# Ab-initio phonon calculation for K3NbO8 / I-42m (121) / materials id 14175

https://mdr.nims.go.jp/datasets/6b46163c-6ea3-46ba-8c65-e222ab4a07d4

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/6de96887-6c0c-4030-9b9c-ef25bfdd6f8e/download) ([Detail](https://mdr.nims.go.jp/filesets/6de96887-6c0c-4030-9b9c-ef25bfdd6f8e.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/f3aadd6c-db70-4c92-93fa-2f5aa1d4fde1/download) ([Detail](https://mdr.nims.go.jp/filesets/f3aadd6c-db70-4c92-93fa-2f5aa1d4fde1.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/55c92a11-feda-43fe-8b63-7a2770b6b124/download) ([Detail](https://mdr.nims.go.jp/filesets/55c92a11-feda-43fe-8b63-7a2770b6b124.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/fd5be0ac-3bc7-4298-8bd3-c87d09c6e08f/download) ([Detail](https://mdr.nims.go.jp/filesets/fd5be0ac-3bc7-4298-8bd3-c87d09c6e08f.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3a070cb0-afb4-4cc3-bfe9-d2f444917f67/download) ([Detail](https://mdr.nims.go.jp/filesets/3a070cb0-afb4-4cc3-bfe9-d2f444917f67.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/408ec309-c3a7-4786-8664-56da2f3f5895/download) ([Detail](https://mdr.nims.go.jp/filesets/408ec309-c3a7-4786-8664-56da2f3f5895.md))

## Id

6b46163c-6ea3-46ba-8c65-e222ab4a07d4

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-14175

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:14:17.205593Z

## Updated at

2023-05-14T09:35:44.387470Z

## Published at

2023-05-14T15:09:01.560261Z

## 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 K3NbO8 / I-42m (121) / materials id 14175
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for K3NbO8 / I-42m (121)
    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: K3NbO8
  schema: not_defined
- subject: I-42m (121)
  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-14175/
  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: K3NbO8
  description: K3NbO8
  identifier: mp-14175

## Chemical composition

- identifier: mp-14175
  description: K3NbO8, Z=2

## Structure for specimen

- description: K3NbO8 / I-42m (121)
  category_description: K3NbO8 / I-42m (121)

## 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: 6de96887-6c0c-4030-9b9c-ef25bfdd6f8e
  filename: band_structure.png
  content_type: image/png
  size: 46697
  md5: f9cd68dd1fb898d6bb9ca41ba21dfaa3
- id: f3aadd6c-db70-4c92-93fa-2f5aa1d4fde1
  filename: projected_dos.png
  content_type: image/png
  size: 40387
  md5: 2fa98270561f8c0926d4e035665574cb
- id: 55c92a11-feda-43fe-8b63-7a2770b6b124
  filename: thermal_properties.png
  content_type: image/png
  size: 26877
  md5: cb096ac54c48798c5bec29c315c41ef9
- id: fd5be0ac-3bc7-4298-8bd3-c87d09c6e08f
  filename: total_dos.png
  content_type: image/png
  size: 23289
  md5: 3a3187c2c5f9da293b2b2ca4fef17fc8
- id: 3a070cb0-afb4-4cc3-bfe9-d2f444917f67
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 12480
  md5: 9781b9af48d98fe40f89a4a507ef5ba1
- id: 408ec309-c3a7-4786-8664-56da2f3f5895
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 928
  md5: 92c4c5555a787f0d515e631417aa0159

## Thumbnail

fileset_id: 6de96887-6c0c-4030-9b9c-ef25bfdd6f8e
filename: band_structure.png