# Ab-initio phonon calculation for CsGeBr3 / Pm-3m (221) / materials id 570223

https://mdr.nims.go.jp/datasets/854596fe-139d-4197-b2b1-6680d7364658

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/81d0cb47-d4f3-4ae3-8cf2-da438e17b71d/download) ([Detail](https://mdr.nims.go.jp/filesets/81d0cb47-d4f3-4ae3-8cf2-da438e17b71d.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/d8740d47-efdd-4383-9675-ba34d88e48a3/download) ([Detail](https://mdr.nims.go.jp/filesets/d8740d47-efdd-4383-9675-ba34d88e48a3.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/4a8bc75d-4357-4b0d-abd0-f5268912cac9/download) ([Detail](https://mdr.nims.go.jp/filesets/4a8bc75d-4357-4b0d-abd0-f5268912cac9.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/ef234469-f4eb-4fe0-9b7d-e0ad2ccd62ad/download) ([Detail](https://mdr.nims.go.jp/filesets/ef234469-f4eb-4fe0-9b7d-e0ad2ccd62ad.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/546914ff-a462-4592-a2fb-b8694e844a64/download) ([Detail](https://mdr.nims.go.jp/filesets/546914ff-a462-4592-a2fb-b8694e844a64.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d2eea25b-2192-459d-bef9-7b382acfa9bb/download) ([Detail](https://mdr.nims.go.jp/filesets/d2eea25b-2192-459d-bef9-7b382acfa9bb.md))

## Id

854596fe-139d-4197-b2b1-6680d7364658

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-570223

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:33:27.203403Z

## Updated at

2023-05-14T09:54:20.714434Z

## Published at

2023-05-14T15:12:37.046877Z

## 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 CsGeBr3 / Pm-3m (221) / materials id 570223
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for CsGeBr3 / Pm-3m (221)
    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: CsGeBr3
  schema: not_defined
- subject: Pm-3m (221)
  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-570223/
  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: CsGeBr3
  description: CsGeBr3
  identifier: mp-570223

## Chemical composition

- identifier: mp-570223
  description: CsGeBr3, Z=1

## Structure for specimen

- description: CsGeBr3 / Pm-3m (221)
  category_description: CsGeBr3 / Pm-3m (221)

## 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: 81d0cb47-d4f3-4ae3-8cf2-da438e17b71d
  filename: band_structure.png
  content_type: image/png
  size: 49739
  md5: 690d2ffc357bdb8023a43b8e67ce8e5e
- id: d8740d47-efdd-4383-9675-ba34d88e48a3
  filename: projected_dos.png
  content_type: image/png
  size: 35101
  md5: 2bd5382a0f8a506b60f3db237e63361e
- id: 4a8bc75d-4357-4b0d-abd0-f5268912cac9
  filename: thermal_properties.png
  content_type: image/png
  size: 27276
  md5: 63d314673a23f1e8813ca0b83f3a6721
- id: ef234469-f4eb-4fe0-9b7d-e0ad2ccd62ad
  filename: total_dos.png
  content_type: image/png
  size: 23197
  md5: a9f00779b5b497dd700569132f53fad4
- id: 546914ff-a462-4592-a2fb-b8694e844a64
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 3312
  md5: db774ef7fd0f2c6ee4fbc9419ea67647
- id: d2eea25b-2192-459d-bef9-7b382acfa9bb
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 756
  md5: '08641ed2ae4c14ea34ac2e5e5bb23501'

## Thumbnail

fileset_id: 81d0cb47-d4f3-4ae3-8cf2-da438e17b71d
filename: band_structure.png