# Ab-initio phonon calculation for Al5CuS8 / F-43m (216) / materials id 35267

https://mdr.nims.go.jp/datasets/786deed4-6cee-43f6-a841-ac5ec5c49240

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/459815a3-856d-4e73-9621-6093f2eb0d2e/download) ([Detail](https://mdr.nims.go.jp/filesets/459815a3-856d-4e73-9621-6093f2eb0d2e.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/c9a9e1d9-6cb1-40d9-9c4e-53687505fe28/download) ([Detail](https://mdr.nims.go.jp/filesets/c9a9e1d9-6cb1-40d9-9c4e-53687505fe28.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/b0553b8f-9e8e-4a4a-9d4c-7901e19e26b3/download) ([Detail](https://mdr.nims.go.jp/filesets/b0553b8f-9e8e-4a4a-9d4c-7901e19e26b3.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/e1040f19-1692-49c8-8c0f-d03b961f1a27/download) ([Detail](https://mdr.nims.go.jp/filesets/e1040f19-1692-49c8-8c0f-d03b961f1a27.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dd61f126-fce6-479c-8b3c-f1e6cc01dc73/download) ([Detail](https://mdr.nims.go.jp/filesets/dd61f126-fce6-479c-8b3c-f1e6cc01dc73.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/882f1e8c-9c65-4e01-8b83-ee97636fe361/download) ([Detail](https://mdr.nims.go.jp/filesets/882f1e8c-9c65-4e01-8b83-ee97636fe361.md))

## Id

786deed4-6cee-43f6-a841-ac5ec5c49240

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-35267

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:21:44.590310Z

## Updated at

2023-05-14T09:40:24.889356Z

## Published at

2023-05-14T14:38:12.351163Z

## Doi



## First published url

http://phonondb.mtl.kyoto-u.ac.jp/

## Date published



## Recorded date published



## Resource type

dataset

## Manuscript type

na

## Collection

- id: d7aab932-8512-4b9a-b93d-b61f6e5e7019
  identifier: https://mdr.nims.go.jp/pid/d7aab932-8512-4b9a-b93d-b61f6e5e7019
  title: MDR phonon calculation database

## Title

- title: Ab-initio phonon calculation for Al5CuS8 / F-43m (216) / materials id 35267
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Al5CuS8 / F-43m (216)
    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.
  description_type: abstract
  lang: en

## Creator

- name: Atsushi Togo
  role: author
  orcid: https://orcid.org/0000-0001-8393-9766
  organization: National Institute for Materials Science
  department: MaDIS
  ror: https://ror.org/026v1ze26

## Contact agent

- name: Atsushi Togo
  email: togo.atsushi@nims.go.jp
  organization: NIMS
  ror: https://ror.org/026v1ze26

## Publisher

organization: NIMS
ror: https://ror.org/026v1ze26

## Managing organization

organization: National Institute for Materials Science
department: MaDIS
ror: https://ror.org/026v1ze26

## Keyword

- subject: Phonon
  schema: not_defined
- subject: Al5CuS8
  schema: not_defined
- subject: F-43m (216)
  schema: not_defined

## Rights

- description: Creative Commons Attribution 4.0 International
  identifier: https://creativecommons.org/licenses/by/4.0/

## Other identifier(s)



## Data origin

- data_origin_type: simulation

## Embargo



## Journal



## Conference



## Related item

- identifier: https://www.materialsproject.org/materials/mp-35267/
  identifier_type: URI
  relation_type: refers
  related_item_type: dataset

## Funding

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

## Instrument



## Instrument operator



## Instrument managing organization



## Measurement method



## Specimen

- name: Al5CuS8
  description: Al5CuS8
  identifier: mp-35267

## Chemical composition

- identifier: mp-35267
  description: Al5CuS8, Z=4

## Structure for specimen

- description: Al5CuS8 / F-43m (216)
  category_description: Al5CuS8 / F-43m (216)

## Structural feature for specimen



## Specific property for specimen



## Process for specimen treatment



## Computational method

- description: Calculation details are found in the phonon raw data.
  category_description: First principles phonon calculation

## Energy level/transition state



## Software

- name: phonopy
  identifier: https://github.com/phonopy/phonopy
- name: spglib
  identifier: https://github.com/spglib/spglib
- name: VASP
  identifier: https://www.vasp.at/

## Custom property



## Fileset

- id: 459815a3-856d-4e73-9621-6093f2eb0d2e
  filename: band_structure.png
  content_type: image/png
  size: 58964
  md5: 8186b3f1ce096ffc9aacc352a6c1af28
- id: c9a9e1d9-6cb1-40d9-9c4e-53687505fe28
  filename: projected_dos.png
  content_type: image/png
  size: 51043
  md5: c91034d72bb60a085345c98236bc7774
- id: b0553b8f-9e8e-4a4a-9d4c-7901e19e26b3
  filename: thermal_properties.png
  content_type: image/png
  size: 27511
  md5: e281c81fe0ba095c71557492ab0e0996
- id: e1040f19-1692-49c8-8c0f-d03b961f1a27
  filename: total_dos.png
  content_type: image/png
  size: 28051
  md5: 0c7257db681247f1111ef1eb559b0534
- id: dd61f126-fce6-479c-8b3c-f1e6cc01dc73
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 4916
  md5: fd998a81e7cc1c077846f42115eb56f5
- id: 882f1e8c-9c65-4e01-8b83-ee97636fe361
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 972
  md5: d639957a184081c0725ee90e3dc136df

## Thumbnail

fileset_id: 459815a3-856d-4e73-9621-6093f2eb0d2e
filename: band_structure.png