{"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": 20.636161193151946, "energy": -610.73036374, "forces": {"__ndarray__": [[84, 3], "float64", [-0.000966, 0.008396, 0.002787, 0.005354, -0.004138, -0.005064, 0.008508, -0.003979, 0.002905, -0.000324, -0.006373, 0.001338, -0.003258, 0.003602, -0.001481, 0.004095, 0.003576, 0.000853, 0.00356, -0.00043, -0.00655, 0.002886, 0.001652, 0.011385, -0.00227, -0.001178, -0.006904, -0.001596, -0.003043, 0.005524, 0.002526, -0.007717, 0.003968, -0.000879, 0.008483, 0.0041, 0.000879, -0.008483, -0.0041, 0.001596, 0.003043, -0.005524, -0.002526, 0.007717, -0.003968, 0.00227, 0.001178, 0.006904, -0.00356, 0.00043, 0.00655, -0.002886, -0.001652, -0.011385, -0.004095, -0.003576, -0.000853, 0.003258, -0.003602, 0.001481, 0.000324, 0.006373, -0.001338, -0.008508, 0.003979, -0.002905, 0.000966, -0.008396, -0.002787, -0.005354, 0.004138, 0.005064, 0.004016, 0.008171, 0.001152, 0.003238, 0.007628, -0.000841, 0.001958, -0.001994, -0.000762, -0.003712, -0.001921, -0.007154, -0.004165, -0.001901, -0.002537, -0.013286, 0.002026, -0.013486, -0.005584, -0.004341, -0.006586, -0.003654, 0.001947, 0.001743, 0.000122, 0.006492, 0.003033, -0.001156, -0.002605, -0.001608, 0.007277, -0.000172, -0.005169, 0.00432, 0.005626, 0.002112, -0.001289, 0.017423, -0.000441, 0.007964, 4.5e-05, -0.000187, 0.007349, -0.001209, 0.002675, 0.002268, 0.006171, -0.003598, -0.000421, 0.000766, 8.9e-05, -0.000129, 0.005057, -0.004105, 0.002454, -0.002127, 0.004901, 0.000398, -0.000881, -0.000754, -0.004877, -0.002913, 0.000412, 0.004618, -0.002782, -0.005464, -0.00309, -0.003702, 0.010655, 0.009012, 0.000195, -0.002054, -0.004144, -0.00678, 0.003142, 0.003689, 0.00016, 0.00294, -0.010579, 0.000587, -0.003976, -0.00834, 0.005276, 0.018245, -0.000485, 0.007539, -7.4e-05, 0.003279, 0.007984, -0.005409, 0.00834, -0.005276, -0.018245, 0.000485, -0.007539, 7.4e-05, 0.004144, 0.00678, -0.003142, -0.003279, -0.007984, 0.005409, 0.010579, -0.000587, 0.003976, -0.003689, -0.00016, -0.00294, -0.004618, 0.002782, 0.005464, -0.009012, -0.000195, 0.002054, 0.00309, 0.003702, -0.010655, 0.000129, -0.005057, 0.004105, 0.004877, 0.002913, -0.000412, -0.002268, -0.006171, 0.003598, -0.000398, 0.000881, 0.000754, 0.000421, -0.000766, -8.9e-05, -0.002454, 0.002127, -0.004901, -0.007964, -4.5e-05, 0.000187, -0.007349, 0.001209, -0.002675, 0.001289, -0.017423, 0.000441, -0.000122, -0.006492, -0.003033, -0.00432, -0.005626, -0.002112, -0.007277, 0.000172, 0.005169, 0.003654, -0.001947, -0.001743, 0.001156, 0.002605, 0.001608, 0.005584, 0.004341, 0.006586, -0.001958, 0.001994, 0.000762, 0.013286, -0.002026, 0.013486, 0.004165, 0.001901, 0.002537, 0.003712, 0.001921, 0.007154, -0.004016, -0.008171, -0.001152, -0.003238, -0.007628, 