from QuantumATK import Triclinic from QuantumATK import Angstrom, Degrees from QuantumATK import Oxygen, Silicon from QuantumATK import BulkConfiguration # Set up lattice lattice = Triclinic(12.916*Angstrom, 12.916*Angstrom, 26.543*Angstrom, 90.0*Degrees, 90.0*Degrees, 120.0*Degrees) # Define elements elements = [Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon] # Define coordinates fractional_coordinates = [[ 0.4275, 0.2138, 0.1064], [ 0.7862, 0.2137, 0.1064], [ 0.7863, 0.5725, 0.1064], [ 0.5725, 0.7862, 0.8936], [ 0.2138, 0.7863, 0.8936], [ 0.2137, 0.4275, 0.8936], [ 0.8806, 0.7613, 0.2932], [ 0.2387, 0.1193, 0.2932], [ 0.8807, 0.1194, 0.2932], [ 0.1194, 0.2387, 0.7068], [ 0.7613, 0.8807, 0.7068], [ 0.1193, 0.8806, 0.7068], [ 0.2367, 0.1183, 0.5068], [ 0.8817, 0.1184, 0.5068], [ 0.8816, 0.7633, 0.5068], [ 0.7633, 0.8817, 0.4932], [ 0.1183, 0.8816, 0.4932], [ 0.1184, 0.2367, 0.4932], [ 0.6654, 0.976 , 0.6504], [ 0.024 , 0.6894, 0.6504], [ 0.3106, 0.3346, 0.6504], [ 0.024 , 0.3346, 0.6504], [ 0.3106, 0.976 , 0.6504], [ 0.6654, 0.6894, 0.6504], [ 0.3346, 0.024 , 0.3496], [ 0.976 , 0.3106, 0.3496], [ 0.6894, 0.6654, 0.3496], [ 0.976 , 0.6654, 0.3496], [ 0.6894, 0.024 , 0.3496], [ 0.3346, 0.3106, 0.3496], [ 0.3347, 0.3108, 0.4507], [ 0.6892, 0.0239, 0.4507], [ 0.9761, 0.6653, 0.4507], [ 0.6892, 0.6653, 0.4507], [ 0.9761, 0.3108, 0.4507], [ 0.3347, 0.0239, 0.4507], [ 0.6653, 0.6892, 0.5493], [ 0.3108, 0.9761, 0.5493], [ 0.0239, 0.3347, 0.5493], [ 0.3108, 0.3347, 0.5493], [ 0.0239, 0.6892, 0.5493], [ 0.6653, 0.9761, 0.5493], [ 0.3569, 0.3568, 0.8503], [ 0.6432, 0.0001, 0.8503], [ 0. , 0.6431, 0.8503], [ 0.6432, 0.6431, 0.8503], [-0. , 0.3568, 0.8503], [ 0.3569, 0.0001, 0.8503], [ 0.6431, 0.6432, 0.1497], [ 0.3568, -0. , 0.1497], [ 0.0001, 0.3569, 0.1497], [ 0.3568, 0.3569, 0.1497], [ 0.0001, 0.6432, 0.1497], [ 0.6431, -0. , 0.1497], [ 0.4449, 0.2224, 0.4001], [ 0.7776, 0.2225, 0.4001], [ 0.7775, 0.5551, 0.4001], [ 0.5551, 0.7776, 0.5999], [ 0.2224, 0.7775, 0.5999], [ 0.2225, 0.4449, 0.5999], [ 0.3339, 0.3104, 0.0495], [ 0.6896, 0.0235, 0.0495], [ 0.9765, 0.6661, 0.0495], [ 0.6896, 0.6661, 0.0495], [ 0.9765, 0.3104, 0.0495], [ 0.3339, 0.0235, 0.0495], [ 0.6661, 0.6896, 0.9505], [ 0.3104, 0.9765, 0.9505], [ 0.0235, 0.3339, 0.9505], [ 0.3104, 0.3339, 0.9505], [ 0.0235, 0.6896, 0.9505], [ 0.6661, 0.9765, 0.9505], [ 0.4528, 0.5472, 0.2066], [ 0.4528, 0.9056, 0.2066], [ 0.0944, 0.5472, 0.2066], [ 0.5472, 0.4528, 0.7934], [ 0.5472, 0.0944, 0.7934], [ 0.9056, 0.4528, 0.7934], [ 0.5394, 0.0788, 0.4001], [ 0.9212, 0.4606, 0.4001], [ 0.5394, 0.4606, 0.4001], [ 0.4606, 0.9212, 0.5999], [ 0.0788, 0.5394, 0.5999], [ 0.4606, 0.5394, 