{"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": 20.635548191050393, "energy": -662.20818474, "forces": {"__ndarray__": [[96, 3], "float64", [0.000383, 0.000615, 0.001103, 0.003018, -0.00368, -0.00164, -0.000281, 0.003163, 0.001422, -0.001209, 0.005441, 0.001248, -0.003019, -0.002517, 0.003, 0.000135, 0.003256, -0.001122, -0.002414, 0.002069, 0.003613, -0.005154, 0.00336, 0.002464, 0.001291, 0.003444, 0.001298, 0.007116, 0.001445, 0.000928, -0.002532, 0.003984, -0.001277, 0.00097, 0.002994, 0.00106, 0.002151, 0.004371, 0.003412, -0.001395, 0.000551, -0.004513, 0.00182, 0.002162, -0.000242, -0.005769, -0.000272, 0.00015, -0.001987, -0.002308, 0.005844, -0.000983, -0.004783, 0.001952, 0.00334, 0.002988, 0.001974, 0.000472, 0.002035, -0.005159, 0.002235, 0.00281, 0.003153, 0.003677, 0.002066, 0.004732, -0.004822, -0.001329, 0.002831, 0.00158, 0.001265, -0.004591, -0.006341, -0.002568, -0.001361, 0.003087, 0.001069, 0.001294, -0.001434, 0.000103, 0.006629, 0.002194, -0.004978, 0.001079, 0.004188, -0.003289, -0.000224, -6.2e-05, 0.003089, -0.000432, 0.003862, 0.00197, 0.002933, 0.000747, -0.000751, 0.006756, 0.002075, 0.005267, 0.002159, -0.002785, 0.003757, -0.000528, 0.005608, -0.004252, 0.000784, 0.004435, 0.002076, 0.002703, 0.006227, 0.001016, -0.000459, 0.001559, 0.002814, -0.00519, -0.003618, -0.008897, -0.000229, 0.001667, -0.000279, 0.001792, 0.001581, -0.002236, 0.001327, 0.003802, 0.004624, -0.001661, 0.003979, -0.00447, -0.000868, -0.003407, -0.001213, 0.003745, 0.002495, -0.003187, 0.003203, -0.001658, -6.2e-05, -0.002562, 0.002181, 0.000758, 0.004023, 0.000251, 0.000902, -0.002899, 0.002179, 0.000111, 0.000747, -0.000673, 0.000731, 0.005502, 0.002434, -0.003538, -0.001938, 0.000279, 0.001819, -0.005034, 0.00238, -0.005323, -0.002499, 0.002208, 0.004151, 0.000578, -0.007946, -0.006065, -0.001412, -0.001074, 0.000704, -0.003827, 0.002475, -0.002244, -0.002737, 0.000619, -0.007446, -0.003522, -0.003563, 0.003446, 0.001737, 0.006145, -0.002553, 0.00253, 0.003392, 0.005387, 0.000347, 0.001493, 0.002048, -0.003199, -0.000635, -0.002762, 0.00058, 0.001981, 0.000142, -0.000541, -0.003788, -0.000956, -0.000314, 0.002316, -0.000398, -0.003379, -0.002449, -0.006134, -0.001011, -0.002553, 0.001183, 0.004924, -0.003454, -0.000402, -0.004226, -0.007911, 0.000865, -0.005903, 0.002358, 0.003884, 0.001974, 0.002051, 0.003924, 0.002582, 0.001108, 0.001436, -0.005506, 0.001285, -0.004672, -0.003404, -0.00137, -0.0008, 1.1e-05, 0.000768, -0.000272, -0.003344, -0.000624, 0.00222, 0.000985, -0.006622, -0.004898, -0.00337, 0.001113, 0.003647, 0.003653, -0.004933, -0.002348, -0.003874, -0.009341, -0.002114, 0.003627, 3.3e-05, -0.003449, -0.001994, 0.002598, -0.003183, 0.003033, -0.000241, -0.004425, 0.003979, 0.004249, -0.003043, -0.000967, -0.000278, -0.00078, 0.002493, -0.000626, -0.002377, -0.003721, 0.000423, 0.00063, -0.001691, -0.002341, 0.002625, 0.003616, 0.000207, -0.000774, -0.005581, -0.001772, 0.001958, 0.003609, -0.001422, 0.002733, -0.003309, -0.002609, -0.001398, -0.003375, -0.00158, 0.000256, -0.002258, -0.005275, -0.002919, -0.002068, -0.000271, 