BCC Interstitial Defect Classification Code

Published: 11-10-2018| Version 2 | DOI: 10.17632/7r8gh9hdnf.2
Younggak Shin


Generals This code reads atomic coordination file formatted in '.contcar' and identify their interstitial defect structure. This codes can classify if the given structure is bridge dumbbell / bridge crowdion / <111> dumbbell / <111> crowdion based on their characteristic patterns in bond angle distribution. Restrictions 1. This code only works with bcc structures with 129 atoms that contains a interstitial atom. 2. The atom coordination file should be edited to feed. 3. This code cannot identify different defect types except defect types specified above. Descriptions of attached files 1. structureAnal: main function 2. dispAtomIndexing: preprocessing function (atom indexing) 3. rawDataReader: function that reads contcar files 4. rawData1001: example of raw data input file