0.5999], [ 0.3331, 0.3095, 0.7503], [ 0.6905, 0.0236, 0.7503], [ 0.9764, 0.6669, 0.7503], [ 0.6905, 0.6669, 0.7503], [ 0.9764, 0.3095, 0.7503], [ 0.3331, 0.0236, 0.7503], [ 0.6669, 0.6905, 0.2497], [ 0.3095, 0.9764, 0.2497], [ 0.0236, 0.3331, 0.2497], [ 0.3095, 0.3331, 0.2497], [ 0.0236, 0.6905, 0.2497], [ 0.6669, 0.9764, 0.2497], [ 0.8803, 0.7607, 0.6931], [ 0.2393, 0.1196, 0.6931], [ 0.8804, 0.1197, 0.6931], [ 0.1197, 0.2393, 0.3069], [ 0.7607, 0.8804, 0.3069], [ 0.1196, 0.8803, 0.3069], [ 0.4279, 0.214 , 0.8071], [ 0.786 , 0.2139, 0.8071], [ 0.7861, 0.5721, 0.8071], [ 0.5721, 0.786 , 0.1929], [ 0.214 , 0.7861, 0.1929], [ 0.2139, 0.4279, 0.1929], [ 0.9052, 0.4526, 0.093 ], [ 0.5474, 0.4526, 0.093 ], [ 0.5474, 0.0948, 0.093 ], [ 0.0948, 0.5474, 0.907 ], [ 0.4526, 0.5474, 0.907 ], [ 0.4526, 0.9052, 0.907 ], [ 0.1182, 0.2364, 0.0068], [ 0.7636, 0.8818, 0.0068], [ 0.1182, 0.8818, 0.0068], [ 0.8818, 0.7636, 0.9932], [ 0.2364, 0.1182, 0.9932], [ 0.8818, 0.1182, 0.9932], [ 0.416 , 0.3334, 0.0997], [ 0.6666, 0.0826, 0.0997], [ 0.9174, 0.584 , 0.0997], [ 0.6666, 0.584 , 0.0997], [ 0.9174, 0.3334, 0.0997], [ 0.416 , 0.0826, 0.0997], [ 0.584 , 0.6666, 0.9003], [ 0.3334, 0.9174, 0.9003], [ 0.0826, 0.416 , 0.9003], [ 0.3334, 0.416 , 0.9003], [ 0.0826, 0.6666, 0.9003], [ 0.584 , 0.9174, 0.9003], [ 0.416 , 0.3333, 0.8003], [ 0.6667, 0.0827, 0.8003], [ 0.9173, 0.584 , 0.8003], [ 0.6667, 0.584 , 0.8003], [ 0.9173, 0.3333, 0.8003], [ 0.416 , 0.0827, 0.8003], [ 0.584 , 0.6667, 0.1997], [ 0.3333, 0.9173, 0.1997], [ 0.0827, 0.416 , 0.1997], [ 0.3333, 0.416 , 0.1997], [ 0.0827, 0.6667, 0.1997], [ 0.584 , 0.9173, 0.1997], [ 0.4152, 0.3314, 0.4001], [ 0.6686, 0.0838, 0.4001], [ 0.9162, 0.5848, 0.4001], [ 0.6686, 0.5848, 0.4001], [ 0.9162, 0.3314, 0.4001], [ 0.4152, 0.0838, 0.4001], [ 0.5848, 0.6686, 0.5999], [ 0.3314, 0.9162, 0.5999], [ 0.0838, 0.4152, 0.5999], [ 0.3314, 0.4152, 0.5999], [ 0.0838, 0.6686, 0.5999], [ 0.5848, 0.9162, 0.5999], [ 0.25 , 0.25 , 0. ], [ 0.75 , 0. , 0. ], [ 0. , 0.75 , 0. ], [ 0.75 , 0.75 , 0. ], [-0. , 0.25 , 0. ], [ 0.25 , 0. , 0. ], [ 0.2508, 0.2508, 0.7001], [ 0.7492, -0. , 0.7001], [-0. , 0.7492, 0.7001], [ 0.7492, 0.7492, 0.7001], [-0. , 0.2508, 0.7001], [ 0.2508, -0. , 0.7001], [ 0.7492, 0.7492, 0.2999], [ 0.2508, -0. , 0.2999], [-0. , 0.2508, 0.2999], [ 0.2508, 0.2508, 0.2999], [-0. , 0.7492, 0.2999], [ 0.7492, -0. , 0.2999], [ 0.2502, 0.2502, 0.5 ], [ 0.7498, -0. , 0.5 ], [ 0. , 0.7498, 0.5 ], [ 0.7498, 0.7498, 0.5 ], [-0. , 0.2502, 0.5 ], [ 0.2502, -0. , 0.5 ]] # Set up configuration zeolite_LIT = BulkConfiguration( bravais_lattice=lattice, elements=elements, fractional_coordinates=fractional_coordinates )