{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [16.136224345, -0.29570729, 0.362778379, -0.295863279, 16.321301704, -0.800295848, 0.361443286, -0.798606275, 15.995425741]]}, "ctime": 20.602625249815915, "energy": -616.66091137, "forces": {"__ndarray__": [[84, 3], "float64", [-0.056267, 0.131659, 0.053098, 0.194832, -0.047217, -0.086914, 0.014139, 0.014547, 0.043888, 0.114987, 0.232232, -0.288913, 0.166863, -0.185523, -0.053803, 0.1112, -0.180435, 0.033608, 0.037539, -0.12864, -0.050161, 0.068534, -0.095142, -0.054108, -0.030398, -0.053801, 0.150466, -0.025608, 0.037397, 0.054576, 0.145355, -0.022735, -0.292112, -0.171728, 0.04299, 0.029797, 0.14458, 0.003898, 0.03997, 0.081632, -0.069671, -0.063365, -0.185325, 0.058791, -0.024612, 0.013059, -0.151026, 0.108455, -0.131045, -0.048711, 0.081885, -0.260566, -0.163972, -0.066393, 0.028795, 0.217061, -0.044152, 0.013911, -0.119878, 0.182864, 0.063297, 0.210263, -0.095464, -0.00614, 0.233479, -0.231477, -0.039037, 0.05478, 0.09209, -0.137594, -0.097926, 0.025614, 0.128115, 0.10041, 0.079631, 0.02609, 0.000283, -0.017314, 0.0388, -0.031934, 0.04838, -0.20438, 0.103119, -0.127127, -0.059896, 0.185332, 0.035271, 0.06091, 0.135944, 0.14002, 0.052938, -0.019367, -0.065149, -0.060842, 0.046906, -0.07738, 0.00279, -0.06516, 0.157524, -0.01976, -0.101697, 0.09833, 0.152099, -0.185822, 0.036517, -0.011966, 0.168075, 0.138579, 0.195593, 0.080133, 0.012271, 0.03193, -0.162998, 0.141141, -0.036191, 0.085193, -0.031469, 0.228735, 0.104806, -0.064222, -0.142073, 0.102707, 0.061051, -0.100259, -0.173034, 0.051022, 0.119103, 0.04267, 0.027817, -0.163416, 0.080919, 0.049812, -0.155974, -0.132289, -0.16786, 0.052441, 0.020958, 0.005631, -0.122255, -0.052646, 0.184946, -0.084823, -0.268601, 0.072172, 0.043518, 0.092838, 0.075186, 0.037902, 0.256531, -0.019786, 0.11837, -0.052386, 0.052845, -0.130522, -0.201947, 0.08688, -0.220376, -0.087579, 0.063544, -0.211099, 0.030234, -0.166862, -0.020785, -0.066632, -0.110394, -0.223183, 0.17181, 0.138922, 0.113463, -0.009508, -0.051372, -0.05136, -0.122618, -0.028387, -0.017101, -0.136315, 0.150033, 0.092002, 0.089852, 0.057416, -0.013026, 0.060372, 0.137026, -0.111567, -0.060502, -0.125708, -0.081541, -0.062573, -0.004134, -0.079553, -0.196649, -0.043196, -0.048444, -0.065806, -0.104743, 0.237703, 0.003472, -0.011397, 0.125175, 0.147148, -0.132987, 0.134544, -0.179093, -0.216478, 0.0114, 0.108539, 0.07756, 0.151145, 0.006814, 0.109039, 0.130495, 0.085179, 0.138946, 0.006866, 0.005334, -0.094087, 0.084255, 0.03514, -0.148702, 0.134698, -0.00285, -0.030414, 0.043494, 0.100751, -0.096266, -0.119434, 0.066095, -0.141689, -0.128584, -0.228707, -0.102738, 0.060877, 0.049248, 0.086519, -0.156086, 0.098731, -0.063196, -0.056152, 0.023882, 0.183145, -0.027767, 0.049007, 0.000404, -0.135241, 0.206149, -0.025555, 