{"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": 20.636174491829298, "energy": -596.031432, "forces": {"__ndarray__": [[78, 3], "float64", [-0.000597, 0.002421, 0.003209, -0.003102, -0.001028, 4.1e-05, 0.001185, 0.004556, -1.7e-05, 0.007985, -0.000894, 0.000571, 0.004855, -0.006417, 0.002447, 0.003521, -0.004277, -0.003863, 0.002481, -0.002575, -0.001241, 0.002128, 6.2e-05, 0.00036, 0.001419, -0.001313, -6.4e-05, -0.002128, -6.2e-05, -0.00036, -0.001419, 0.001313, 6.4e-05, -0.002481, 0.002575, 0.001241, -0.004855, 0.006417, -0.002447, -0.003521, 0.004277, 0.003863, -0.007985, 0.000894, -0.000571, -0.001185, -0.004556, 1.7e-05, 0.000597, -0.002421, -0.003209, 0.003102, 0.001028, -4.1e-05, -0.003194, -0.001606, -0.002367, 8e-06, 0.006325, 0.001885, -0.002029, 0.001315, 0.000463, -0.000991, 0.001198, 0.005433, -0.000982, 0.002173, -0.000587, -0.001716, 0.001186, 0.002471, -0.003658, -0.002532, 0.00661, 0.001746, 0.002343, -0.000579, -0.00093, -0.000765, 0.002435, -0.003678, -0.000807, -0.004428, 0.001907, 0.004005, 0.001381, -0.002463, -0.000625, -0.001835, 0.004344, -0.000277, -0.001649, -0.002763, -0.006188, -0.001423, 0.002815, -0.001308, 0.006413, -0.003736, 0.00532, -0.001017, -0.005172, 0.006014, 0.000893, 0.00591, -0.000205, 0.001245, 0.00055, -0.003788, -0.003361, -0.000425, -8.4e-05, 0.002426, -0.00114, -0.001661, 0.001693, -6.6e-05, 0.00056, 0.000665, -0.003076, 0.000523, 0.000719, -0.004172, 0.00025, -0.00089, -0.001464, 0.00371, -0.0015, -0.002067, -0.000699, -0.003212, -0.002736, 0.006896, 0.003285, 0.002281, 0.001399, 0.001211, -0.00039, 0.000394, 9e-06, -0.006784, 0.002518, 0.001611, -0.002281, -0.001399, -0.001211, 0.00039, -0.000394, -9e-06, 0.001464, -0.00371, 0.0015, 0.006784, -0.002518, -0.001611, 0.002736, -0.006896, -0.003285, 0.002067, 0.000699, 0.003212, 6.6e-05, -0.00056, -0.000665, 0.004172, -0.00025, 0.00089, 0.003076, -0.000523, -0.000719, -0.00591, 0.000205, -0.001245, 0.00114, 0.001661, -0.001693, 0.003736, -0.00532, 0.001017, 0.000425, 8.4e-05, -0.002426, 0.005172, -0.006014, -0.000893, -0.00055, 0.003788, 0.003361, 0.002763, 0.006188, 0.001423, -0.002815, 0.001308, -0.006413, -0.004344, 0.000277, 0.001649, 0.00093, 0.000765, -0.002435, 0.002463, 0.000625, 0.001835, -0.001907, -0.004005, -0.001381, -0.001746, -0.002343, 0.000579, 0.003678, 0.000807, 0.004428, 0.003658, 0.002532, -0.00661, 0.002029, -0.001315, -0.000463, 0.001716, -0.001186, -0.002471, 0.000982, -0.002173, 0.000587, 0.000991, -0.001198, -0.005433, 0.003194, 0.001606, 0.002367, -8e-06, -0.006325, -0.001885]]}, "free_energy": -596.0333053, "key_value_pairs": {"perms_num": 2}, "mtime": 