# Ab-initio phonon calculation for Ba2B5ClO9 / Pnn2 (34) / materials id 555742

https://mdr.nims.go.jp/datasets/83f79e22-350e-4fae-8eca-f3d386bf4f5e

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/6cb1f17b-b2fc-4192-8d91-b60883ee0428/download) ([Detail](https://mdr.nims.go.jp/filesets/6cb1f17b-b2fc-4192-8d91-b60883ee0428.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/d55d6e05-70e1-4022-b5db-dcdcaf9e2f2b/download) ([Detail](https://mdr.nims.go.jp/filesets/d55d6e05-70e1-4022-b5db-dcdcaf9e2f2b.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/e9bbd6d6-a318-46f8-9920-e93065d35fd5/download) ([Detail](https://mdr.nims.go.jp/filesets/e9bbd6d6-a318-46f8-9920-e93065d35fd5.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/a985cf02-820b-4bc9-9300-fb92c88d62f3/download) ([Detail](https://mdr.nims.go.jp/filesets/a985cf02-820b-4bc9-9300-fb92c88d62f3.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6080794f-8edc-4255-8311-d8fb3d9d0879/download) ([Detail](https://mdr.nims.go.jp/filesets/6080794f-8edc-4255-8311-d8fb3d9d0879.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/97aa58ec-27b5-440a-b371-ebe37038e2e8/download) ([Detail](https://mdr.nims.go.jp/filesets/97aa58ec-27b5-440a-b371-ebe37038e2e8.md))

## Id

83f79e22-350e-4fae-8eca-f3d386bf4f5e

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-555742

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:56:19.750358Z

## Updated at

2023-05-14T09:48:01.970858Z

## Published at

2023-05-14T14:41:58.862041Z

## 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 Ba2B5ClO9 / Pnn2 (34) / materials id 555742
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Ba2B5ClO9 / Pnn2 (34)
    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: Ba2B5ClO9
  schema: not_defined
- subject: Pnn2 (34)
  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-555742/
  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: Ba2B5ClO9
  description: Ba2B5ClO9
  identifier: mp-555742

## Chemical composition

- identifier: mp-555742
  description: Ba2B5ClO9, Z=4

## Structure for specimen

- description: Ba2B5ClO9 / Pnn2 (34)
  category_description: Ba2B5ClO9 / Pnn2 (34)

## 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: 6cb1f17b-b2fc-4192-8d91-b60883ee0428
  filename: band_structure.png
  content_type: image/png
  size: 87147
  md5: ed6bfc0cae0e0affffea208b40682216
- id: d55d6e05-70e1-4022-b5db-dcdcaf9e2f2b
  filename: projected_dos.png
  content_type: image/png
  size: 45405
  md5: 587131b7fe695c741a304d59486f0ee6
- id: e9bbd6d6-a318-46f8-9920-e93065d35fd5
  filename: thermal_properties.png
  content_type: image/png
  size: 28171
  md5: 2f375807028a7433ab4f94d74591f95b
- id: a985cf02-820b-4bc9-9300-fb92c88d62f3
  filename: total_dos.png
  content_type: image/png
  size: 28703
  md5: c2d424d91f7de8321395f67d9b4e9356
- id: 6080794f-8edc-4255-8311-d8fb3d9d0879
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 138860
  md5: c81e42213c15f1779798d4a0f58a65c5
- id: 97aa58ec-27b5-440a-b371-ebe37038e2e8
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1452
  md5: f42847e5ba1c6a5c3de76682bbf8ace9

## Thumbnail

fileset_id: 6cb1f17b-b2fc-4192-8d91-b60883ee0428
filename: band_structure.png