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- 日沼 洋陽
- 産業技術総合研究所 〒563-8577 大阪府池田市緑丘1-8-31
書誌事項
- タイトル別名
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- Capabilities of a Crystal Model Processing Software Using Crystallographic Approaches
抄録
<p>Generation of crystal models is an unavoidable part of first-principles calculations and other computational simulations at the atomic level. The author developed a versatile single-file code that can make various models, such as crystallographic conventional cells, supercells, and slab-and-vacuum models, as a one-liner command. Computer-assisted generation of steps-and-terraces and grain boundary models is also possible.</p>
収録刊行物
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- Journal of Computer Chemistry, Japan
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Journal of Computer Chemistry, Japan 23 (1), A2-A8, 2024
日本コンピュータ化学会
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キーワード
詳細情報 詳細情報について
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- CRID
- 1390862721214446464
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- ISSN
- 13473824
- 13471767
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- 本文言語コード
- ja
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- データソース種別
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- JaLC
- Crossref
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- 抄録ライセンスフラグ
- 使用不可