25.582294195817152, "numbers": {"__ndarray__": [[78], "int32", [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__": [[78, 3], "float64", [7.06994, 13.1921, 12.45099, 5.23837, 11.20293, 10.80833, 6.65292, 13.62543, 9.3444, 7.88236, 13.75939, 7.42129, 8.94082, 13.15808, 13.76481, 5.14346, 8.92053, 10.70784, 10.39056, 14.30723, 12.40332, 7.17678, 11.83849, 6.37618, 6.17075, 8.40305, 12.69644, 12.82322, 8.16151, 13.62382, 13.82925, 11.59695, 7.30356, 9.60944, 5.69277, 7.59668, 11.05918, 6.84192, 6.23519, 14.85654, 11.07947, 9.29216, 12.11764, 6.24061, 12.57871, 13.34708, 6.37457, 10.6556, 12.93006, 6.8079, 7.54901, 14.76163, 8.79707, 9.19167, 7.80968, 12.51209, 11.98495, 6.26445, 10.81949, 10.64361, 7.16881, 11.15503, 11.81497, 7.43305, 12.83968, 9.37578, 8.25301, 13.03093, 10.62989, 6.81463, 11.4548, 9.38823, 9.55245, 13.40151, 10.62643, 8.24984, 12.89275, 7.99207, 9.14771, 12.54517, 12.87412, 7.55657, 10.05128, 12.49154, 7.07968, 10.76895, 8.2543, 6.20267, 9.21342, 10.64358, 10.22987, 13.29552, 11.98632, 7.84963, 11.56849, 7.21134, 6.93326, 8.75968, 11.97912, 8.78382, 10.05857, 13.2474, 7.07966, 9.32791, 8.26276, 9.58613, 11.17246, 13.29967, 9.73037, 13.02184, 8.20553, 10.30326, 13.39853, 9.39622, 6.81484, 8.61712, 9.40835, 9.00575, 10.73982, 6.704, 11.54916, 12.57876, 11.82791, 8.01502, 7.7206, 11.80627, 10.96535, 10.68769, 13.26276, 11.71106, 12.94863, 9.40079, 10.74994, 12.26641, 7.47781, 9.64674, 8.85791, 13.25166, 8.0931, 8.59168, 7.47756, 7.71262, 7.46326, 9.3942, 10.35326, 11.14209, 6.74834, 11.9069, 11.40832, 12.52244, 9.03465, 9.31231, 6.73724, 12.28738, 12.53674, 10.6058, 9.25006, 7.73359, 12.52219, 8.28894, 7.05137, 10.59921, 10.99425, 9.26018, 13.296, 11.98498, 12.2794, 8.19373, 8.45084, 7.42124, 8.17209, 10.41387, 8.82754, 6.70033, 13.18516, 11.38288, 10.59165, 11.21618, 9.94143, 6.7526, 9.69674, 6.60147, 10.60378, 12.92034, 10.67209, 11.73724, 10.26963, 6.97816, 11.79447, 12.15037, 8.43151, 12.78866, 13.06674, 11.24032, 8.02088, 9.77013, 6.70448, 8.01368, 10.85229, 7.45483, 7.12588, 13.79733, 10.78658, 9.35642, 12.92032, 9.23105, 11.7457, 11.75016, 7.10725, 12.00793, 12.44343, 9.94872, 7.50846, 10.44755, 6.59849, 9.37357, 12.83119, 8.84497, 8.18503, 13.18537, 8.5452, 10.61177, 11.74699, 6.96907, 9.37011, 12.56695, 7.16032, 10.62422, 12.19032, 7.48791, 8.01505, 13.73555, 9.18051, 9.35639]]}, "stress": {"__ndarray__": [[6], "float64", [5.1517416325040416e-05, 7.035429086695609e-05, 0.00010468259105931401, -1.3787493659076117e-05, -1.4817342664846856e-05, -1.0866467388162751e-05]]}, "unique_id": "527f5f62c80c9894541ab70df5f97eff", "user": "mse-gucc"}, "ids": [1], "nextid": 2}