# Ab-initio phonon calculation for HPbIO / Pnma (62) / materials id 697084

https://mdr.nims.go.jp/datasets/5366f450-c8d9-49fd-999b-311c51e22bcd

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/85be6ae9-1122-4fee-8b5b-ee86aa45ba54/download) ([Detail](https://mdr.nims.go.jp/filesets/85be6ae9-1122-4fee-8b5b-ee86aa45ba54.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/233e4853-7c6b-49ef-9bbc-7e08b169ff5f/download) ([Detail](https://mdr.nims.go.jp/filesets/233e4853-7c6b-49ef-9bbc-7e08b169ff5f.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/760a58cf-e875-4aed-bbbd-ef6d28df953e/download) ([Detail](https://mdr.nims.go.jp/filesets/760a58cf-e875-4aed-bbbd-ef6d28df953e.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/c8b98aad-b667-4064-8ea6-9fe8d403971b/download) ([Detail](https://mdr.nims.go.jp/filesets/c8b98aad-b667-4064-8ea6-9fe8d403971b.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0491e09c-a155-4557-a42a-bf488db5dca6/download) ([Detail](https://mdr.nims.go.jp/filesets/0491e09c-a155-4557-a42a-bf488db5dca6.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/96b2f4a9-216f-4d36-9600-0d9372be8d4d/download) ([Detail](https://mdr.nims.go.jp/filesets/96b2f4a9-216f-4d36-9600-0d9372be8d4d.md))

## Id

5366f450-c8d9-49fd-999b-311c51e22bcd

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-697084

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:11:28.896599Z

## Updated at

2023-05-14T10:00:33.806026Z

## Published at

2023-05-14T14:55:37.769130Z

## 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 HPbIO / Pnma (62) / materials id 697084
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for HPbIO / 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: HPbIO
  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-697084/
  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: HPbIO
  description: HPbIO
  identifier: mp-697084

## Chemical composition

- identifier: mp-697084
  description: HPbIO, Z=4

## Structure for specimen

- description: HPbIO / Pnma (62)
  category_description: HPbIO / 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: 85be6ae9-1122-4fee-8b5b-ee86aa45ba54
  filename: band_structure.png
  content_type: image/png
  size: 21870
  md5: a9387c754762056776af42d9e1a20635
- id: 233e4853-7c6b-49ef-9bbc-7e08b169ff5f
  filename: projected_dos.png
  content_type: image/png
  size: 25844
  md5: 6dfd2469f6e6ad8c0cc5f952673cfac9
- id: 760a58cf-e875-4aed-bbbd-ef6d28df953e
  filename: thermal_properties.png
  content_type: image/png
  size: 25472
  md5: 60783e2758542b33e19e969de00c2382
- id: c8b98aad-b667-4064-8ea6-9fe8d403971b
  filename: total_dos.png
  content_type: image/png
  size: 19862
  md5: fdd7c5fc8c5eb2db3b25895ba6f4b5e7
- id: '0491e09c-a155-4557-a42a-bf488db5dca6'
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 14488
  md5: 80de94ffb2f1404b55ca6d8006812666
- id: 96b2f4a9-216f-4d36-9600-0d9372be8d4d
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 916
  md5: 6f917fff80963014bb5b94a4efed75b8

## Thumbnail

fileset_id: 85be6ae9-1122-4fee-8b5b-ee86aa45ba54
filename: band_structure.png