# Ab-initio phonon calculation for MgSeO3 / Pnma (62) / materials id 12271

https://mdr.nims.go.jp/datasets/b72a3d38-9d1d-45ce-be6e-076a6126c10f

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/1ab564c8-19ff-4010-95b1-4ecd8c7e74fc/download) ([Detail](https://mdr.nims.go.jp/filesets/1ab564c8-19ff-4010-95b1-4ecd8c7e74fc.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/04d26b3b-3813-489f-b543-032307d4a238/download) ([Detail](https://mdr.nims.go.jp/filesets/04d26b3b-3813-489f-b543-032307d4a238.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/68749901-c08d-4b48-bd78-fbe9985a3d1d/download) ([Detail](https://mdr.nims.go.jp/filesets/68749901-c08d-4b48-bd78-fbe9985a3d1d.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/154cfe29-aeb0-412b-9ed5-bae5d189846b/download) ([Detail](https://mdr.nims.go.jp/filesets/154cfe29-aeb0-412b-9ed5-bae5d189846b.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/55235d04-51f9-46ec-8a31-eef2dcef0050/download) ([Detail](https://mdr.nims.go.jp/filesets/55235d04-51f9-46ec-8a31-eef2dcef0050.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e2973643-0757-4de3-a78c-b49615ed74af/download) ([Detail](https://mdr.nims.go.jp/filesets/e2973643-0757-4de3-a78c-b49615ed74af.md))

## Id

b72a3d38-9d1d-45ce-be6e-076a6126c10f

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-12271

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:08:34.893326Z

## Updated at

2023-05-14T09:35:07.843154Z

## Published at

2023-05-14T15:08:16.624278Z

## 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 MgSeO3 / Pnma (62) / materials id 12271
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for MgSeO3 / Pnma (62)
    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: MgSeO3
  schema: not_defined
- subject: Pnma (62)
  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-12271/
  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: MgSeO3
  description: MgSeO3
  identifier: mp-12271

## Chemical composition

- identifier: mp-12271
  description: MgSeO3, Z=4

## Structure for specimen

- description: MgSeO3 / Pnma (62)
  category_description: MgSeO3 / Pnma (62)

## 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: 1ab564c8-19ff-4010-95b1-4ecd8c7e74fc
  filename: band_structure.png
  content_type: image/png
  size: 90515
  md5: 611c8e4cd69e70eda342b8200861311f
- id: 04d26b3b-3813-489f-b543-032307d4a238
  filename: projected_dos.png
  content_type: image/png
  size: 54758
  md5: d3e697dab7a8eec411824babea328c5e
- id: 68749901-c08d-4b48-bd78-fbe9985a3d1d
  filename: thermal_properties.png
  content_type: image/png
  size: 28116
  md5: 1e40225e3ec857d96287914afe792e7e
- id: 154cfe29-aeb0-412b-9ed5-bae5d189846b
  filename: total_dos.png
  content_type: image/png
  size: 26808
  md5: 820b447b5848faa1400b9981fc5ab91f
- id: 55235d04-51f9-46ec-8a31-eef2dcef0050
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 15028
  md5: 597bf7c0df5154b9416ba8a10e4a4706
- id: e2973643-0757-4de3-a78c-b49615ed74af
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 924
  md5: 2824a56a45c816f63e4dde717ef4e301

## Thumbnail

fileset_id: 1ab564c8-19ff-4010-95b1-4ecd8c7e74fc
filename: band_structure.png