# Ab-initio phonon calculation for NaNbO3 / Cmcm (63) / materials id 559354

https://mdr.nims.go.jp/datasets/7943d755-9bda-48bc-8785-8aa5659ca6bb

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/8720a195-9c1b-4938-b900-b8be96c6b2bf/download) ([Detail](https://mdr.nims.go.jp/filesets/8720a195-9c1b-4938-b900-b8be96c6b2bf.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/d29940b4-5f95-4b55-a15f-c70ea49bd30b/download) ([Detail](https://mdr.nims.go.jp/filesets/d29940b4-5f95-4b55-a15f-c70ea49bd30b.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/4655c321-e3dd-46b1-b879-56705fa60196/download) ([Detail](https://mdr.nims.go.jp/filesets/4655c321-e3dd-46b1-b879-56705fa60196.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/fc8a2c0e-3fa0-4731-9693-96118eff0560/download) ([Detail](https://mdr.nims.go.jp/filesets/fc8a2c0e-3fa0-4731-9693-96118eff0560.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fcd1274d-c4d6-418e-9e3f-708f8d2bac84/download) ([Detail](https://mdr.nims.go.jp/filesets/fcd1274d-c4d6-418e-9e3f-708f8d2bac84.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0e5146f5-f0fe-4aaa-91ed-aaecb85dd1df/download) ([Detail](https://mdr.nims.go.jp/filesets/0e5146f5-f0fe-4aaa-91ed-aaecb85dd1df.md))

## Id

7943d755-9bda-48bc-8785-8aa5659ca6bb

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-559354

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:13:53.592666Z

## Updated at

2023-05-14T09:58:44.930062Z

## Published at

2023-05-14T15:01:37.374510Z

## 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 NaNbO3 / Cmcm (63) / materials id 559354
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for NaNbO3 / Cmcm (63)
    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: NaNbO3
  schema: not_defined
- subject: Cmcm (63)
  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-559354/
  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: NaNbO3
  description: NaNbO3
  identifier: mp-559354

## Chemical composition

- identifier: mp-559354
  description: NaNbO3, Z=8

## Structure for specimen

- description: NaNbO3 / Cmcm (63)
  category_description: NaNbO3 / Cmcm (63)

## 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: 8720a195-9c1b-4938-b900-b8be96c6b2bf
  filename: band_structure.png
  content_type: image/png
  size: 135097
  md5: 75b4bd85027d9850001bb9e0a0c054a1
- id: d29940b4-5f95-4b55-a15f-c70ea49bd30b
  filename: projected_dos.png
  content_type: image/png
  size: 46338
  md5: ad13bf31e4f39cfec0720224146d8af9
- id: 4655c321-e3dd-46b1-b879-56705fa60196
  filename: thermal_properties.png
  content_type: image/png
  size: 25921
  md5: 0c11f8695eb8dc142d2753915595943b
- id: fc8a2c0e-3fa0-4731-9693-96118eff0560
  filename: total_dos.png
  content_type: image/png
  size: 21690
  md5: 0f81cae99f63c71ed94ac3d7ab2ff683
- id: fcd1274d-c4d6-418e-9e3f-708f8d2bac84
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 16048
  md5: 75a95bd73fdee6a3194c00f72b0988e2
- id: 0e5146f5-f0fe-4aaa-91ed-aaecb85dd1df
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 900
  md5: d3502c293f2afab631a26ae4151b55f0

## Thumbnail

fileset_id: 8720a195-9c1b-4938-b900-b8be96c6b2bf
filename: band_structure.png