0.000841]]}, "free_energy": -611.06163395, "key_value_pairs": {"perms_num": 6}, "mtime": 25.07903679973858, "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", [7.48364, 13.33491, 12.56009, 5.15346, 10.9075, 10.69985, 6.0466, 11.65357, 12.67243, 9.4781, 14.85652, 10.86663, 7.58207, 13.49962, 7.57122, 5.86343, 11.0121, 7.45542, 8.30633, 9.98891, 14.66495, 9.62236, 14.35, 7.46597, 12.19699, 13.75341, 12.424, 11.22433, 10.79366, 14.676, 11.20301, 13.145, 6.32918, 7.16919, 8.04339, 6.3062, 12.83081, 11.95661, 13.6938, 8.77567, 9.20634, 5.324, 8.79699, 6.855, 13.67082, 7.80301, 6.24659, 7.576, 11.69367, 10.01109, 5.33505, 10.37764, 5.65, 12.53403, 14.13657, 8.9879, 12.54458, 12.41793, 6.50038, 12.42878, 10.5219, 5.14348, 9.13337, 13.9534, 8.34643, 7.32757, 12.51636, 6.66509, 7.43991, 14.84654, 9.0925, 9.30015, 7.89057, 12.5034, 11.95077, 6.2558, 10.81498, 10.6469, 6.88052, 11.31108, 12.03547, 7.75293, 12.47611, 9.43257, 8.25044, 13.02953, 10.58664, 6.83296, 11.42668, 9.40318, 9.58488, 13.76862, 10.64227, 8.27578, 12.76712, 8.03031, 9.29196, 12.21025, 12.47403, 7.53412, 10.07036, 12.61848, 6.80297, 10.76457, 8.00405, 6.73832, 9.39004, 10.55208, 10.23489, 13.00699, 11.82257, 8.04432, 11.41859, 7.40261, 7.39694, 8.9919, 11.74789, 8.66751, 10.01646, 13.6095, 7.03926, 9.27911, 8.08807, 9.61302, 11.18074, 13.32425, 9.71871, 13.36985, 7.96447, 10.32018, 13.52298, 9.35005, 7.04036, 8.70505, 9.35686, 9.05739, 10.69888, 6.81905, 11.71481, 12.84356, 12.01631, 8.17212, 7.81455, 11.79284, 11.03716, 10.7682, 13.5838, 11.54007, 12.85591, 9.42818, 10.80455, 12.51967, 7.15178, 9.63044, 8.84186, 13.3084, 7.82218, 8.41724, 7.11388, 7.81934, 7.51557, 9.37168, 10.36956, 11.15814, 6.6916, 12.17782, 11.58276, 12.88612, 8.96284, 9.2318, 6.4162, 12.18066, 12.48443, 10.62832, 9.19545, 7.48033, 12.84822, 8.45993, 7.14409, 10.57182, 10.94261, 9.30112, 13.18095, 11.82788, 12.18545, 8.20716, 8.28519, 7.15644, 7.98369, 10.38698, 8.81926, 6.67575, 12.95964, 11.29495, 10.64314, 11.33249, 9.98354, 6.3905, 9.67982, 6.47702, 10.64995, 12.96074, 10.72089, 11.91193, 10.28129, 6.63015, 12.03553, 11.95568, 8.58141, 12.59739, 12.60306, 11.0081, 8.25211, 9.76511, 6.99301, 8.17743, 10.70804, 7.78975, 7.52597, 13.26168, 10.60996, 9.44792, 13.19703, 9.23543, 11.99595, 11.72422, 7.23288, 11.96969, 12.46588, 9.92964, 7.38152, 10.41512, 6.23138, 9.35773, 13.11948, 8.68892, 7.96453, 13.16704, 8.57332, 10.59682, 11.74956, 6.97047, 9.41336, 12.24707, 7.52389, 10.56743, 12.10943, 7.4966, 8.04923, 13.7442, 9.18502, 9.3531]]}, "stress": {"__ndarray__": [[6], "float64", [0.0001231449750536767, 8.721884852509265e-05, 0.00010354663639840326, 5.7047393410572985e-06, -1.6078127508275274e-05, 3.0265077751407918e-05]]}, "unique_id": "761ffb2f65f910f04ac315bd7cbd2c0d", "user": "mse-gucc"}, "ids": [1], "nextid": 2}