Fischer_ECR-40_2019_SupplementaryFiles.zip

This is a set of input and output files related to the study "Proton acidity and proton mobility in ECR‐40, a silicoaluminophosphate that violates Löwenstein’s rule" published in <i>Chemistry - A European Journal</i>.<br><br>The following files are contained in this dataset:<br>ECR-40_calcined_exp.cif: CIF file containing experimental crystal structure data of calcined ECR-40CASTEP_opti.param: Sample input .param file of CASTEP optimisationCASTEP_opti.cell: Sample input .cell file of CASTEP optimisationCP2K_AIMD.inp: Sample input file of CP2K AIMD simulationECR-40_empty_ortho.cif: Sample CIF file read by CP2K inputCIFs_CASTEP_opti: Results of CASTEP optimisations (CIF format)CIFs_CP2K_AIMD_avpos: Average structures from AIMD simulations (CIF format)CIFs_CP2K_AIMD_last: Last frames from AIMD simulations (CIF format)