{"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": 20.60262166019238, "energy": -616.41797853, "forces": {"__ndarray__": [[84, 3], "float64", [0.00168, 0.002699, -0.000735, 0.001083, 0.002719, 0.002642, 0.003536, 0.001079, 0.00213, 0.000679, -0.000622, -8.9e-05, 0.001007, 0.001958, 0.000393, -0.002047, 0.00031, 0.000612, 0.000648, -0.000424, 0.001246, 0.002551, -0.000299, -0.000328, -0.000185, -0.004033, -0.001246, -0.001233, -6.4e-05, -0.002525, -0.000326, 0.001494, -0.000969, 0.000691, 0.000346, -0.00213, -0.001645, -0.001902, 0.000368, -0.00059, -0.002808, -0.000867, -0.000937, -0.000266, -0.002135, 0.000461, -0.003457, 1.7e-05, -0.003248, -0.000605, 0.001667, 0.004116, 0.001462, -0.000695, 0.001832, 0.001063, -0.00106, 0.002167, -0.000684, 0.001513, -0.002304, -0.001645, 0.002136, 0.000664, -0.000206, -0.002406, -0.001257, 0.000923, 0.000638, -0.000297, 0.000638, 0.002638, -0.001537, 0.00414, 0.004453, 0.0005, -0.00143, -0.001205, 0.001521, 0.000937, 0.001283, -0.003894, -0.000575, -0.003335, 0.002579, -1e-06, 0.002101, -0.000205, -0.000724, 0.007014, -0.001315, -0.002965, 0.00084, -0.000482, 0.002142, -0.005852, 0.001158, -0.002515, -0.000611, -0.001047, 0.001771, -0.001738, -0.001264, -8.3e-05, -0.001041, 0.00176, -0.000231, 0.003229, -0.002041, 0.003429, 0.000644, 0.002709, 0.002775, -0.000565, -0.000664, 0.001811, -0.0004, -5.9e-05, 0.00504, -0.002417, -0.001304, -0.000878, 0.007267, -0.002632, 0.005034, 0.006468, -0.002005, -0.000686, -0.003436, -0.001123, -0.003506, -0.00178, -0.00094, 0.002653, -0.003578, -0.00287, 0.007902, 0.000468, 0.000167, 0.002606, -0.007929, 0.001579, -0.001659, 0.001244, 0.004089, -0.000341, -0.001377, 0.004642, -0.002669, 0.001673, -0.000383, 0.001017, 0.000278, -0.00349, -0.004512, 0.003468, 0.000903, -0.001589, -0.001242, -0.001209, -0.003537, 0.003581, -0.004474, -0.000168, -0.00199, -0.000525, -0.004572, 0.003437, -0.000946, -0.006361, -0.000514, -0.00202, 0.002129, 0.000336, -0.002219, 8.3e-05, -0.001087, -0.000391, -0.002332, -0.00056, 0.001382, -0.004849, -0.004569, -0.002828, 0.002078, -0.001389, 0.000202, 0.003535, -0.000736, 0.004349, -0.002288, 0.004428, 0.002604, -0.003589, -0.003322, 0.006334, -0.002505, 0.001465, -0.001403, 0.001117, -0.001697, -0.000384, 0.003712, 0.001535, -0.00026, 0.002335, 0.000899, -0.002546, 0.001701, 0.000958, 0.003321, -0.00153, 0.001149, -0.002896, -0.002412, -0.000895, 0.0003, 0.003776, -0.005982, -0.003286, -0.000837, -0.000547, 0.002237, 0.002663, 0.000112, 0.001014, -0.001125, -0.001491, -0.00453, 0.001751, -0.002633, -0.00265, -0.00461, -0.00311, -0.001221, -0.000753, 0.0015, 0.005792, 0.001681, 0.003944, -0.00235, -0.00232, -0.003731, 0.003394, 0.001634, 0.003021, 0.002209, -0.000264, 0.003074, 0.001602, 0.001287, 