{"1": { "calculator": "gpaw", "calculator_parameters": {}, "cell": {"array": {"__ndarray__": [[3, 3], "float64", [7.790941, -0.0, 0.428742, 0.0, 11.407025, -0.0, -2.241081, 0.0, 5.306732]]}, "__ase_objtype__": "cell"}, "ctime": 24.37886970864554, "dipole": {"__ndarray__": [[3], "float64", [1.02815071, -18.52981215, -4.25808389]]}, "energy": -2190.91080443, "initial_charges": {"__ndarray__": [[20], "float64", [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]]}, "mtime": 24.37886970864554, "numbers": {"__ndarray__": [[20], "int64", [47, 47, 47, 47, 83, 83, 83, 83, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[20, 3], "float64", [0.0, 4.1411, -0.0, 0.0, 7.2659, -0.0, 3.8955, 9.8446, 0.2144, 3.8955, 1.5624, 0.2144, 4.8976, 0.0, 3.9922, 0.6523, 0.0, 1.7432, 1.0021, 5.7035, 3.7779, 4.5477, 5.7035, 1.9576, 0.0653, 0.0, 4.1564, 5.4846, 0.0, 1.579, 3.9608, 5.7035, 4.3708, 1.5891, 5.7035, 1.3647, 3.2601, 2.1706, 3.7773, 3.2601, 9.2364, 3.7773, 2.2897, 9.2364, 1.9582, 2.2897, 2.1706, 1.9582, -0.6354, 7.8742, 3.5629, -0.6354, 3.5329, 3.5629, 6.1852, 3.5329, 2.1726, 6.1852, 7.8742, 2.1726]]}, "unique_id": "e938a73fecc5591717b4750c2bf44bd1", "user": "cmr"}, "ids": [1], "nextid": 2}