# Ab-initio phonon calculation for ScIO / C2/m (12) / materials id 559760

https://mdr.nims.go.jp/datasets/75f3dd63-224b-4584-a061-5049f57f9c0f

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/7eb34df3-bcc6-4d69-ae56-d1e8819c863c/download) ([Detail](https://mdr.nims.go.jp/filesets/7eb34df3-bcc6-4d69-ae56-d1e8819c863c.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/2b75df12-7f13-4546-a187-82cf3be17836/download) ([Detail](https://mdr.nims.go.jp/filesets/2b75df12-7f13-4546-a187-82cf3be17836.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/8d938e55-c47e-4b36-a61c-db4e2dde0554/download) ([Detail](https://mdr.nims.go.jp/filesets/8d938e55-c47e-4b36-a61c-db4e2dde0554.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/10a54a8b-adb3-4e5f-a250-f247bdfb3427/download) ([Detail](https://mdr.nims.go.jp/filesets/10a54a8b-adb3-4e5f-a250-f247bdfb3427.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a6ef8c37-ba7b-49f5-996e-b5515683310c/download) ([Detail](https://mdr.nims.go.jp/filesets/a6ef8c37-ba7b-49f5-996e-b5515683310c.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b1b1dadd-c878-4dc8-85b4-cb7a9eadbaf6/download) ([Detail](https://mdr.nims.go.jp/filesets/b1b1dadd-c878-4dc8-85b4-cb7a9eadbaf6.md))

## Id

75f3dd63-224b-4584-a061-5049f57f9c0f

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-559760

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:15:38.716384Z

## Updated at

2023-05-14T09:45:13.590322Z

## Published at

2023-05-14T14:44:43.162084Z

## 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 ScIO / C2/m (12) / materials id 559760
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for ScIO / C2/m (12)
    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: ScIO
  schema: not_defined
- subject: C2/m (12)
  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-559760/
  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: ScIO
  description: ScIO
  identifier: mp-559760

## Chemical composition

- identifier: mp-559760
  description: ScIO, Z=8

## Structure for specimen

- description: ScIO / C2/m (12)
  category_description: ScIO / C2/m (12)

## 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: 7eb34df3-bcc6-4d69-ae56-d1e8819c863c
  filename: band_structure.png
  content_type: image/png
  size: 111288
  md5: 225350e28ebc430526a99b85906e4376
- id: 2b75df12-7f13-4546-a187-82cf3be17836
  filename: projected_dos.png
  content_type: image/png
  size: 34220
  md5: 1885ddfe85526401290343822c731734
- id: 8d938e55-c47e-4b36-a61c-db4e2dde0554
  filename: thermal_properties.png
  content_type: image/png
  size: 26503
  md5: df5f484febfcc896fdf14e0585eefb60
- id: 10a54a8b-adb3-4e5f-a250-f247bdfb3427
  filename: total_dos.png
  content_type: image/png
  size: 22510
  md5: 57b05498097ec9bcc75e08488ff95e7b
- id: a6ef8c37-ba7b-49f5-996e-b5515683310c
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 30752
  md5: 900886d7e33b0179e671751eb8c99203
- id: b1b1dadd-c878-4dc8-85b4-cb7a9eadbaf6
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 980
  md5: e5ca093313873868174d9e0638a38870

## Thumbnail

fileset_id: 7eb34df3-bcc6-4d69-ae56-d1e8819c863c
filename: band_structure.png