7.7e-05]]}, "free_energy": -616.64182646, "key_value_pairs": {"perms_num": 1}, "mtime": 25.5719325480466, "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", [7.31965, 13.27902, 12.69667, 5.2211, 10.89342, 10.6249, 5.90453, 11.66598, 12.55546, 6.53021, 13.54293, 9.17952, 7.70345, 14.3943, 10.82129, 7.7086, 13.56153, 7.30331, 6.63015, 9.9841, 13.78882, 5.89442, 8.36148, 12.42086, 9.6795, 14.41073, 7.44383, 10.62647, 14.82211, 9.37433, 7.33674, 6.72005, 12.74966, 11.05424, 13.1993, 6.21044, 7.42657, 5.69601, 10.75258, 12.82561, 13.39931, 7.57769, 9.51442, 5.00442, 10.94341, 10.4154, 5.93437, 12.70891, 13.94225, 11.52058, 7.25019, 14.88803, 11.11812, 9.24695, 10.44904, 5.10001, 9.00974, 13.73928, 8.34888, 7.29077, 14.52291, 8.06062, 10.99041, 12.55242, 5.7917, 8.98495, 13.21504, 6.27275, 11.01634, 14.90101, 8.9191, 9.0568, 7.7849, 12.54957, 12.0127, 6.32787, 10.76642, 10.65152, 6.80379, 11.29974, 12.04433, 7.39302, 12.87214, 9.34766, 8.07495, 13.36655, 10.65285, 6.88641, 11.45457, 9.4381, 9.57951, 13.41069, 10.56196, 8.25935, 12.89467, 7.98774, 9.17232, 12.2671, 12.52092, 7.25817, 9.99786, 12.87991, 7.18845, 10.74549, 8.2997, 6.62817, 9.27786, 10.657, 10.15988, 12.90315, 11.70031, 8.09871, 11.48732, 7.47911, 6.86274, 8.71299, 12.01656, 8.68772, 9.9925, 13.27536, 7.14619, 9.31168, 8.26547, 9.52956, 11.12711, 13.22432, 9.75037, 13.44237, 7.95515, 10.406, 13.73012, 9.34805, 6.93442, 8.59296, 9.51633, 9.07197, 10.79485, 6.77526, 11.53672, 12.50052, 11.73445, 7.82077, 7.42318, 12.04553, 10.93152, 10.677, 13.21469, 11.72828, 12.98427, 9.34247, 10.84758, 12.60726, 7.12013, 9.54392, 8.84784, 13.17336, 8.09077, 8.61227, 7.53265, 7.69421, 7.37777, 9.48858, 10.41131, 11.24565, 6.72546, 11.9101, 11.38646, 12.46761, 9.06775, 9.32305, 6.78514, 12.2842, 12.47964, 10.48319, 9.2057, 7.69386, 12.52711, 8.05988, 6.59971, 10.69749, 10.93157, 9.29217, 13.20239, 12.19263, 12.58689, 7.98263, 8.46824, 7.41744, 8.30593, 10.38513, 8.89511, 6.79734, 13.20632, 11.3831, 10.51147, 11.23624, 10.07812, 6.82655, 9.58464, 6.07544, 10.7153, 12.93039, 10.65882, 11.69461, 10.24941, 6.7459, 11.96372, 11.89088, 8.58637, 12.40273, 13.12355, 11.27716, 7.95385, 9.78113, 6.97278, 8.28044, 10.76066, 7.76502, 7.59786, 13.83307, 10.7949, 9.30264, 12.94742, 9.27314, 11.72022, 11.57063, 7.42552, 11.73961, 12.43902, 10.04337, 7.47248, 10.41711, 6.14428, 9.36356, 13.01851, 8.75741, 8.03578, 13.53914, 8.41314, 10.63747, 11.94745, 6.64967, 9.33229, 12.58595, 7.11318, 10.66896, 11.96389, 7.71094, 8.26061, 13.86061, 9.18293, 9.28502]]}, "stress": {"__ndarray__": [[6], "float64", [9.694311974321878e-05, 9.919630453766263e-05, 9.159414642233681e-05, -2.618937229220615e-05, -1.1964972994318206e-05, 7.271358131653995e-06]]}, "unique_id": "d910b5b0081c66e174cd4761e7597a8a", "user": "mse-gucc"}, "ids": [1], "nextid": 2}