# Ab-initio phonon calculation for NaTlO2 / R-3m (166) / materials id 3056

https://mdr.nims.go.jp/datasets/1133b29c-ae97-4861-a98d-813d5f4d77d9

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/033bf3fe-b36b-4405-8fa1-dc82cbb50658/download) ([Detail](https://mdr.nims.go.jp/filesets/033bf3fe-b36b-4405-8fa1-dc82cbb50658.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/2d9cb70e-9429-4554-ac57-863ed8cf4c1a/download) ([Detail](https://mdr.nims.go.jp/filesets/2d9cb70e-9429-4554-ac57-863ed8cf4c1a.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/2539acbb-c6a3-4fd7-9519-9d28610067ed/download) ([Detail](https://mdr.nims.go.jp/filesets/2539acbb-c6a3-4fd7-9519-9d28610067ed.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/495a0f61-a51f-45a6-b4c0-b5c7e212bdff/download) ([Detail](https://mdr.nims.go.jp/filesets/495a0f61-a51f-45a6-b4c0-b5c7e212bdff.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7e3eae62-eb76-4ff0-8017-41139c7addea/download) ([Detail](https://mdr.nims.go.jp/filesets/7e3eae62-eb76-4ff0-8017-41139c7addea.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ed66d50d-c58e-40cf-88c8-baa0e8eef9e0/download) ([Detail](https://mdr.nims.go.jp/filesets/ed66d50d-c58e-40cf-88c8-baa0e8eef9e0.md))

## Id

1133b29c-ae97-4861-a98d-813d5f4d77d9

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-3056

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:14:57.652641Z

## Updated at

2023-05-14T09:45:17.394579Z

## Published at

2023-05-14T14:37:19.172486Z

## 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 NaTlO2 / R-3m (166) / materials id 3056
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for NaTlO2 / R-3m (166)
    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: NaTlO2
  schema: not_defined
- subject: R-3m (166)
  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-3056/
  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: NaTlO2
  description: NaTlO2
  identifier: mp-3056

## Chemical composition

- identifier: mp-3056
  description: NaTlO2, Z=3

## Structure for specimen

- description: NaTlO2 / R-3m (166)
  category_description: NaTlO2 / R-3m (166)

## 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: 033bf3fe-b36b-4405-8fa1-dc82cbb50658
  filename: band_structure.png
  content_type: image/png
  size: 58299
  md5: 4ba1ee13b55de5329ab58a55b4f93c43
- id: 2d9cb70e-9429-4554-ac57-863ed8cf4c1a
  filename: projected_dos.png
  content_type: image/png
  size: 32359
  md5: 8af95e25a47bef6afa952a271bc2d2d4
- id: 2539acbb-c6a3-4fd7-9519-9d28610067ed
  filename: thermal_properties.png
  content_type: image/png
  size: 27239
  md5: df30d3ac94db1f9a647d68efdf2f3e38
- id: 495a0f61-a51f-45a6-b4c0-b5c7e212bdff
  filename: total_dos.png
  content_type: image/png
  size: 22613
  md5: eb224d7237b5bd993cb206c584cd8d89
- id: 7e3eae62-eb76-4ff0-8017-41139c7addea
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 6648
  md5: abbe25413549190a4df76bd3c8b8d433
- id: ed66d50d-c58e-40cf-88c8-baa0e8eef9e0
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 828
  md5: f7915213cf7cddb305e4c9ef2021998b

## Thumbnail

fileset_id: 033bf3fe-b36b-4405-8fa1-dc82cbb50658
filename: band_structure.png