# Ab-initio phonon calculation for NaI3O8 / P-4 (81) / materials id 559065

https://mdr.nims.go.jp/datasets/40cf9e11-6fc8-4d91-b887-b97627c06411

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/4fa02fe6-aef7-49a6-9791-6026b793509a/download) ([Detail](https://mdr.nims.go.jp/filesets/4fa02fe6-aef7-49a6-9791-6026b793509a.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/85eb93b7-217c-4fb4-841c-791e13c9de60/download) ([Detail](https://mdr.nims.go.jp/filesets/85eb93b7-217c-4fb4-841c-791e13c9de60.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/6aa25408-3aa3-4d96-ae6e-fcebdb444331/download) ([Detail](https://mdr.nims.go.jp/filesets/6aa25408-3aa3-4d96-ae6e-fcebdb444331.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/f2e8e5ea-d4ec-42d6-a68d-aa8bfa465645/download) ([Detail](https://mdr.nims.go.jp/filesets/f2e8e5ea-d4ec-42d6-a68d-aa8bfa465645.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f10b23f7-67d7-4b9d-b8f4-d60f6228fe26/download) ([Detail](https://mdr.nims.go.jp/filesets/f10b23f7-67d7-4b9d-b8f4-d60f6228fe26.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/03b2e9da-1e93-4feb-8ded-a7b0aece415e/download) ([Detail](https://mdr.nims.go.jp/filesets/03b2e9da-1e93-4feb-8ded-a7b0aece415e.md))

## Id

40cf9e11-6fc8-4d91-b887-b97627c06411

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-559065

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:12:34.943248Z

## Updated at

2023-05-14T09:58:14.325968Z

## Published at

2023-05-14T14:44:21.298198Z

## 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 NaI3O8 / P-4 (81) / materials id 559065
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for NaI3O8 / P-4 (81)
    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: NaI3O8
  schema: not_defined
- subject: P-4 (81)
  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-559065/
  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: NaI3O8
  description: NaI3O8
  identifier: mp-559065

## Chemical composition

- identifier: mp-559065
  description: NaI3O8, Z=2

## Structure for specimen

- description: NaI3O8 / P-4 (81)
  category_description: NaI3O8 / P-4 (81)

## 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: 4fa02fe6-aef7-49a6-9791-6026b793509a
  filename: band_structure.png
  content_type: image/png
  size: 75728
  md5: 9b3a7dd63b0f413dbee12a298c942604
- id: 85eb93b7-217c-4fb4-841c-791e13c9de60
  filename: projected_dos.png
  content_type: image/png
  size: 55081
  md5: 65c6303903d6d5009488c10da4e7d4d4
- id: 6aa25408-3aa3-4d96-ae6e-fcebdb444331
  filename: thermal_properties.png
  content_type: image/png
  size: 27076
  md5: 832607cf82423d5eda576d4d5315d7a4
- id: f2e8e5ea-d4ec-42d6-a68d-aa8bfa465645
  filename: total_dos.png
  content_type: image/png
  size: 28802
  md5: 638d0e6cd2e50ceb399a0bf064522666
- id: f10b23f7-67d7-4b9d-b8f4-d60f6228fe26
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 20540
  md5: a0e1de5313f163c8ec29d57ddce93356
- id: 03b2e9da-1e93-4feb-8ded-a7b0aece415e
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1024
  md5: dba27394a987e3b560a246f626965c1a

## Thumbnail

fileset_id: 4fa02fe6-aef7-49a6-9791-6026b793509a
filename: band_structure.png