# Ab-initio phonon calculation for Ba2NdBiO6 / C2/m (12) / materials id 546321

https://mdr.nims.go.jp/datasets/7c03388d-2410-4a9c-a238-c5b62361670a

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/a31f09a8-0390-4817-8d8d-bf42c23cf908/download) ([Detail](https://mdr.nims.go.jp/filesets/a31f09a8-0390-4817-8d8d-bf42c23cf908.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/ff794496-05a7-4f2d-9e9e-c0ddde5a8ad7/download) ([Detail](https://mdr.nims.go.jp/filesets/ff794496-05a7-4f2d-9e9e-c0ddde5a8ad7.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/a544f385-a97f-4889-97d1-5ac6ab921c3e/download) ([Detail](https://mdr.nims.go.jp/filesets/a544f385-a97f-4889-97d1-5ac6ab921c3e.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/87f5dcba-0d78-44a8-87f4-8347c1b6c861/download) ([Detail](https://mdr.nims.go.jp/filesets/87f5dcba-0d78-44a8-87f4-8347c1b6c861.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b4faf0b2-77e6-4996-acdf-3cee47b9f4b3/download) ([Detail](https://mdr.nims.go.jp/filesets/b4faf0b2-77e6-4996-acdf-3cee47b9f4b3.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/57339e10-4c1b-4006-9551-0592e22ca597/download) ([Detail](https://mdr.nims.go.jp/filesets/57339e10-4c1b-4006-9551-0592e22ca597.md))

## Id

7c03388d-2410-4a9c-a238-c5b62361670a

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-546321

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:44:34.211345Z

## Updated at

2023-05-14T09:49:35.556781Z

## Published at

2023-05-14T14:40:20.454068Z

## 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 Ba2NdBiO6 / C2/m (12) / materials id 546321
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Ba2NdBiO6 / 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: Ba2NdBiO6
  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-546321/
  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: Ba2NdBiO6
  description: Ba2NdBiO6
  identifier: mp-546321

## Chemical composition

- identifier: mp-546321
  description: Ba2NdBiO6, Z=2

## Structure for specimen

- description: Ba2NdBiO6 / C2/m (12)
  category_description: Ba2NdBiO6 / 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: a31f09a8-0390-4817-8d8d-bf42c23cf908
  filename: band_structure.png
  content_type: image/png
  size: 76461
  md5: 529dc1aa8020e50b6c4075171a4bf0bd
- id: ff794496-05a7-4f2d-9e9e-c0ddde5a8ad7
  filename: projected_dos.png
  content_type: image/png
  size: 40585
  md5: 1721cfc5640436121ebe096bacce4ac0
- id: a544f385-a97f-4889-97d1-5ac6ab921c3e
  filename: thermal_properties.png
  content_type: image/png
  size: 26586
  md5: ee299c1119d27821351239af1f60729c
- id: 87f5dcba-0d78-44a8-87f4-8347c1b6c861
  filename: total_dos.png
  content_type: image/png
  size: 25678
  md5: 18f62829038076bbb907809345d674d2
- id: b4faf0b2-77e6-4996-acdf-3cee47b9f4b3
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 15904
  md5: 2b3465df4decf39e8397c1a402cdf911
- id: 57339e10-4c1b-4006-9551-0592e22ca597
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 952
  md5: 9d1e540b95054f2a762e5d219e97531a

## Thumbnail

fileset_id: a31f09a8-0390-4817-8d8d-bf42c23cf908
filename: band_structure.png