# Ab-initio phonon calculation for SmY15O24 / C2 (5) / materials id 757791

https://mdr.nims.go.jp/datasets/32ec9b52-07b3-41d9-9fd5-0240dd48f4a6

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/a61a9065-0081-4f89-a6ce-97b5ebefd01a/download) ([Detail](https://mdr.nims.go.jp/filesets/a61a9065-0081-4f89-a6ce-97b5ebefd01a.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/b9b24f68-d8e9-48fc-a8e6-e65072655b3f/download) ([Detail](https://mdr.nims.go.jp/filesets/b9b24f68-d8e9-48fc-a8e6-e65072655b3f.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/4febdd69-a2f4-4b6d-916d-f48c9f15c843/download) ([Detail](https://mdr.nims.go.jp/filesets/4febdd69-a2f4-4b6d-916d-f48c9f15c843.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/c09e6265-0061-405b-bfe8-5c6c50247f42/download) ([Detail](https://mdr.nims.go.jp/filesets/c09e6265-0061-405b-bfe8-5c6c50247f42.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/44dfb438-424b-4fe6-8ad6-9f2a673905c0/download) ([Detail](https://mdr.nims.go.jp/filesets/44dfb438-424b-4fe6-8ad6-9f2a673905c0.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d4c488d8-7d59-42f7-abf9-cfe0ed21ff46/download) ([Detail](https://mdr.nims.go.jp/filesets/d4c488d8-7d59-42f7-abf9-cfe0ed21ff46.md))

## Id

32ec9b52-07b3-41d9-9fd5-0240dd48f4a6

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-757791

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:31:04.656222Z

## Updated at

2023-05-14T09:58:17.149046Z

## Published at

2023-05-14T14:58:12.872547Z

## 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 SmY15O24 / C2 (5) / materials id 757791
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for SmY15O24 / C2 (5)
    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: SmY15O24
  schema: not_defined
- subject: C2 (5)
  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-757791/
  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: SmY15O24
  description: SmY15O24
  identifier: mp-757791

## Chemical composition

- identifier: mp-757791
  description: SmY15O24, Z=2

## Structure for specimen

- description: SmY15O24 / C2 (5)
  category_description: SmY15O24 / C2 (5)

## 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: a61a9065-0081-4f89-a6ce-97b5ebefd01a
  filename: band_structure.png
  content_type: image/png
  size: 100197
  md5: 343633c087cb75471039b52a75036137
- id: b9b24f68-d8e9-48fc-a8e6-e65072655b3f
  filename: projected_dos.png
  content_type: image/png
  size: 76589
  md5: 9e6f04ee1cf9381476ed12e8035ac422
- id: 4febdd69-a2f4-4b6d-916d-f48c9f15c843
  filename: thermal_properties.png
  content_type: image/png
  size: 28899
  md5: 4d90a98a5852f44a58e3e7779c2ea30b
- id: c09e6265-0061-405b-bfe8-5c6c50247f42
  filename: total_dos.png
  content_type: image/png
  size: 27581
  md5: 7477bca6656830857556c4074b8f6dca
- id: 44dfb438-424b-4fe6-8ad6-9f2a673905c0
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 101576
  md5: c664c32e0bcdf6072ef6364ea832f38f
- id: d4c488d8-7d59-42f7-abf9-cfe0ed21ff46
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1428
  md5: 53a37b340fe11be2e22caa0ae42ba846

## Thumbnail

fileset_id: a61a9065-0081-4f89-a6ce-97b5ebefd01a
filename: band_structure.png