# Ab-initio phonon calculation for CdSeO3 / Pnma (62) / materials id 9186

https://mdr.nims.go.jp/datasets/344203d9-2650-49de-8fd0-8f138f5bcb4e

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/d75838d2-f9a8-4b1d-bb62-92cbb6929e86/download) ([Detail](https://mdr.nims.go.jp/filesets/d75838d2-f9a8-4b1d-bb62-92cbb6929e86.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/217e3577-9091-4088-b176-9771cc6f14aa/download) ([Detail](https://mdr.nims.go.jp/filesets/217e3577-9091-4088-b176-9771cc6f14aa.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/a81ce262-7520-4903-8ea4-89f572124677/download) ([Detail](https://mdr.nims.go.jp/filesets/a81ce262-7520-4903-8ea4-89f572124677.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/724b9c5b-8929-4cdb-9d1a-f67da6249a1b/download) ([Detail](https://mdr.nims.go.jp/filesets/724b9c5b-8929-4cdb-9d1a-f67da6249a1b.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/16adfac2-872d-48bb-b359-0991b720ce59/download) ([Detail](https://mdr.nims.go.jp/filesets/16adfac2-872d-48bb-b359-0991b720ce59.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ecf70c01-8b99-40ea-9dce-32dae365af2b/download) ([Detail](https://mdr.nims.go.jp/filesets/ecf70c01-8b99-40ea-9dce-32dae365af2b.md))

## Id

344203d9-2650-49de-8fd0-8f138f5bcb4e

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-9186

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T06:02:22.276195Z

## Updated at

2023-05-14T09:59:08.557510Z

## Published at

2023-05-14T15:00:55.052584Z

## 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 CdSeO3 / Pnma (62) / materials id 9186
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for CdSeO3 / 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: CdSeO3
  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-9186/
  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: CdSeO3
  description: CdSeO3
  identifier: mp-9186

## Chemical composition

- identifier: mp-9186
  description: CdSeO3, Z=4

## Structure for specimen

- description: CdSeO3 / Pnma (62)
  category_description: CdSeO3 / 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: d75838d2-f9a8-4b1d-bb62-92cbb6929e86
  filename: band_structure.png
  content_type: image/png
  size: 82543
  md5: e13fba29c668400d53f8840a0e9fd1c9
- id: 217e3577-9091-4088-b176-9771cc6f14aa
  filename: projected_dos.png
  content_type: image/png
  size: 44046
  md5: 818070c116cc2baa6a94d379a404b085
- id: a81ce262-7520-4903-8ea4-89f572124677
  filename: thermal_properties.png
  content_type: image/png
  size: 26090
  md5: 32670c50e138722d972658e49ee749ff
- id: 724b9c5b-8929-4cdb-9d1a-f67da6249a1b
  filename: total_dos.png
  content_type: image/png
  size: 25131
  md5: dce8bad4860d5b1adda7d06b701e46a7
- id: 16adfac2-872d-48bb-b359-0991b720ce59
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 14800
  md5: 4052a94522eae0584f422640bd141e65
- id: ecf70c01-8b99-40ea-9dce-32dae365af2b
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 928
  md5: 3ef3d1dea121176d80203c6c3cc1b770

## Thumbnail

fileset_id: d75838d2-f9a8-4b1d-bb62-92cbb6929e86
filename: band_structure.png