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Data · dataset · 2018

BCC Interstitial Defect Classification Code

Listed in Teesside University Research Data Repository

Generals This code reads atomic coordination file formatted in '.contcar' and identify their interstitial defect structure.

Description

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.

Read the rest (1 more)

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

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Where it is published

Catalogue records · 1

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Provenance · 1 source records, 10 field assertions
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Teesside University Research Data Repositoryoai:data.mendeley.com/7r8gh9hdnf.28 d agoJSON v1
FieldAssertionExtractorEvidence
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