.73455, 6.44946, 9.67447, 11.32478, 6.86282, 7.03952, 12.89367, 8.49996, 8.39295]]}, "stress": {"__ndarray__": [[6], "float64", [-0.0004130006588596951, -0.0007696904223856715, -0.0005391415582937959, 8.974665972107537e-05, -0.00012257075621409543, -0.0001601633656792903]]}, "unique_id": "8b02a3888f76529246daf38bf579cfb7", "user": "mse-gucc"}, "ids": [1], "nextid": 2}