# Ab-initio phonon calculation for Ba3ScCO3F7 / Cmcm (63) / materials id 560519

https://mdr.nims.go.jp/datasets/9027efb1-8291-4b92-9f1a-40778b9d3ceb

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/73ffdab0-b52c-4a6f-b066-df5f54c93905/download) ([Detail](https://mdr.nims.go.jp/filesets/73ffdab0-b52c-4a6f-b066-df5f54c93905.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/c7a3fc07-7cf5-417b-90c2-840b0a2ad718/download) ([Detail](https://mdr.nims.go.jp/filesets/c7a3fc07-7cf5-417b-90c2-840b0a2ad718.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/eee246b9-c350-4658-ad03-afbd070ad898/download) ([Detail](https://mdr.nims.go.jp/filesets/eee246b9-c350-4658-ad03-afbd070ad898.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/5ca431a6-6fd0-40da-9f8a-e03b707e8342/download) ([Detail](https://mdr.nims.go.jp/filesets/5ca431a6-6fd0-40da-9f8a-e03b707e8342.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/217f4ba6-72a3-4e71-987e-54afa80115ad/download) ([Detail](https://mdr.nims.go.jp/filesets/217f4ba6-72a3-4e71-987e-54afa80115ad.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/42332310-c007-465f-a4ec-b854af190c50/download) ([Detail](https://mdr.nims.go.jp/filesets/42332310-c007-465f-a4ec-b854af190c50.md))

## Id

9027efb1-8291-4b92-9f1a-40778b9d3ceb

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-560519

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:19:00.093420Z

## Updated at

2023-05-14T09:52:13.657310Z

## Published at

2023-05-14T14:45:36.502532Z

## 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 Ba3ScCO3F7 / Cmcm (63) / materials id 560519
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Ba3ScCO3F7 / Cmcm (63)
    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: Ba3ScCO3F7
  schema: not_defined
- subject: Cmcm (63)
  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-560519/
  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: Ba3ScCO3F7
  description: Ba3ScCO3F7
  identifier: mp-560519

## Chemical composition

- identifier: mp-560519
  description: Ba3ScCO3F7, Z=4

## Structure for specimen

- description: Ba3ScCO3F7 / Cmcm (63)
  category_description: Ba3ScCO3F7 / Cmcm (63)

## 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: 73ffdab0-b52c-4a6f-b066-df5f54c93905
  filename: band_structure.png
  content_type: image/png
  size: 46862
  md5: 4f60f255003eb10238cadc444b2752ec
- id: c7a3fc07-7cf5-417b-90c2-840b0a2ad718
  filename: projected_dos.png
  content_type: image/png
  size: 38591
  md5: de267bb58c75c0ee57757f214a233486
- id: eee246b9-c350-4658-ad03-afbd070ad898
  filename: thermal_properties.png
  content_type: image/png
  size: 28293
  md5: 717419f64f6e2180b3d4803fa4c46148
- id: 5ca431a6-6fd0-40da-9f8a-e03b707e8342
  filename: total_dos.png
  content_type: image/png
  size: 20632
  md5: 8400be8aba4c7f68beb70117dac49c1f
- id: 217f4ba6-72a3-4e71-987e-54afa80115ad
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 34708
  md5: a2f552130e1aab72f8d389d3a4135722
- id: 42332310-c007-465f-a4ec-b854af190c50
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1104
  md5: 726d4c7449246d5188689dcb21e46e3d

## Thumbnail

fileset_id: 73ffdab0-b52c-4a6f-b066-df5f54c93905
filename: band_structure.png