# Ab-initio phonon calculation for BiAsPbO5 / C2/m (12) / materials id 554493

https://mdr.nims.go.jp/datasets/42281d22-286e-40a1-ab3a-1f54153a087a

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/b2adcddf-9108-4304-abdd-35b9abfb4542/download) ([Detail](https://mdr.nims.go.jp/filesets/b2adcddf-9108-4304-abdd-35b9abfb4542.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/dca04db5-b1c2-425a-990f-b770104f52ca/download) ([Detail](https://mdr.nims.go.jp/filesets/dca04db5-b1c2-425a-990f-b770104f52ca.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/0b1992c3-1215-4b81-a3cd-b066ff8e2e99/download) ([Detail](https://mdr.nims.go.jp/filesets/0b1992c3-1215-4b81-a3cd-b066ff8e2e99.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/e18289ea-48df-435a-b345-4d9e67247f37/download) ([Detail](https://mdr.nims.go.jp/filesets/e18289ea-48df-435a-b345-4d9e67247f37.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/72930f22-308d-4a5e-ac93-06c51c891d7c/download) ([Detail](https://mdr.nims.go.jp/filesets/72930f22-308d-4a5e-ac93-06c51c891d7c.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/48f8cf3e-d3ad-493a-a39d-72fb7cbb9571/download) ([Detail](https://mdr.nims.go.jp/filesets/48f8cf3e-d3ad-493a-a39d-72fb7cbb9571.md))

## Id

42281d22-286e-40a1-ab3a-1f54153a087a

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-554493

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:50:07.602883Z

## Updated at

2023-05-14T09:53:54.556626Z

## Published at

2023-05-14T14:41:10.363062Z

## 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 BiAsPbO5 / C2/m (12) / materials id 554493
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for BiAsPbO5 / C2/m (12)
    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: BiAsPbO5
  schema: not_defined
- subject: C2/m (12)
  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-554493/
  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: BiAsPbO5
  description: BiAsPbO5
  identifier: mp-554493

## Chemical composition

- identifier: mp-554493
  description: BiAsPbO5, Z=4

## Structure for specimen

- description: BiAsPbO5 / C2/m (12)
  category_description: BiAsPbO5 / C2/m (12)

## 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: b2adcddf-9108-4304-abdd-35b9abfb4542
  filename: band_structure.png
  content_type: image/png
  size: 82537
  md5: ce0c6199e20f95999f14d3c6f3680a97
- id: dca04db5-b1c2-425a-990f-b770104f52ca
  filename: projected_dos.png
  content_type: image/png
  size: 45825
  md5: 845caf369981f4903d6201de37286bf6
- id: 0b1992c3-1215-4b81-a3cd-b066ff8e2e99
  filename: thermal_properties.png
  content_type: image/png
  size: 27767
  md5: 1b022e99042fd4cc821821a92da5e686
- id: e18289ea-48df-435a-b345-4d9e67247f37
  filename: total_dos.png
  content_type: image/png
  size: 25194
  md5: 412ecedd5ae258ca57fe6d7f1ad93d47
- id: 72930f22-308d-4a5e-ac93-06c51c891d7c
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 36804
  md5: 6a6bc5ae8e873be2fdef1b08d79faf1e
- id: 48f8cf3e-d3ad-493a-a39d-72fb7cbb9571
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 988
  md5: 97463a5b67826e19c3280a49ee6c692e

## Thumbnail

fileset_id: b2adcddf-9108-4304-abdd-35b9abfb4542
filename: band_structure.png