# Ab-initio phonon calculation for AlCuAsO5 / P2_1/c (14) / materials id 560271

https://mdr.nims.go.jp/datasets/88f49692-c904-4c83-92b1-fdd90345ac2e

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/4ef8f4b1-fc2c-477d-a50a-36c7589c87ba/download) ([Detail](https://mdr.nims.go.jp/filesets/4ef8f4b1-fc2c-477d-a50a-36c7589c87ba.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/e9bd6066-a20d-418b-a6df-6e115bf5c7b7/download) ([Detail](https://mdr.nims.go.jp/filesets/e9bd6066-a20d-418b-a6df-6e115bf5c7b7.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/69c58b7f-89a0-4139-8911-69f20cd82978/download) ([Detail](https://mdr.nims.go.jp/filesets/69c58b7f-89a0-4139-8911-69f20cd82978.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/37384820-3a6c-4254-a611-72bc26019c98/download) ([Detail](https://mdr.nims.go.jp/filesets/37384820-3a6c-4254-a611-72bc26019c98.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/91735cb6-38ae-4061-8c59-716c688c9adb/download) ([Detail](https://mdr.nims.go.jp/filesets/91735cb6-38ae-4061-8c59-716c688c9adb.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d19e550c-fc13-46d6-86d4-bbec9ebda2bf/download) ([Detail](https://mdr.nims.go.jp/filesets/d19e550c-fc13-46d6-86d4-bbec9ebda2bf.md))

## Id

88f49692-c904-4c83-92b1-fdd90345ac2e

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-560271

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:18:07.268060Z

## Updated at

2023-05-14T09:51:04.784267Z

## Published at

2023-05-14T14:45:28.758890Z

## 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 AlCuAsO5 / P2_1/c (14) / materials id 560271
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for AlCuAsO5 / P2_1/c (14)
    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: AlCuAsO5
  schema: not_defined
- subject: P2_1/c (14)
  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-560271/
  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: AlCuAsO5
  description: AlCuAsO5
  identifier: mp-560271

## Chemical composition

- identifier: mp-560271
  description: AlCuAsO5, Z=4

## Structure for specimen

- description: AlCuAsO5 / P2_1/c (14)
  category_description: AlCuAsO5 / P2_1/c (14)

## 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

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  filename: band_structure.png
  content_type: image/png
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- id: e9bd6066-a20d-418b-a6df-6e115bf5c7b7
  filename: projected_dos.png
  content_type: image/png
  size: 57457
  md5: 39923f3be6f042e8dffe0549545d1f42
- id: 69c58b7f-89a0-4139-8911-69f20cd82978
  filename: thermal_properties.png
  content_type: image/png
  size: 27228
  md5: c022d3c4da31178ad4a17cc4a551f61a
- id: 37384820-3a6c-4254-a611-72bc26019c98
  filename: total_dos.png
  content_type: image/png
  size: 29803
  md5: 42fd9767b651b71cbaa55b91c7c85267
- id: 91735cb6-38ae-4061-8c59-716c688c9adb
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 61952
  md5: 3312b3749e1a6ffc717c6cdbd533ec0f
- id: d19e550c-fc13-46d6-86d4-bbec9ebda2bf
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1104
  md5: 2a3043126ab24f9ac147521765d6e762

## Thumbnail

fileset_id: 4ef8f4b1-fc2c-477d-a50a-36c7589c87ba
filename: band_structure.png