The crystallographic files (CIF) for the compounds reported in this work can be found as depositions in the Cambridge Crystallographic Data Centre (CCDC) based on the following deposition numbers: 2211086 (CsPbI1.46Br1.54), 2211087 (CsPbI1.73Br1.27) and 2211088 (Rb0.22Cs0.78PbI1.65Br1.35)....
These data can be obtained free of charge from The Cambridge Crystallographic Data Centre via www.ccdc.cam.ac.uk/data_request/cif. The additional data that substantiate the study’s findings and contribute to the assessment of the paper’s conclusions can be accessed within the Article and its...
All data are available in the paper or its Supplementary Information. The crystallographic files (CIF) for the compounds reported in this work can be found as depositions in the Cambridge Crystallographic Data Centre (CCDC) based on the following deposition numbers:2211086(CsPbI1.46Br1.54),2211087(...
Converting a crystal structure to its SLICES string and converting this SLICES string back to its original crystal structure. Suppose we wish to convert the crystal structure of NdSiRu (mp-5239,https://next-gen.materialsproject.org/materials/mp-5239?material_ids=mp-5239) to its SLICES string ...
First, 110,000 CIF files are retrieved from the Materials Project database and used the Pymatgen tool to analyze these files, extracting atomic positions and lattice parameters for data parsing. Feature extraction was then performed by calculating the adjacency matrix for each structure, alongside ...
For SN2 reactions, spe- cific reactants are involved rather than the entire chain, thus only the significant segments are modeled [40]. Based on DFT calculations, SN2 reactions of ethyl bromide can pro- ceed thermodynamically when the activation energies for overcoming transition states ...
These data can be obtained free of charge from the Cambridge Crystallographic Data Centre via www.ccdc.cam.ac.uk/data_request/cif. Theoretical Approach The 5-AVA molecular structures were optimized in vacuum, using the software Avogadro36 to enter the starting geometry. The calculation was carried...
Foundation it em: Project supported bythe National Natural Science Foundation of China (20833011and20803093), andthe 863Project of China (2006AA06Z346) Cor respondingaut hor: ZHAOZhen(E-mail: zhenzhao@cup.edu; Tel.: +86-10-89731586)
All 2D perovskite data used in this work are available on the official website of the NMSE database:http://www.pdb.nmse-lab.ru/. All materials in the database are encoded in the Crystallographic Information File (CIF) format and can be freely accessed. Descriptions of material properties su...
9,10 (Additional details are presented in the Supplementary Materials.). The projector is used to project the pre-designed two-dimensional Fourier transform pattern onto the object. The detector is connected to the Keithley 2400 source meter to measure the light reflected by the object as Fig. ...