# Ab-initio phonon calculation for NbInO4 / P2/c (13) / materials id 9595

https://mdr.nims.go.jp/datasets/241bac19-731b-467c-9c55-87af3bfc79ef

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/1695b02c-b49b-4a71-9425-74288fd69596/download) ([Detail](https://mdr.nims.go.jp/filesets/1695b02c-b49b-4a71-9425-74288fd69596.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/250e8af7-89df-4eb2-9c15-76548bc806f9/download) ([Detail](https://mdr.nims.go.jp/filesets/250e8af7-89df-4eb2-9c15-76548bc806f9.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/593fa246-0177-4ba2-9d97-60b2b1778e2f/download) ([Detail](https://mdr.nims.go.jp/filesets/593fa246-0177-4ba2-9d97-60b2b1778e2f.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/104efce9-4ec2-4f90-918c-f6ae2be0e411/download) ([Detail](https://mdr.nims.go.jp/filesets/104efce9-4ec2-4f90-918c-f6ae2be0e411.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/98f6b43b-a175-419c-b9d0-0069632de42f/download) ([Detail](https://mdr.nims.go.jp/filesets/98f6b43b-a175-419c-b9d0-0069632de42f.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0d284fb3-df0c-4741-962a-f617bf6ae34f/download) ([Detail](https://mdr.nims.go.jp/filesets/0d284fb3-df0c-4741-962a-f617bf6ae34f.md))

## Id

241bac19-731b-467c-9c55-87af3bfc79ef

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-9595

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T06:05:24.076455Z

## Updated at

2023-05-14T10:01:13.044734Z

## Published at

2023-05-14T15:01:13.030618Z

## 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 NbInO4 / P2/c (13) / materials id 9595
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for NbInO4 / P2/c (13)
    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: NbInO4
  schema: not_defined
- subject: P2/c (13)
  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-9595/
  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: NbInO4
  description: NbInO4
  identifier: mp-9595

## Chemical composition

- identifier: mp-9595
  description: NbInO4, Z=2

## Structure for specimen

- description: NbInO4 / P2/c (13)
  category_description: NbInO4 / P2/c (13)

## 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: 1695b02c-b49b-4a71-9425-74288fd69596
  filename: band_structure.png
  content_type: image/png
  size: 94478
  md5: d09a9d405ce81256d3cd27700d8be8b7
- id: 250e8af7-89df-4eb2-9c15-76548bc806f9
  filename: projected_dos.png
  content_type: image/png
  size: 58152
  md5: 5dc137866d0d03b2b98f83c1ae82b8b0
- id: 593fa246-0177-4ba2-9d97-60b2b1778e2f
  filename: thermal_properties.png
  content_type: image/png
  size: 27019
  md5: 0d04e9be1cb1b94f44c12bf573adb5b1
- id: 104efce9-4ec2-4f90-918c-f6ae2be0e411
  filename: total_dos.png
  content_type: image/png
  size: 27310
  md5: 86fd8dd90897e7cb0f268155a6b34de0
- id: 98f6b43b-a175-419c-b9d0-0069632de42f
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 29096
  md5: d0add0c7325e7f8fbcfc5d2c7fdee0c1
- id: 0d284fb3-df0c-4741-962a-f617bf6ae34f
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 876
  md5: 6c7b144c47fb872af942a9cc6a10e951

## Thumbnail

fileset_id: 1695b02c-b49b-4a71-9425-74288fd69596
filename: band_structure.png