# Ab-initio phonon calculation for Sr3TaAs3O / Pnma (62) / materials id 18199

https://mdr.nims.go.jp/datasets/8011f37d-f0cb-4bdc-9c37-fe57a2949d2d

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/81935656-1f53-4a8c-8c6f-ed4308033017/download) ([Detail](https://mdr.nims.go.jp/filesets/81935656-1f53-4a8c-8c6f-ed4308033017.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/d02e77f1-89fc-4ccc-aec4-f6702623640e/download) ([Detail](https://mdr.nims.go.jp/filesets/d02e77f1-89fc-4ccc-aec4-f6702623640e.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/537429ea-1c17-4d70-ab70-a89aaa6c0de1/download) ([Detail](https://mdr.nims.go.jp/filesets/537429ea-1c17-4d70-ab70-a89aaa6c0de1.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/8999ec0e-c66f-4a91-83d0-aa2e42a97268/download) ([Detail](https://mdr.nims.go.jp/filesets/8999ec0e-c66f-4a91-83d0-aa2e42a97268.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c2a40720-09cf-4e2b-85a9-6947be1e13e7/download) ([Detail](https://mdr.nims.go.jp/filesets/c2a40720-09cf-4e2b-85a9-6947be1e13e7.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9c5f8c8c-ca9b-44fd-aa09-60b67366726a/download) ([Detail](https://mdr.nims.go.jp/filesets/9c5f8c8c-ca9b-44fd-aa09-60b67366726a.md))

## Id

8011f37d-f0cb-4bdc-9c37-fe57a2949d2d

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-18199

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:30:39.649546Z

## Updated at

2023-05-14T09:34:56.903083Z

## Published at

2023-05-14T15:11:44.210892Z

## 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 Sr3TaAs3O / Pnma (62) / materials id 18199
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Sr3TaAs3O / Pnma (62)
    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: Sr3TaAs3O
  schema: not_defined
- subject: Pnma (62)
  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-18199/
  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: Sr3TaAs3O
  description: Sr3TaAs3O
  identifier: mp-18199

## Chemical composition

- identifier: mp-18199
  description: Sr3TaAs3O, Z=4

## Structure for specimen

- description: Sr3TaAs3O / Pnma (62)
  category_description: Sr3TaAs3O / Pnma (62)

## 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: 81935656-1f53-4a8c-8c6f-ed4308033017
  filename: band_structure.png
  content_type: image/png
  size: 42076
  md5: 3f242d0de7c3379832d27f6131ccbe2a
- id: d02e77f1-89fc-4ccc-aec4-f6702623640e
  filename: projected_dos.png
  content_type: image/png
  size: 37739
  md5: fee60ff7863412c6ce05c073a1bbb6f3
- id: 537429ea-1c17-4d70-ab70-a89aaa6c0de1
  filename: thermal_properties.png
  content_type: image/png
  size: 25377
  md5: c7c93b99b2f58dd70176a990e1c39c80
- id: 8999ec0e-c66f-4a91-83d0-aa2e42a97268
  filename: total_dos.png
  content_type: image/png
  size: 22166
  md5: 1a8de06c72b521c4324bfc2ca87fbec0
- id: c2a40720-09cf-4e2b-85a9-6947be1e13e7
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 32652
  md5: 814b0656153306f323cda1c452992536
- id: 9c5f8c8c-ca9b-44fd-aa09-60b67366726a
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 996
  md5: 5c3ed287ec103f4a5525328769965147

## Thumbnail

fileset_id: 81935656-1f53-4a8c-8c6f-ed4308033017
filename: band_structure.png