# Ab-initio phonon calculation for CsErTa6Cl18 / P-31c (163) / materials id 568606

https://mdr.nims.go.jp/datasets/bb202a07-2460-422c-83fa-f2eb8cf268cb

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/549277b8-be0b-44c3-8fff-fea7922da2d0/download) ([Detail](https://mdr.nims.go.jp/filesets/549277b8-be0b-44c3-8fff-fea7922da2d0.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/d040ec4f-bf4b-4abe-b2e4-4e73b2029d95/download) ([Detail](https://mdr.nims.go.jp/filesets/d040ec4f-bf4b-4abe-b2e4-4e73b2029d95.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/83a8106b-a3c8-47da-be6a-61d6a375a474/download) ([Detail](https://mdr.nims.go.jp/filesets/83a8106b-a3c8-47da-be6a-61d6a375a474.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/c07cecc9-0fc3-4acf-b735-ddf5376e1dfa/download) ([Detail](https://mdr.nims.go.jp/filesets/c07cecc9-0fc3-4acf-b735-ddf5376e1dfa.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0b54ea82-7721-4ef1-ba0b-879511d3c8ad/download) ([Detail](https://mdr.nims.go.jp/filesets/0b54ea82-7721-4ef1-ba0b-879511d3c8ad.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ae14528b-d2fe-44fa-b831-6b1843de193b/download) ([Detail](https://mdr.nims.go.jp/filesets/ae14528b-d2fe-44fa-b831-6b1843de193b.md))

## Id

bb202a07-2460-422c-83fa-f2eb8cf268cb

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-568606

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:28:59.397913Z

## Updated at

2023-05-14T09:47:18.910029Z

## Published at

2023-05-14T14:47:03.970888Z

## 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 CsErTa6Cl18 / P-31c (163) / materials id
    568606
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for CsErTa6Cl18 / P-31c (163)
    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: CsErTa6Cl18
  schema: not_defined
- subject: P-31c (163)
  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-568606/
  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: CsErTa6Cl18
  description: CsErTa6Cl18
  identifier: mp-568606

## Chemical composition

- identifier: mp-568606
  description: CsErTa6Cl18, Z=2

## Structure for specimen

- description: CsErTa6Cl18 / P-31c (163)
  category_description: CsErTa6Cl18 / P-31c (163)

## 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: 549277b8-be0b-44c3-8fff-fea7922da2d0
  filename: band_structure.png
  content_type: image/png
  size: 64159
  md5: '068da2a18b6ca8fb7cfa2de2d47da03f'
- id: d040ec4f-bf4b-4abe-b2e4-4e73b2029d95
  filename: projected_dos.png
  content_type: image/png
  size: 54846
  md5: 7ef5581bb70e4a2f4a20269ab3d3d0a0
- id: 83a8106b-a3c8-47da-be6a-61d6a375a474
  filename: thermal_properties.png
  content_type: image/png
  size: 27010
  md5: ec36804ec17de792b81e451065dbbdb3
- id: c07cecc9-0fc3-4acf-b735-ddf5376e1dfa
  filename: total_dos.png
  content_type: image/png
  size: 28454
  md5: bd07773af3776289dbe9cfb260f339b2
- id: 0b54ea82-7721-4ef1-ba0b-879511d3c8ad
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 15620
  md5: 5368d2d7634eadf0ce7161c70bc567eb
- id: ae14528b-d2fe-44fa-b831-6b1843de193b
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1176
  md5: cbea6050844deb63b514165702ebe2a8

## Thumbnail

fileset_id: 549277b8-be0b-44c3-8fff-fea7922da2d0
filename: band_structure.png