# Ab-initio phonon calculation for YbO / Fm-3m (225) / materials id 1216

https://mdr.nims.go.jp/datasets/6be1985e-3bd9-46fa-9225-5f72012a6528

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/6b97d6fc-cf99-4f65-a48a-d9bd9e5351f7/download) ([Detail](https://mdr.nims.go.jp/filesets/6b97d6fc-cf99-4f65-a48a-d9bd9e5351f7.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/b89d6a54-4ece-40d9-872d-643a0f35cd4c/download) ([Detail](https://mdr.nims.go.jp/filesets/b89d6a54-4ece-40d9-872d-643a0f35cd4c.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/b9b4b6a7-6af6-482c-be34-cfef84ca6cdb/download) ([Detail](https://mdr.nims.go.jp/filesets/b9b4b6a7-6af6-482c-be34-cfef84ca6cdb.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/ed4bd207-d153-476c-a706-754b0f9411ed/download) ([Detail](https://mdr.nims.go.jp/filesets/ed4bd207-d153-476c-a706-754b0f9411ed.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/34711a95-a651-437c-8b3a-3cd2b6debed3/download) ([Detail](https://mdr.nims.go.jp/filesets/34711a95-a651-437c-8b3a-3cd2b6debed3.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c90b8cc0-b31d-43b8-bdbb-f6e3eb9b4524/download) ([Detail](https://mdr.nims.go.jp/filesets/c90b8cc0-b31d-43b8-bdbb-f6e3eb9b4524.md))

## Id

6be1985e-3bd9-46fa-9225-5f72012a6528

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-1216

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:08:05.213625Z

## Updated at

2023-05-14T09:34:49.676196Z

## Published at

2023-05-14T15:08:12.655573Z

## 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 YbO / Fm-3m (225) / materials id 1216
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for YbO / 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: YbO
  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-1216/
  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: YbO
  description: YbO
  identifier: mp-1216

## Chemical composition

- identifier: mp-1216
  description: YbO, Z=4

## Structure for specimen

- description: YbO / Fm-3m (225)
  category_description: YbO / 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: 6b97d6fc-cf99-4f65-a48a-d9bd9e5351f7
  filename: band_structure.png
  content_type: image/png
  size: 31436
  md5: 3b916ab9daa79a1531821f7162a5e168
- id: b89d6a54-4ece-40d9-872d-643a0f35cd4c
  filename: projected_dos.png
  content_type: image/png
  size: 27927
  md5: 5b9c7ffde505e761769d2b7fbbd472e5
- id: b9b4b6a7-6af6-482c-be34-cfef84ca6cdb
  filename: thermal_properties.png
  content_type: image/png
  size: 26937
  md5: 80c250815e0ea416add0c92b01186095
- id: ed4bd207-d153-476c-a706-754b0f9411ed
  filename: total_dos.png
  content_type: image/png
  size: 22637
  md5: 18eab7f71acf489e621b7799551d65a1
- id: 34711a95-a651-437c-8b3a-3cd2b6debed3
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 1660
  md5: 9160dc6f445138bc619723c352338871
- id: c90b8cc0-b31d-43b8-bdbb-f6e3eb9b4524
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 716
  md5: 1f3d34156423adc96890ee6f1f03d719

## Thumbnail

fileset_id: 6b97d6fc-cf99-4f65-a48a-d9bd9e5351f7
filename: band_structure.png