0.006985, -0.006156]]}, "free_energy": -662.20818474, "key_value_pairs": {"perms_num": 6}, "mtime": 25.194969446433277, "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", [6.72766, 13.50961, 9.05469, 7.62843, 14.27101, 10.95907, 8.80376, 13.30271, 13.64867, 5.80437, 11.10586, 7.60527, 5.37443, 9.18141, 11.05444, 10.30303, 14.39303, 12.50295, 7.2849, 12.18172, 6.47464, 5.82911, 9.02214, 7.42896, 9.36582, 11.57337, 14.77165, 5.47403, 8.03786, 9.24381, 8.59281, 11.03064, 5.31795, 12.33564, 13.73185, 12.50281, 11.43794, 10.9001, 14.77086, 11.08259, 13.33012, 6.69395, 9.50808, 8.48766, 14.71786, 7.2574, 8.00762, 6.39264, 6.70069, 6.34088, 9.17236, 10.56485, 11.73732, 5.35471, 12.90773, 11.96911, 13.64739, 8.61654, 8.99572, 5.35435, 8.93279, 6.71983, 13.4676, 7.51639, 5.83741, 11.03082, 7.78613, 6.38013, 7.45134, 10.53111, 8.37478, 5.35496, 14.42856, 12.06252, 10.96043, 11.74574, 10.00707, 5.31894, 9.56177, 5.1713, 11.03033, 9.66438, 5.7691, 7.45159, 11.04902, 6.77535, 6.39256, 14.7103, 10.91576, 9.05643, 13.47982, 10.16959, 6.47599, 10.51952, 5.09904, 9.17261, 14.04479, 8.43008, 7.60766, 12.50898, 5.752, 9.2445, 13.26151, 6.61914, 11.05473, 12.80194, 6.75738, 7.42955, 8.05795, 12.36485, 11.88546, 6.73681, 10.73507, 10.55557, 7.37511, 11.21146, 11.79035, 7.49631, 12.77646, 9.36335, 8.13505, 13.31824, 10.71507, 6.87001, 11.40228, 9.41107, 9.63386, 13.5101, 10.68111, 8.44356, 12.54598, 8.20919, 9.16919, 12.58973, 12.89289, 7.75842, 10.0331, 12.55664, 6.76868, 10.79058, 8.0402, 6.40985, 9.26832, 10.66975, 10.26675, 13.38798, 12.05386, 7.86744, 11.58886, 7.20119, 7.34823, 8.85811, 11.77542, 8.81094, 10.04758, 13.39175, 6.73956, 9.22829, 8.00597, 9.58591, 11.30705, 13.72572, 9.72387, 12.90651, 8.27353, 10.32306, 13.35395, 9.53816, 6.48823, 8.44196, 9.35855, 8.91654, 10.81003, 6.34306, 11.77386, 12.8977, 12.05363, 8.06303, 7.73498, 11.79487, 11.10264, 10.81421, 13.7252, 11.70892, 12.90432, 9.53827, 10.79861, 12.45844, 7.31633, 9.60629, 8.79024, 13.65835, 7.84807, 8.45489, 7.20064, 7.41342, 7.15543, 9.35377, 10.42324, 11.30175, 6.35221, 12.19277, 11.60714, 12.89179, 8.9247, 9.2372, 6.37827, 12.35885, 12.62568, 10.68102, 9.19926, 7.53592, 12.76991, 8.09365, 6.71467, 10.69016, 10.98909, 9.3398, 13.39134, 11.93118, 12.18919, 8.2738, 8.26212, 7.18092, 8.02936, 10.42276, 8.7508, 6.37896, 13.45883, 11.58951, 10.71551, 11.35357, 10.01924, 6.34394, 9.61144, 6.22035, 10.69041, 12.95921, 10.77286, 11.88481, 10.23613, 7.02728, 11.79607, 11.8323, 8.70879, 12.55675, 12.756, 11.1459, 8.21022, 9.74982, 6.69677, 8.02947, 10.83407, 7.48415, 7.2008, 13.65714, 10.7761, 9.36451, 12.83502, 9.43801, 11.79118, 11.4745, 7.5162, 11.7762, 12.65979, 10.03314, 7.2023, 10.42172, 6.17695, 9.35428, 13.07853, 8.74142, 8.04151, 13.07182, 8.67731, 10.55652, 11.92538, 6.67466, 9.35881, 12.47474, 7.29774, 10.67002, 12.18523, 7.4588, 8.00591, 13.35504, 9.29629, 9.41223]]}, "stress": {"__ndarray__": [[6], "float64", [0.0001086771568998793, 0.00013538457444953376, 0.00012431837876934274, 5.1866940836089875e-06, 1.7788301008767288e-06, 1.2458052215262982e-05]]}, "unique_id": "b8f68990f8419fd979449a7b31af7be7", "user": "mse-gucc"}, "ids": [1], "nextid": 2}