# Ab-initio phonon calculation for RbZrCdF7 / Cmcm (63) / materials id 558514

https://mdr.nims.go.jp/datasets/0f93ad07-2cf7-45c5-92da-83005ec9e643

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/5bfeab40-467c-4ac3-82cd-1577f38eaa41/download) ([Detail](https://mdr.nims.go.jp/filesets/5bfeab40-467c-4ac3-82cd-1577f38eaa41.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/56201bb2-af9c-4add-bb56-3426f6489688/download) ([Detail](https://mdr.nims.go.jp/filesets/56201bb2-af9c-4add-bb56-3426f6489688.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/69fde145-808a-42eb-a20b-3ee4608c4944/download) ([Detail](https://mdr.nims.go.jp/filesets/69fde145-808a-42eb-a20b-3ee4608c4944.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/109868e2-5660-4f50-9c2f-f70e42bf14ef/download) ([Detail](https://mdr.nims.go.jp/filesets/109868e2-5660-4f50-9c2f-f70e42bf14ef.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ad570d42-f030-4140-a5ff-f1aa96336251/download) ([Detail](https://mdr.nims.go.jp/filesets/ad570d42-f030-4140-a5ff-f1aa96336251.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ae2e7b00-f5d5-4b2d-816a-0926d721bca5/download) ([Detail](https://mdr.nims.go.jp/filesets/ae2e7b00-f5d5-4b2d-816a-0926d721bca5.md))

## Id

0f93ad07-2cf7-45c5-92da-83005ec9e643

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-558514

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:10:20.887539Z

## Updated at

2023-05-14T09:57:13.449855Z

## Published at

2023-05-14T14:44:02.249196Z

## 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 RbZrCdF7 / Cmcm (63) / materials id 558514
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for RbZrCdF7 / Cmcm (63)
    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: RbZrCdF7
  schema: not_defined
- subject: Cmcm (63)
  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-558514/
  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: RbZrCdF7
  description: RbZrCdF7
  identifier: mp-558514

## Chemical composition

- identifier: mp-558514
  description: RbZrCdF7, Z=4

## Structure for specimen

- description: RbZrCdF7 / Cmcm (63)
  category_description: RbZrCdF7 / Cmcm (63)

## 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: 5bfeab40-467c-4ac3-82cd-1577f38eaa41
  filename: band_structure.png
  content_type: image/png
  size: 98998
  md5: c3cfd84cc9ae9ba3d68393db2bfc5b0d
- id: 56201bb2-af9c-4add-bb56-3426f6489688
  filename: projected_dos.png
  content_type: image/png
  size: 65652
  md5: eb5ba5e2cd8ee3ba3ec04c2ccd1c6793
- id: 69fde145-808a-42eb-a20b-3ee4608c4944
  filename: thermal_properties.png
  content_type: image/png
  size: 26421
  md5: 38774acd775d1dc70e6cdceeb9e18287
- id: 109868e2-5660-4f50-9c2f-f70e42bf14ef
  filename: total_dos.png
  content_type: image/png
  size: 29077
  md5: 6a3415519fcaf9c5ec1685a3d57d2515
- id: ad570d42-f030-4140-a5ff-f1aa96336251
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 17368
  md5: 6b0d34eba25489dd470299621dd619c1
- id: ae2e7b00-f5d5-4b2d-816a-0926d721bca5
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 948
  md5: 91c1de2d56b9fe424b044f45c2e89085

## Thumbnail

fileset_id: 5bfeab40-467c-4ac3-82cd-1577f38eaa41
filename: band_structure.png