# Ab-initio phonon calculation for SrTaNO2 / I4/mcm (140) / materials id 552454

https://mdr.nims.go.jp/datasets/c0766751-695a-4545-b319-7d67a1fd7ef9

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/178574a5-febd-408e-85df-e3fc07f17d99/download) ([Detail](https://mdr.nims.go.jp/filesets/178574a5-febd-408e-85df-e3fc07f17d99.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/5a5acffb-0f7c-4a78-968a-29db0da776ff/download) ([Detail](https://mdr.nims.go.jp/filesets/5a5acffb-0f7c-4a78-968a-29db0da776ff.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/96362d3e-392e-4585-abb1-5a152fc131c5/download) ([Detail](https://mdr.nims.go.jp/filesets/96362d3e-392e-4585-abb1-5a152fc131c5.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/60f62d02-85f0-4762-adb1-f82aae195134/download) ([Detail](https://mdr.nims.go.jp/filesets/60f62d02-85f0-4762-adb1-f82aae195134.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/74e5a388-d1e6-463d-981d-9d3378d78d0d/download) ([Detail](https://mdr.nims.go.jp/filesets/74e5a388-d1e6-463d-981d-9d3378d78d0d.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6683dbd6-7efb-469d-989e-8f79ea114742/download) ([Detail](https://mdr.nims.go.jp/filesets/6683dbd6-7efb-469d-989e-8f79ea114742.md))

## Id

c0766751-695a-4545-b319-7d67a1fd7ef9

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-552454

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:46:30.378457Z

## Updated at

2023-05-14T09:51:58.316144Z

## Published at

2023-05-14T14:40:40.896143Z

## 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 SrTaNO2 / I4/mcm (140) / materials id 552454
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for SrTaNO2 / I4/mcm (140)
    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: SrTaNO2
  schema: not_defined
- subject: I4/mcm (140)
  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-552454/
  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: SrTaNO2
  description: SrTaNO2
  identifier: mp-552454

## Chemical composition

- identifier: mp-552454
  description: SrTaNO2, Z=4

## Structure for specimen

- description: SrTaNO2 / I4/mcm (140)
  category_description: SrTaNO2 / I4/mcm (140)

## 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: 178574a5-febd-408e-85df-e3fc07f17d99
  filename: band_structure.png
  content_type: image/png
  size: 70069
  md5: 248f3ffd872200785b7380a0b9e7c2c4
- id: 5a5acffb-0f7c-4a78-968a-29db0da776ff
  filename: projected_dos.png
  content_type: image/png
  size: 38562
  md5: 738e6d618d703d334cf64756d9fd598d
- id: 96362d3e-392e-4585-abb1-5a152fc131c5
  filename: thermal_properties.png
  content_type: image/png
  size: 28377
  md5: b74c191161fadb2ceade5d6c05a67257
- id: 60f62d02-85f0-4762-adb1-f82aae195134
  filename: total_dos.png
  content_type: image/png
  size: 22372
  md5: 4923ef7e5436dae85d5d70bbce7396fa
- id: 74e5a388-d1e6-463d-981d-9d3378d78d0d
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 6380
  md5: 9cea6a59c91da91b7ebca8ff6b0e1eb1
- id: 6683dbd6-7efb-469d-989e-8f79ea114742
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 836
  md5: a72fcc55810c03f593ec091352846d9f

## Thumbnail

fileset_id: 178574a5-febd-408e-85df-e3fc07f17d99
filename: band_structure.png