# Ab-initio phonon calculation for BaH2Cl2O7 / C2/c (15) / materials id 24421

https://mdr.nims.go.jp/datasets/96ebb965-41ea-4fcc-a64b-422f09cc180c

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/954c23e2-3b36-47b0-aeff-d4b4edb9344d/download) ([Detail](https://mdr.nims.go.jp/filesets/954c23e2-3b36-47b0-aeff-d4b4edb9344d.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/f1332782-54e7-476b-a2f9-38c7322b283f/download) ([Detail](https://mdr.nims.go.jp/filesets/f1332782-54e7-476b-a2f9-38c7322b283f.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/05df16f6-7c14-4f37-a4e4-c91cdb1b7bb7/download) ([Detail](https://mdr.nims.go.jp/filesets/05df16f6-7c14-4f37-a4e4-c91cdb1b7bb7.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/85971452-c36f-4a89-b923-4c6b791d2f1d/download) ([Detail](https://mdr.nims.go.jp/filesets/85971452-c36f-4a89-b923-4c6b791d2f1d.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ddabbfd4-4283-48ad-9cd0-0e2cb41eeeb0/download) ([Detail](https://mdr.nims.go.jp/filesets/ddabbfd4-4283-48ad-9cd0-0e2cb41eeeb0.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b6979399-ee01-4972-9a1c-2bfc55541529/download) ([Detail](https://mdr.nims.go.jp/filesets/b6979399-ee01-4972-9a1c-2bfc55541529.md))

## Id

96ebb965-41ea-4fcc-a64b-422f09cc180c

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-24421

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:49:17.218719Z

## Updated at

2023-05-14T09:46:01.990244Z

## Published at

2023-05-14T14:36:42.093736Z

## 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 BaH2Cl2O7 / C2/c (15) / materials id 24421
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for BaH2Cl2O7 / C2/c (15)
    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: BaH2Cl2O7
  schema: not_defined
- subject: C2/c (15)
  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-24421/
  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: BaH2Cl2O7
  description: BaH2Cl2O7
  identifier: mp-24421

## Chemical composition

- identifier: mp-24421
  description: BaH2Cl2O7, Z=4

## Structure for specimen

- description: BaH2Cl2O7 / C2/c (15)
  category_description: BaH2Cl2O7 / C2/c (15)

## 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

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  filename: band_structure.png
  content_type: image/png
  size: 28593
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  filename: projected_dos.png
  content_type: image/png
  size: 26453
  md5: db790f1b726488aa6af3c9432bab7510
- id: 05df16f6-7c14-4f37-a4e4-c91cdb1b7bb7
  filename: thermal_properties.png
  content_type: image/png
  size: 26639
  md5: 9b348b1fd2c47b947d95a5b5316ec8cb
- id: 85971452-c36f-4a89-b923-4c6b791d2f1d
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  content_type: image/png
  size: 20775
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- id: ddabbfd4-4283-48ad-9cd0-0e2cb41eeeb0
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 36000
  md5: 55f06cd3a1f39ec7a486ab3e6beba5ea
- id: b6979399-ee01-4972-9a1c-2bfc55541529
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1108
  md5: bd7cb372b5ad86db524451723f708057

## Thumbnail

fileset_id: 954c23e2-3b36-47b0-aeff-d4b4edb9344d
filename: band_structure.png