# Ab-initio phonon calculation for HoIO / P4/nmm (129) / materials id 753173

https://mdr.nims.go.jp/datasets/0010f2d5-1dab-46fc-9052-badd9d3dde24

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/147ab93a-ce12-442e-9ec8-0ab091282296/download) ([Detail](https://mdr.nims.go.jp/filesets/147ab93a-ce12-442e-9ec8-0ab091282296.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/e2d86d63-0e79-4db1-a715-46b3ab9ee868/download) ([Detail](https://mdr.nims.go.jp/filesets/e2d86d63-0e79-4db1-a715-46b3ab9ee868.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/c48535e6-f774-4e20-a197-48f8898e0f37/download) ([Detail](https://mdr.nims.go.jp/filesets/c48535e6-f774-4e20-a197-48f8898e0f37.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/e49486d5-4582-4567-a030-96fd23c7c516/download) ([Detail](https://mdr.nims.go.jp/filesets/e49486d5-4582-4567-a030-96fd23c7c516.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dd980307-5b56-4c27-88a8-024ece570224/download) ([Detail](https://mdr.nims.go.jp/filesets/dd980307-5b56-4c27-88a8-024ece570224.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ff4af0ff-e4a9-4b76-bc20-891ff2693075/download) ([Detail](https://mdr.nims.go.jp/filesets/ff4af0ff-e4a9-4b76-bc20-891ff2693075.md))

## Id

0010f2d5-1dab-46fc-9052-badd9d3dde24

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-753173

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:19:38.205882Z

## Updated at

2023-05-14T09:59:19.070304Z

## Published at

2023-05-14T14:56:59.778511Z

## 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 HoIO / P4/nmm (129) / materials id 753173
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for HoIO / 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: HoIO
  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-753173/
  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: HoIO
  description: HoIO
  identifier: mp-753173

## Chemical composition

- identifier: mp-753173
  description: HoIO, Z=2

## Structure for specimen

- description: HoIO / P4/nmm (129)
  category_description: HoIO / 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: 147ab93a-ce12-442e-9ec8-0ab091282296
  filename: band_structure.png
  content_type: image/png
  size: 57833
  md5: 53aa680fca030ce80ed9d7f438ea52d4
- id: e2d86d63-0e79-4db1-a715-46b3ab9ee868
  filename: projected_dos.png
  content_type: image/png
  size: 28711
  md5: ed4092e1471a5ddce16d3324baa19353
- id: c48535e6-f774-4e20-a197-48f8898e0f37
  filename: thermal_properties.png
  content_type: image/png
  size: 26917
  md5: 6ee9bb9fc8484631603924e7fe272510
- id: e49486d5-4582-4567-a030-96fd23c7c516
  filename: total_dos.png
  content_type: image/png
  size: 20819
  md5: 821be5ed0b72997690a89828fa4920f6
- id: dd980307-5b56-4c27-88a8-024ece570224
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 5600
  md5: 4d36e35883a5887651dcbb25b3cf6ba5
- id: ff4af0ff-e4a9-4b76-bc20-891ff2693075
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 764
  md5: 8a573c21ecbe4b905b9c64da419eb892

## Thumbnail

fileset_id: 147ab93a-ce12-442e-9ec8-0ab091282296
filename: band_structure.png