# Ab-initio phonon calculation for BaCuTeF / P4/nmm (129) / materials id 13287

https://mdr.nims.go.jp/datasets/30b0e3b5-55cd-445b-b413-073e6a059811

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/7d4136b5-1493-47e9-a785-513de224028f/download) ([Detail](https://mdr.nims.go.jp/filesets/7d4136b5-1493-47e9-a785-513de224028f.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/e5a02422-233f-41ba-838f-b6bb303e9476/download) ([Detail](https://mdr.nims.go.jp/filesets/e5a02422-233f-41ba-838f-b6bb303e9476.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/8cdef163-45f6-4b2b-b089-1fef9aae54c8/download) ([Detail](https://mdr.nims.go.jp/filesets/8cdef163-45f6-4b2b-b089-1fef9aae54c8.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/410273b4-0154-4b59-af2b-f333a3cdaa48/download) ([Detail](https://mdr.nims.go.jp/filesets/410273b4-0154-4b59-af2b-f333a3cdaa48.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b316df65-d1bb-49dd-9ce7-d622bd0f0f8c/download) ([Detail](https://mdr.nims.go.jp/filesets/b316df65-d1bb-49dd-9ce7-d622bd0f0f8c.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2026bdc7-68a2-43b9-bd50-f9879812b4d0/download) ([Detail](https://mdr.nims.go.jp/filesets/2026bdc7-68a2-43b9-bd50-f9879812b4d0.md))

## Id

30b0e3b5-55cd-445b-b413-073e6a059811

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-13287

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:11:18.831235Z

## Updated at

2023-05-14T09:32:25.135057Z

## Published at

2023-05-14T15:08:38.964383Z

## 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 BaCuTeF / P4/nmm (129) / materials id 13287
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for BaCuTeF / P4/nmm (129)
    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: BaCuTeF
  schema: not_defined
- subject: P4/nmm (129)
  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-13287/
  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: BaCuTeF
  description: BaCuTeF
  identifier: mp-13287

## Chemical composition

- identifier: mp-13287
  description: BaCuTeF, Z=2

## Structure for specimen

- description: BaCuTeF / P4/nmm (129)
  category_description: BaCuTeF / P4/nmm (129)

## 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: 7d4136b5-1493-47e9-a785-513de224028f
  filename: band_structure.png
  content_type: image/png
  size: 66558
  md5: '098f5d9b3d881309b4c4d24e19b5b7bd'
- id: e5a02422-233f-41ba-838f-b6bb303e9476
  filename: projected_dos.png
  content_type: image/png
  size: 36864
  md5: 26abc731f1b2d4389afbe04790c5d78e
- id: 8cdef163-45f6-4b2b-b089-1fef9aae54c8
  filename: thermal_properties.png
  content_type: image/png
  size: 26348
  md5: 6b98ecc43aa14027a1f3d01d1dd9939b
- id: 410273b4-0154-4b59-af2b-f333a3cdaa48
  filename: total_dos.png
  content_type: image/png
  size: 23651
  md5: 839f46fd7d9beda8bb2bbef13d1441cc
- id: b316df65-d1bb-49dd-9ce7-d622bd0f0f8c
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 8440
  md5: fe6d813ba36fa953ded8ec1209f20d28
- id: 2026bdc7-68a2-43b9-bd50-f9879812b4d0
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 792
  md5: 78ea07a5c7da1803ec2850dc5fe4d026

## Thumbnail

fileset_id: 7d4136b5-1493-47e9-a785-513de224028f
filename: band_structure.png