Ab-initio phonon calculation for AgAsS2 / R-3 (148) / materials id 13740

Atsushi Togo

Dataset Ab-initio phonon calculation for AgAsS2 / R-3 (148) / materials id 13740

Atsushi Togo (MaDIS, National Institute for Materials Science)

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Collection

MDR phonon calculation database

Citation

Atsushi Togo. Ab-initio phonon calculation for AgAsS2 / R-3 (148) / materials id 13740. http://phonondb.mtl.kyoto-u.ac.jp/

(BibTeX)

Description:

(abstract)

Ab-initio phonon calculation for AgAsS2 / R-3 (148)
Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon raw data are presented.
The initial crystal structure used to perform phonon calculation is obtained from the Materials Project using
pymatgen MPRester. The phonon band structure paths are determined using SeeK-path.

Data origin type: simulation

Rights:

Creative Commons BY Attribution 4.0 International

Creative Commons Attribution 4.0 International

Keyword: Phonon, AgAsS2, R-3 (148)

Date published:

Publisher: NIMS

Journal:

Funding:

MEXT (Supported by MEXT Japan through ESISM (Elements Strategy Initiative for Structural Materials) of Kyoto University)

Manuscript type: Not a journal article

MDR DOI:

First published URL: http://phonondb.mtl.kyoto-u.ac.jp/

Related item:

refers

(dataset)
https://www.materialsproject.org/materials/mp-13740/

Other identifier(s):

Contact agent: Atsushi Togo (NIMS) togo.atsushi@nims.go.jp

Updated at: 2023-05-14 18:33:42 +0900

Published on MDR: 2023-05-15 00:08:46 +0900

Specimen / 試料

Name / 名称 : AgAsS2

Description / 試料の説明 : AgAsS2

Material type / 試料種別 :

Material type description / 試料種別の説明 :

Identifier / 識別子 : mp-13740

Chemical composition / 試料の化学組成

Specimen ID / 試料ID :

Description / 化学組成の説明 : AgAsS2, Z=18

Category / カテゴリ :

Category description / カテゴリの説明 :

Chemical composition ID / 組成ID : mp-13740

Structure for specimen / 試料の結晶構造

Description / 説明 : AgAsS2 / R-3 (148)

Specimen ID / 試料ID :

Category / カテゴリ :

Category description / カテゴリの説明 : AgAsS2 / R-3 (148)

Software / ソフトウェア

Name / 名称 : phonopy

Version / バージョン :

Description / 説明 :

Identifier / ソフトウェアID : https://github.com/phonopy/phonopy

Name / 名称 : spglib

Version / バージョン :

Description / 説明 :

Identifier / ソフトウェアID : https://github.com/spglib/spglib

Name / 名称 : VASP

Version / バージョン :

Description / 説明 :

Identifier / ソフトウェアID : https://www.vasp.at/

Computational method / 計算手法

Description / 説明 : Calculation details are found in the phonon raw data.

Category / カテゴリ :

Category description / カテゴリの説明 : First principles phonon calculation

Calculated at / 計算時刻 :

Filename	Size
Filename	band_structure.png (Thumbnail) image/png	Size	44 KB	Detail
Filename	projected_dos.png image/png	Size	42.7 KB	Detail
Filename	thermal_properties.png image/png	Size	24.6 KB	Detail
Filename	total_dos.png image/png	Size	26 KB	Detail
Filename	phonopy_params.yaml.xz application/x-xz	Size	32.6 KB	Detail
Filename	vasp-settings.tar.lzma application/x-xz	Size	1.4 KB	Detail