# Ab-initio phonon calculation for NaTaO3 / Pm-3m (221) / materials id 4170

https://mdr.nims.go.jp/datasets/2e5bf077-9ebc-43f0-aaa0-17e0dd67dd04

## Download

- [band_structure.png](https://mdr.nims.go.jp/filesets/f2a184fd-c8e3-4566-9ee6-ec452372fdbb/download)
- [projected_dos.png](https://mdr.nims.go.jp/filesets/f0a1e85d-ca6a-40d8-9a05-dd7bdb6e09b9/download)
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/d77eb0d4-d45e-4e9d-85ad-fb352ed6159b/download)
- [total_dos.png](https://mdr.nims.go.jp/filesets/cac0040d-9321-404e-888a-9a25d23735a9/download)
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/571f698d-d38c-4ba3-a28c-fdb39f292e9b/download)
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f77da6dc-2a5b-4940-a90b-081953ea1f58/download)

## Id

2e5bf077-9ebc-43f0-aaa0-17e0dd67dd04

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-4170

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:27:42.785867Z

## Updated at

2023-05-14T09:50:24.912085Z

## Published at

2023-05-14T14:38:55.225887Z

## 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 NaTaO3 / Pm-3m (221) / materials id 4170
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for NaTaO3 / Pm-3m (221)
    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: NaTaO3
  schema: not_defined
- subject: Pm-3m (221)
  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-4170/
  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: NaTaO3
  description: NaTaO3
  identifier: mp-4170

## Chemical composition

- identifier: mp-4170
  description: NaTaO3, Z=1

## Structure for specimen

- description: NaTaO3 / Pm-3m (221)
  category_description: NaTaO3 / Pm-3m (221)

## 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: f2a184fd-c8e3-4566-9ee6-ec452372fdbb
  filename: band_structure.png
  content_type: image/png
  size: 48280
  md5: e595fa49281beccbd623f5ba01cf9aee
- id: f0a1e85d-ca6a-40d8-9a05-dd7bdb6e09b9
  filename: projected_dos.png
  content_type: image/png
  size: 26610
  md5: 6a69edfb1738e8a6798c714e6f1d0e76
- id: d77eb0d4-d45e-4e9d-85ad-fb352ed6159b
  filename: thermal_properties.png
  content_type: image/png
  size: 26042
  md5: e02301c9bf76ab5e30cde7f5f38a42dc
- id: cac0040d-9321-404e-888a-9a25d23735a9
  filename: total_dos.png
  content_type: image/png
  size: 19015
  md5: c941593ab2382ffc6516e0119c20e969
- id: 571f698d-d38c-4ba3-a28c-fdb39f292e9b
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 3468
  md5: 5587cc8a7bbd30978c93cd403a64dd98
- id: f77da6dc-2a5b-4940-a90b-081953ea1f58
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 736
  md5: 75223251eee902bff0e5f10052795270

## Thumbnail

fileset_id: f2a184fd-c8e3-4566-9ee6-ec452372fdbb
filename: band_structure.png