# Ab-initio phonon calculation for YbSe / Fm-3m (225) / materials id 286

https://mdr.nims.go.jp/datasets/4fb3ce62-a882-4e7e-8009-203db94e7b20

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/7baa77af-9595-4a85-a1d1-9e36e7b812a0/download) ([Detail](https://mdr.nims.go.jp/filesets/7baa77af-9595-4a85-a1d1-9e36e7b812a0.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/d5775ea3-5328-4a2b-9845-576befdac9c4/download) ([Detail](https://mdr.nims.go.jp/filesets/d5775ea3-5328-4a2b-9845-576befdac9c4.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/5d62baf8-b651-4b1b-a3dc-e6b67f869981/download) ([Detail](https://mdr.nims.go.jp/filesets/5d62baf8-b651-4b1b-a3dc-e6b67f869981.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/a3db13b8-5f28-4236-9da1-3247c5d22917/download) ([Detail](https://mdr.nims.go.jp/filesets/a3db13b8-5f28-4236-9da1-3247c5d22917.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f2a96544-faeb-43ce-96b4-f0c77adbf187/download) ([Detail](https://mdr.nims.go.jp/filesets/f2a96544-faeb-43ce-96b4-f0c77adbf187.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ae5f9762-16a7-4d76-bfe6-f53dfd9a981d/download) ([Detail](https://mdr.nims.go.jp/filesets/ae5f9762-16a7-4d76-bfe6-f53dfd9a981d.md))

## Id

4fb3ce62-a882-4e7e-8009-203db94e7b20

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-286

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:02:10.165592Z

## Updated at

2023-05-14T09:44:44.892023Z

## Published at

2023-05-14T14:48:30.247598Z

## 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 YbSe / Fm-3m (225) / materials id 286
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for YbSe / Fm-3m (225)
    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: YbSe
  schema: not_defined
- subject: Fm-3m (225)
  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-286/
  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: YbSe
  description: YbSe
  identifier: mp-286

## Chemical composition

- identifier: mp-286
  description: YbSe, Z=4

## Structure for specimen

- description: YbSe / Fm-3m (225)
  category_description: YbSe / Fm-3m (225)

## 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: 7baa77af-9595-4a85-a1d1-9e36e7b812a0
  filename: band_structure.png
  content_type: image/png
  size: 28376
  md5: 1ddba5eea65461681cee1b6a5ef46388
- id: d5775ea3-5328-4a2b-9845-576befdac9c4
  filename: projected_dos.png
  content_type: image/png
  size: 26279
  md5: e7fd417c7c978f7baee2c67e080e7f56
- id: 5d62baf8-b651-4b1b-a3dc-e6b67f869981
  filename: thermal_properties.png
  content_type: image/png
  size: 25738
  md5: 521475b15737b1282b708d58af3679db
- id: a3db13b8-5f28-4236-9da1-3247c5d22917
  filename: total_dos.png
  content_type: image/png
  size: 19814
  md5: e38db5c4d39c32b418da4a25e66074a7
- id: f2a96544-faeb-43ce-96b4-f0c77adbf187
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 1632
  md5: f1aef894a927541966ca35f25e61f750
- id: ae5f9762-16a7-4d76-bfe6-f53dfd9a981d
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 728
  md5: f833c4500237106eca8480cbce71abf4

## Thumbnail

fileset_id: 7baa77af-9595-4a85-a1d1-9e36e7b812a0
filename: band_structure.png