# Ab-initio phonon calculation for P2Pb3O8 / C2/c (15) / materials id 542152

https://mdr.nims.go.jp/datasets/647d55ff-631b-40cd-bf11-7919f7dde0af

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/eab705e2-4801-4f6e-b3ac-dc782b8abef2/download) ([Detail](https://mdr.nims.go.jp/filesets/eab705e2-4801-4f6e-b3ac-dc782b8abef2.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/f70af9fa-e7a1-44ba-a5e6-24c043f26be6/download) ([Detail](https://mdr.nims.go.jp/filesets/f70af9fa-e7a1-44ba-a5e6-24c043f26be6.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/22452f1a-eaff-4962-a086-da5482bfa01a/download) ([Detail](https://mdr.nims.go.jp/filesets/22452f1a-eaff-4962-a086-da5482bfa01a.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/9ada7929-b7ab-4c7e-8eba-b4e7a228dbfc/download) ([Detail](https://mdr.nims.go.jp/filesets/9ada7929-b7ab-4c7e-8eba-b4e7a228dbfc.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a054f327-f24d-4845-beff-368e79a8f867/download) ([Detail](https://mdr.nims.go.jp/filesets/a054f327-f24d-4845-beff-368e79a8f867.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/da690a4d-aa63-4403-b6d9-196d6ba6e00d/download) ([Detail](https://mdr.nims.go.jp/filesets/da690a4d-aa63-4403-b6d9-196d6ba6e00d.md))

## Id

647d55ff-631b-40cd-bf11-7919f7dde0af

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-542152

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:42:22.916277Z

## Updated at

2023-05-14T09:46:11.695131Z

## Published at

2023-05-14T14:53:00.383751Z

## 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 P2Pb3O8 / C2/c (15) / materials id 542152
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for P2Pb3O8 / 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: P2Pb3O8
  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-542152/
  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: P2Pb3O8
  description: P2Pb3O8
  identifier: mp-542152

## Chemical composition

- identifier: mp-542152
  description: P2Pb3O8, Z=4

## Structure for specimen

- description: P2Pb3O8 / C2/c (15)
  category_description: P2Pb3O8 / 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

- id: eab705e2-4801-4f6e-b3ac-dc782b8abef2
  filename: band_structure.png
  content_type: image/png
  size: 66461
  md5: 3753acbf099c74b227d07d7aaab6956e
- id: f70af9fa-e7a1-44ba-a5e6-24c043f26be6
  filename: projected_dos.png
  content_type: image/png
  size: 44881
  md5: c296c507ffe6e82d7e2b49ab1f7c53d2
- id: 22452f1a-eaff-4962-a086-da5482bfa01a
  filename: thermal_properties.png
  content_type: image/png
  size: 27085
  md5: 1fb0b042674de809ee8fb02b2b14edfe
- id: 9ada7929-b7ab-4c7e-8eba-b4e7a228dbfc
  filename: total_dos.png
  content_type: image/png
  size: 25520
  md5: ac2404b22efdd8bc29274880d08ced58
- id: a054f327-f24d-4845-beff-368e79a8f867
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 42984
  md5: f706d9eed42b5760df4a5b761279bfcc
- id: da690a4d-aa63-4403-b6d9-196d6ba6e00d
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1116
  md5: a608d41082b20a8e95930efb44fa7b41

## Thumbnail

fileset_id: eab705e2-4801-4f6e-b3ac-dc782b8abef2
filename: band_structure.png