# Ab-initio phonon calculation for CsGa2P5O16 / Pc (7) / materials id 555006

https://mdr.nims.go.jp/datasets/2a5dd5ce-a521-4e63-b75c-c81cd2fa40f9

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/341f7942-0713-4dea-a5a3-15e4cf512588/download) ([Detail](https://mdr.nims.go.jp/filesets/341f7942-0713-4dea-a5a3-15e4cf512588.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/164602bd-40c8-4862-803c-213d4fde54bc/download) ([Detail](https://mdr.nims.go.jp/filesets/164602bd-40c8-4862-803c-213d4fde54bc.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/40ee7cea-2706-42ac-9971-a8fe1ff555f4/download) ([Detail](https://mdr.nims.go.jp/filesets/40ee7cea-2706-42ac-9971-a8fe1ff555f4.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/19756a0d-50c0-4020-989c-2acd062b9df8/download) ([Detail](https://mdr.nims.go.jp/filesets/19756a0d-50c0-4020-989c-2acd062b9df8.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b26be93b-5e90-4e88-92d4-e6aa48df6da7/download) ([Detail](https://mdr.nims.go.jp/filesets/b26be93b-5e90-4e88-92d4-e6aa48df6da7.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8a8b35d5-b878-43fc-ac06-f5b5dab77083/download) ([Detail](https://mdr.nims.go.jp/filesets/8a8b35d5-b878-43fc-ac06-f5b5dab77083.md))

## Id

2a5dd5ce-a521-4e63-b75c-c81cd2fa40f9

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-555006

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:52:49.140573Z

## Updated at

2023-05-14T09:54:58.471016Z

## Published at

2023-05-14T14:41:30.104938Z

## 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 CsGa2P5O16 / Pc (7) / materials id 555006
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for CsGa2P5O16 / Pc (7)
    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: CsGa2P5O16
  schema: not_defined
- subject: Pc (7)
  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-555006/
  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: CsGa2P5O16
  description: CsGa2P5O16
  identifier: mp-555006

## Chemical composition

- identifier: mp-555006
  description: CsGa2P5O16, Z=2

## Structure for specimen

- description: CsGa2P5O16 / Pc (7)
  category_description: CsGa2P5O16 / Pc (7)

## 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: 341f7942-0713-4dea-a5a3-15e4cf512588
  filename: band_structure.png
  content_type: image/png
  size: 67778
  md5: 3e43cc24934584cb0a92eff91d9c458f
- id: 164602bd-40c8-4862-803c-213d4fde54bc
  filename: projected_dos.png
  content_type: image/png
  size: 46697
  md5: 01cf89f06da4bdc9a38eb332bef3ad3d
- id: 40ee7cea-2706-42ac-9971-a8fe1ff555f4
  filename: thermal_properties.png
  content_type: image/png
  size: 30097
  md5: fd3003d5e5145ec12917c09eea6d06de
- id: 19756a0d-50c0-4020-989c-2acd062b9df8
  filename: total_dos.png
  content_type: image/png
  size: 26994
  md5: 6cbf54f06362817fd5e3e27179962057
- id: b26be93b-5e90-4e88-92d4-e6aa48df6da7
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 142296
  md5: af11f24205005127e5bca4de7bf69131
- id: 8a8b35d5-b878-43fc-ac06-f5b5dab77083
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1348
  md5: 7152fc9b41fd2b0489c0d353a129332c

## Thumbnail

fileset_id: 341f7942-0713-4dea-a5a3-15e4cf512588
filename: band_structure.png