# Ab-initio phonon calculation for CsLa(SO4)2 / P2_1/c (14) / materials id 560260

https://mdr.nims.go.jp/datasets/8bd98196-2d12-4884-abc6-b8d7fb45342c

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/352fcefe-f79a-4f93-ab1d-d2332da8c9a9/download) ([Detail](https://mdr.nims.go.jp/filesets/352fcefe-f79a-4f93-ab1d-d2332da8c9a9.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/cb304934-74df-4736-a36f-5301397e2adf/download) ([Detail](https://mdr.nims.go.jp/filesets/cb304934-74df-4736-a36f-5301397e2adf.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/2cb2f7a4-1ccc-42e1-94b1-167b39e358af/download) ([Detail](https://mdr.nims.go.jp/filesets/2cb2f7a4-1ccc-42e1-94b1-167b39e358af.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/127b8e8b-db7b-4d5e-a3fc-192f8939e2dd/download) ([Detail](https://mdr.nims.go.jp/filesets/127b8e8b-db7b-4d5e-a3fc-192f8939e2dd.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2907c112-fd6f-49ad-92b9-1cf1fff2bda0/download) ([Detail](https://mdr.nims.go.jp/filesets/2907c112-fd6f-49ad-92b9-1cf1fff2bda0.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/10292e63-5be8-4b52-9f4c-0f585a3f0d8e/download) ([Detail](https://mdr.nims.go.jp/filesets/10292e63-5be8-4b52-9f4c-0f585a3f0d8e.md))

## Id

8bd98196-2d12-4884-abc6-b8d7fb45342c

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-560260

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:18:04.269215Z

## Updated at

2023-05-14T09:50:57.959811Z

## Published at

2023-05-14T14:45:28.269190Z

## 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 CsLa(SO4)2 / P2_1/c (14) / materials id
    560260
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for CsLa(SO4)2 / P2_1/c (14)
    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: CsLa(SO4)2
  schema: not_defined
- subject: P2_1/c (14)
  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-560260/
  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: CsLa(SO4)2
  description: CsLa(SO4)2
  identifier: mp-560260

## Chemical composition

- identifier: mp-560260
  description: CsLa(SO4)2, Z=4

## Structure for specimen

- description: CsLa(SO4)2 / P2_1/c (14)
  category_description: CsLa(SO4)2 / P2_1/c (14)

## 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

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  filename: band_structure.png
  content_type: image/png
  size: 50420
  md5: 8fcbcc906fef91f03a3cd0758611e667
- id: cb304934-74df-4736-a36f-5301397e2adf
  filename: projected_dos.png
  content_type: image/png
  size: 33749
  md5: '08829465f5ccb4a596ec4215edeaeefe'
- id: 2cb2f7a4-1ccc-42e1-94b1-167b39e358af
  filename: thermal_properties.png
  content_type: image/png
  size: 27363
  md5: 9c944d0a3d8edce4defa1aa9c27e29c9
- id: 127b8e8b-db7b-4d5e-a3fc-192f8939e2dd
  filename: total_dos.png
  content_type: image/png
  size: 22011
  md5: f742c28c97e1c1e6b85fee00d7e23062
- id: 2907c112-fd6f-49ad-92b9-1cf1fff2bda0
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 70356
  md5: 55aefc6fc6fdbd856a3ef7abcefdba1e
- id: 10292e63-5be8-4b52-9f4c-0f585a3f0d8e
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1268
  md5: 3b2cfdf1713f7f6ef1055cbc203b1499

## Thumbnail

fileset_id: 352fcefe-f79a-4f93-ab1d-d2332da8c9a9
filename: band_structure.png