# Ab-initio phonon calculation for BaH8O5 / Pnma (62) / materials id 28587

https://mdr.nims.go.jp/datasets/45308ff6-dc68-40ea-8053-4c9be83d38d6

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/03c5f85e-4dfb-4c0e-8437-7fb8cfab8d5f/download) ([Detail](https://mdr.nims.go.jp/filesets/03c5f85e-4dfb-4c0e-8437-7fb8cfab8d5f.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/6ecc6c88-0b92-4a2e-9e68-102486810e88/download) ([Detail](https://mdr.nims.go.jp/filesets/6ecc6c88-0b92-4a2e-9e68-102486810e88.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/86aa0adc-bb43-4d2f-b40c-a5bd1e557e1b/download) ([Detail](https://mdr.nims.go.jp/filesets/86aa0adc-bb43-4d2f-b40c-a5bd1e557e1b.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/7a06f343-c561-495c-83d7-b0444cb64bff/download) ([Detail](https://mdr.nims.go.jp/filesets/7a06f343-c561-495c-83d7-b0444cb64bff.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d212622e-dd5a-411b-8e22-03c4f847dbdc/download) ([Detail](https://mdr.nims.go.jp/filesets/d212622e-dd5a-411b-8e22-03c4f847dbdc.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9626569b-eb68-4e10-95b1-fe61df2b187d/download) ([Detail](https://mdr.nims.go.jp/filesets/9626569b-eb68-4e10-95b1-fe61df2b187d.md))

## Id

45308ff6-dc68-40ea-8053-4c9be83d38d6

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-28587

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:01:58.388250Z

## Updated at

2023-05-14T09:44:19.217772Z

## Published at

2023-05-14T14:50:27.388193Z

## 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 BaH8O5 / Pnma (62) / materials id 28587
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for BaH8O5 / 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: BaH8O5
  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-28587/
  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: BaH8O5
  description: BaH8O5
  identifier: mp-28587

## Chemical composition

- identifier: mp-28587
  description: BaH8O5, Z=4

## Structure for specimen

- description: BaH8O5 / Pnma (62)
  category_description: BaH8O5 / 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: 03c5f85e-4dfb-4c0e-8437-7fb8cfab8d5f
  filename: band_structure.png
  content_type: image/png
  size: 50479
  md5: 51fa288876d4037bf3584d192c766c3d
- id: 6ecc6c88-0b92-4a2e-9e68-102486810e88
  filename: projected_dos.png
  content_type: image/png
  size: 39438
  md5: 2153e34c79a65e569160099a09f830f2
- id: 86aa0adc-bb43-4d2f-b40c-a5bd1e557e1b
  filename: thermal_properties.png
  content_type: image/png
  size: 29849
  md5: 21d58cb7dca5e2eb85540b42f29d6270
- id: 7a06f343-c561-495c-83d7-b0444cb64bff
  filename: total_dos.png
  content_type: image/png
  size: 24698
  md5: 8a89e477f3e1c7dbf2f6c1bce23dec9e
- id: d212622e-dd5a-411b-8e22-03c4f847dbdc
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 48192
  md5: 3c418d0e9d76ab3fd515caf616b1b021
- id: 9626569b-eb68-4e10-95b1-fe61df2b187d
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1144
  md5: 39316c6d29dd484f7404fedc23b9bf3e

## Thumbnail

fileset_id: 03c5f85e-4dfb-4c0e-8437-7fb8cfab8d5f
filename: band_structure.png