# Ab-initio phonon calculation for NaTi2BiO6 / R3 (146) / materials id 39681

https://mdr.nims.go.jp/datasets/ef2cadbb-e1d1-4695-9b66-9696d83a8c87

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/dcb1cd36-e76d-4e3e-9b8e-bede5ddd66fd/download) ([Detail](https://mdr.nims.go.jp/filesets/dcb1cd36-e76d-4e3e-9b8e-bede5ddd66fd.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/f8a80628-22c2-4cc9-9715-c95a876feed6/download) ([Detail](https://mdr.nims.go.jp/filesets/f8a80628-22c2-4cc9-9715-c95a876feed6.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/40a63a52-31d4-4224-99e8-ddbcf6a9d7ba/download) ([Detail](https://mdr.nims.go.jp/filesets/40a63a52-31d4-4224-99e8-ddbcf6a9d7ba.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/a45487d0-ca73-482a-8995-a9665643e6ea/download) ([Detail](https://mdr.nims.go.jp/filesets/a45487d0-ca73-482a-8995-a9665643e6ea.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/99a99c63-6cce-401c-bdb3-d4df099012f1/download) ([Detail](https://mdr.nims.go.jp/filesets/99a99c63-6cce-401c-bdb3-d4df099012f1.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9e864353-7aff-48a1-8fd3-f5a9b9624ade/download) ([Detail](https://mdr.nims.go.jp/filesets/9e864353-7aff-48a1-8fd3-f5a9b9624ade.md))

## Id

ef2cadbb-e1d1-4695-9b66-9696d83a8c87

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-39681

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:26:20.573436Z

## Updated at

2023-05-14T09:49:09.591687Z

## Published at

2023-05-14T14:38:44.762290Z

## 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 NaTi2BiO6 / R3 (146) / materials id 39681
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for NaTi2BiO6 / R3 (146)
    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: NaTi2BiO6
  schema: not_defined
- subject: R3 (146)
  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-39681/
  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: NaTi2BiO6
  description: NaTi2BiO6
  identifier: mp-39681

## Chemical composition

- identifier: mp-39681
  description: NaTi2BiO6, Z=3

## Structure for specimen

- description: NaTi2BiO6 / R3 (146)
  category_description: NaTi2BiO6 / R3 (146)

## 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: dcb1cd36-e76d-4e3e-9b8e-bede5ddd66fd
  filename: band_structure.png
  content_type: image/png
  size: 61100
  md5: 11737b128c2d5d7976aa8c56e7dfe749
- id: f8a80628-22c2-4cc9-9715-c95a876feed6
  filename: projected_dos.png
  content_type: image/png
  size: 42413
  md5: ce9a87661c180ab5ca9e73cebd75a270
- id: 40a63a52-31d4-4224-99e8-ddbcf6a9d7ba
  filename: thermal_properties.png
  content_type: image/png
  size: 29122
  md5: 9de7ace80dcf833c522e7244c2ea8af6
- id: a45487d0-ca73-482a-8995-a9665643e6ea
  filename: total_dos.png
  content_type: image/png
  size: 26814
  md5: 04ae1fbbaf8dcf07f0006e776ada1376
- id: 99a99c63-6cce-401c-bdb3-d4df099012f1
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 34880
  md5: 810466dccae8995acd5e4b4499fdee61
- id: 9e864353-7aff-48a1-8fd3-f5a9b9624ade
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1112
  md5: 58e5d8565b099df1aeedb2ed1bf89570

## Thumbnail

fileset_id: dcb1cd36-e76d-4e3e-9b8e-bede5ddd66fd
filename: band_structure.png