# Ab-initio phonon calculation for CdPbF6 / R-3 (148) / materials id 37216

https://mdr.nims.go.jp/datasets/968a92ba-37ad-4e59-998a-9b1412ee234d

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/f60d9cc2-6e61-4d0a-b9b0-d6688a338967/download) ([Detail](https://mdr.nims.go.jp/filesets/f60d9cc2-6e61-4d0a-b9b0-d6688a338967.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/3d5ab3a9-795e-4a33-8718-42eadc769a68/download) ([Detail](https://mdr.nims.go.jp/filesets/3d5ab3a9-795e-4a33-8718-42eadc769a68.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/7485749e-c8e3-4776-9363-398b39c25ba7/download) ([Detail](https://mdr.nims.go.jp/filesets/7485749e-c8e3-4776-9363-398b39c25ba7.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/9e2f937f-1fbb-4915-8c81-eb7a9aac451d/download) ([Detail](https://mdr.nims.go.jp/filesets/9e2f937f-1fbb-4915-8c81-eb7a9aac451d.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6c353316-3748-4a25-9070-9655bc189c0a/download) ([Detail](https://mdr.nims.go.jp/filesets/6c353316-3748-4a25-9070-9655bc189c0a.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a420d293-2ad4-4c64-afb0-20a391409e57/download) ([Detail](https://mdr.nims.go.jp/filesets/a420d293-2ad4-4c64-afb0-20a391409e57.md))

## Id

968a92ba-37ad-4e59-998a-9b1412ee234d

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-37216

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:23:24.546185Z

## Updated at

2023-05-14T09:45:48.561061Z

## Published at

2023-05-14T14:38:23.624913Z

## 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 CdPbF6 / R-3 (148) / materials id 37216
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for CdPbF6 / R-3 (148)
    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: CdPbF6
  schema: not_defined
- subject: R-3 (148)
  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-37216/
  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: CdPbF6
  description: CdPbF6
  identifier: mp-37216

## Chemical composition

- identifier: mp-37216
  description: CdPbF6, Z=3

## Structure for specimen

- description: CdPbF6 / R-3 (148)
  category_description: CdPbF6 / R-3 (148)

## 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: 52754
  md5: 20281dfbaf006e310998c2659f18ffda
- id: 3d5ab3a9-795e-4a33-8718-42eadc769a68
  filename: projected_dos.png
  content_type: image/png
  size: 37590
  md5: b15d7ce717e0f3626474a24387fa8836
- id: 7485749e-c8e3-4776-9363-398b39c25ba7
  filename: thermal_properties.png
  content_type: image/png
  size: 25551
  md5: 73e06f2399179ea27e968c929c7c1548
- id: 9e2f937f-1fbb-4915-8c81-eb7a9aac451d
  filename: total_dos.png
  content_type: image/png
  size: 25605
  md5: bf3922b600819af9b06d46a3544fa29d
- id: 6c353316-3748-4a25-9070-9655bc189c0a
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 11268
  md5: 1339dd9332bbf378c7fac65d5906ed03
- id: a420d293-2ad4-4c64-afb0-20a391409e57
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1008
  md5: f711be8e4d7a94262081e5d2e66f7d64

## Thumbnail

fileset_id: f60d9cc2-6e61-4d0a-b9b0-d6688a338967
filename: band_structure.png