# Ab-initio phonon calculation for Cs2Ca2Be3F12 / P2_13 (198) / materials id 562057

https://mdr.nims.go.jp/datasets/bb0618ba-f311-4337-a3dd-54d558c11a9d

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/d49e763f-3376-4408-a37f-d5ca1c5f329f/download) ([Detail](https://mdr.nims.go.jp/filesets/d49e763f-3376-4408-a37f-d5ca1c5f329f.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/da9c011d-8d00-4649-b79c-f52e79ad7c17/download) ([Detail](https://mdr.nims.go.jp/filesets/da9c011d-8d00-4649-b79c-f52e79ad7c17.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/7fa51192-cfce-4f71-9a4d-251a739cd915/download) ([Detail](https://mdr.nims.go.jp/filesets/7fa51192-cfce-4f71-9a4d-251a739cd915.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/40fa1c75-361d-4433-bd98-1441a4a3a6a2/download) ([Detail](https://mdr.nims.go.jp/filesets/40fa1c75-361d-4433-bd98-1441a4a3a6a2.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/283b402d-ef0c-44c2-a716-bf1c8a5fc13b/download) ([Detail](https://mdr.nims.go.jp/filesets/283b402d-ef0c-44c2-a716-bf1c8a5fc13b.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/25736888-cb90-476b-97f4-22f4cf9ca8a8/download) ([Detail](https://mdr.nims.go.jp/filesets/25736888-cb90-476b-97f4-22f4cf9ca8a8.md))

## Id

bb0618ba-f311-4337-a3dd-54d558c11a9d

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-562057

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:24:22.657647Z

## Updated at

2023-05-14T09:56:00.856866Z

## Published at

2023-05-14T14:46:26.973048Z

## 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 Cs2Ca2Be3F12 / P2_13 (198) / materials id
    562057
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Cs2Ca2Be3F12 / P2_13 (198)
    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: Cs2Ca2Be3F12
  schema: not_defined
- subject: P2_13 (198)
  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-562057/
  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: Cs2Ca2Be3F12
  description: Cs2Ca2Be3F12
  identifier: mp-562057

## Chemical composition

- identifier: mp-562057
  description: Cs2Ca2Be3F12, Z=4

## Structure for specimen

- description: Cs2Ca2Be3F12 / P2_13 (198)
  category_description: Cs2Ca2Be3F12 / P2_13 (198)

## 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: d49e763f-3376-4408-a37f-d5ca1c5f329f
  filename: band_structure.png
  content_type: image/png
  size: 38042
  md5: 0e4d3c543a11818edc2296302324eb1e
- id: da9c011d-8d00-4649-b79c-f52e79ad7c17
  filename: projected_dos.png
  content_type: image/png
  size: 41393
  md5: 98ab8b45e5b12cc2ccb0eb2c1ca8b850
- id: 7fa51192-cfce-4f71-9a4d-251a739cd915
  filename: thermal_properties.png
  content_type: image/png
  size: 27923
  md5: ad2b01a65520536a17b826b508d61507
- id: 40fa1c75-361d-4433-bd98-1441a4a3a6a2
  filename: total_dos.png
  content_type: image/png
  size: 25913
  md5: 59af3199f5424efb7192779c7179804e
- id: 283b402d-ef0c-44c2-a716-bf1c8a5fc13b
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 30100
  md5: 54b91cfa6c484ccdbe3c23cb14ad0957
- id: 25736888-cb90-476b-97f4-22f4cf9ca8a8
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1296
  md5: 983c4c68a19094f036842cd796d1570c

## Thumbnail

fileset_id: d49e763f-3376-4408-a37f-d5ca1c5f329f
filename: band_structure.png