0.065123, -0.090837, 0.07576, 0.158064, -0.059449, -0.049566]]}, "free_energy": -616.86273792, "key_value_pairs": {"perms_num": 1}, "mtime": 25.336416073201605, "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", [5.45644, 10.67488, 10.31901, 3.21354, 8.37151, 8.21277, 3.92581, 9.13825, 10.11909, 4.51024, 10.9476, 6.83659, 5.61658, 11.88388, 8.41373, 5.78174, 11.1244, 4.94962, 4.62598, 7.45733, 11.34656, 3.94863, 5.82774, 9.99396, 7.84908, 11.79075, 4.92547, 8.46571, 12.55033, 6.9297, 5.27257, 4.13262, 10.09918, 10.60946, 11.91986, 6.87624, 7.2575, 5.94157, 12.35224, 11.08245, 11.25692, 8.91747, 7.19733, 4.10086, 11.24067, 9.34965, 6.89502, 12.30496, 10.90735, 10.70174, 5.08638, 12.66249, 9.57824, 8.797, 10.77569, 5.43239, 11.47477, 12.87911, 8.79613, 6.74494, 12.28331, 6.61623, 10.42647, 10.22968, 3.75961, 10.21751, 12.60376, 5.402, 8.5962, 12.95642, 6.57953, 6.82704, 5.81668, 9.98432, 9.53944, 4.32656, 8.2294, 8.21342, 4.81717, 8.76725, 9.59753, 5.42025, 10.33122, 6.94478, 6.08196, 10.89049, 8.24121, 4.92401, 8.91615, 7.01556, 7.59649, 11.01608, 8.13934, 6.30454, 10.41116, 5.61435, 7.18976, 9.58155, 9.87971, 5.28027, 7.46192, 10.45241, 5.25034, 8.23128, 5.85903, 4.65904, 6.74358, 8.20944, 8.17018, 10.25628, 9.14155, 6.17062, 9.00376, 5.06754, 4.90993, 6.18637, 9.5855, 6.699, 7.38949, 10.88006, 5.24257, 6.8054, 5.8167, 7.55525, 8.42629, 10.55487, 7.8433, 10.93228, 5.62422, 8.45465, 11.44835, 6.99969, 5.01542, 6.10868, 7.0651, 7.15949, 8.31858, 4.39529, 9.51728, 9.88635, 9.22499, 5.90338, 4.91608, 9.63764, 8.89476, 8.01651, 10.62603, 10.03512, 10.99658, 7.04458, 8.866, 9.94194, 5.14396, 7.53103, 6.20213, 11.31569, 6.26441, 6.12616, 5.102, 5.88605, 4.9338, 7.07745, 8.54047, 8.80538, 4.47391, 9.86719, 8.70858, 9.91333, 7.21092, 6.87417, 4.37869, 10.61392, 10.39913, 8.39695, 7.257, 4.90674, 10.4842, 6.40055, 4.48379, 8.26974, 9.05071, 6.70284, 11.25876, 10.24926, 10.11706, 5.77928, 6.65877, 4.95799, 5.86197, 8.59927, 6.47571, 4.43741, 11.6786, 9.16578, 8.48799, 9.39929, 7.6437, 4.47382, 7.79697, 4.14012, 8.30615, 11.09879, 8.20791, 9.54062, 8.34474, 4.51495, 9.521, 10.23987, 5.88826, 10.62709, 10.90316, 8.79174, 6.03576, 8.00719, 4.55598, 5.89776, 8.98697, 5.33007, 5.17529, 11.89371, 8.44261, 7.11019, 11.37671, 6.74499, 9.80877, 9.83482, 4.68267, 9.71256, 10.53325, 7.66442, 5.33209, 8.58329, 4.08632, 7.11292, 10.98392, 6.48269, 6.01114, 11.65878, 5.95408, 8.45466, 9.9426, 4.58943, 7.19391, 10.53665, 4.93619, 8.37289, 10.18814, 5.35968, 5.96602, 11.92575, 6.83783, 7.12969]]}, "stress": {"__ndarray__": [[6], "float64", [0.0009517427605694346, 0.0005375250074301921, -0.0001645199390491568, -0.0007378025522615341, -0.00016835222565244915, -0.00024258873519570462]]}, "unique_id": "8d0e02c68ef7cc5c90b58249c5b1a3a4", "user": "mse-gucc"}, "ids": [1], "nextid": 2}