# Ab-initio phonon calculation for BaPSe3 / P2_1/c (14) / materials id 11008

https://mdr.nims.go.jp/datasets/04036cc0-cc94-41ce-ae7a-277e3da8d915

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/43f4e184-697b-4bd2-b26f-e0a2a5e930e1/download) ([Detail](https://mdr.nims.go.jp/filesets/43f4e184-697b-4bd2-b26f-e0a2a5e930e1.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/12cc6e4a-1e64-4524-a04b-89e2e139e747/download) ([Detail](https://mdr.nims.go.jp/filesets/12cc6e4a-1e64-4524-a04b-89e2e139e747.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/73cd5a9f-f270-4296-996b-9691a6730a4a/download) ([Detail](https://mdr.nims.go.jp/filesets/73cd5a9f-f270-4296-996b-9691a6730a4a.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/94d40416-2f6c-417a-9284-950bb2a229c1/download) ([Detail](https://mdr.nims.go.jp/filesets/94d40416-2f6c-417a-9284-950bb2a229c1.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cc394d5f-2ea9-4be3-8357-86d43833a73b/download) ([Detail](https://mdr.nims.go.jp/filesets/cc394d5f-2ea9-4be3-8357-86d43833a73b.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/456864cf-8fc9-4973-9c97-7ca8928db273/download) ([Detail](https://mdr.nims.go.jp/filesets/456864cf-8fc9-4973-9c97-7ca8928db273.md))

## Id

04036cc0-cc94-41ce-ae7a-277e3da8d915

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-11008

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:05:49.976816Z

## Updated at

2023-05-14T09:32:47.059772Z

## Published at

2023-05-14T15:07:53.599294Z

## 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 BaPSe3 / P2_1/c (14) / materials id 11008
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for BaPSe3 / P2_1/c (14)
    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: BaPSe3
  schema: not_defined
- subject: P2_1/c (14)
  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-11008/
  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: BaPSe3
  description: BaPSe3
  identifier: mp-11008

## Chemical composition

- identifier: mp-11008
  description: BaPSe3, Z=4

## Structure for specimen

- description: BaPSe3 / P2_1/c (14)
  category_description: BaPSe3 / P2_1/c (14)

## 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: 43f4e184-697b-4bd2-b26f-e0a2a5e930e1
  filename: band_structure.png
  content_type: image/png
  size: 48109
  md5: a79acd0af646a8301622fd99cd8d6c66
- id: 12cc6e4a-1e64-4524-a04b-89e2e139e747
  filename: projected_dos.png
  content_type: image/png
  size: 37095
  md5: a7f7793d54d0e38ec2912eaadeff003e
- id: 73cd5a9f-f270-4296-996b-9691a6730a4a
  filename: thermal_properties.png
  content_type: image/png
  size: 26744
  md5: 4bac988356cdf1e6aa8ec73fc7974acd
- id: 94d40416-2f6c-417a-9284-950bb2a229c1
  filename: total_dos.png
  content_type: image/png
  size: 24494
  md5: 6a76602316d0e68a0a5828cce52343f5
- id: cc394d5f-2ea9-4be3-8357-86d43833a73b
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 24140
  md5: f2017f987e925a66e6848968bcde5e10
- id: 456864cf-8fc9-4973-9c97-7ca8928db273
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 980
  md5: 8e9bfbf2198b03b6834fc872adb05ab1

## Thumbnail

fileset_id: 43f4e184-697b-4bd2-b26f-e0a2a5e930e1
filename: band_structure.png