# Ab-initio phonon calculation for CsMo3Br3Cl4 / P31c (159) / materials id 581922

https://mdr.nims.go.jp/datasets/ad697ff2-9501-42f1-b513-1a353e13820e

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/61291fe0-885b-40a6-8610-873a2866a9a7/download) ([Detail](https://mdr.nims.go.jp/filesets/61291fe0-885b-40a6-8610-873a2866a9a7.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/63ccecf7-55af-4539-98d0-827e73532e7c/download) ([Detail](https://mdr.nims.go.jp/filesets/63ccecf7-55af-4539-98d0-827e73532e7c.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/182b47bd-5507-4aa4-aeee-ba3b78aa74f6/download) ([Detail](https://mdr.nims.go.jp/filesets/182b47bd-5507-4aa4-aeee-ba3b78aa74f6.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/037e882e-fbe9-4a90-8b9a-9c592736150e/download) ([Detail](https://mdr.nims.go.jp/filesets/037e882e-fbe9-4a90-8b9a-9c592736150e.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8fd1be6d-2bc4-4609-bf9a-908f9287b796/download) ([Detail](https://mdr.nims.go.jp/filesets/8fd1be6d-2bc4-4609-bf9a-908f9287b796.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5b674ec1-2ea6-45a7-9756-3945cf4af775/download) ([Detail](https://mdr.nims.go.jp/filesets/5b674ec1-2ea6-45a7-9756-3945cf4af775.md))

## Id

ad697ff2-9501-42f1-b513-1a353e13820e

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-581922

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:41:29.479319Z

## Updated at

2023-05-14T09:58:58.756643Z

## Published at

2023-05-14T15:13:46.656887Z

## 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 CsMo3Br3Cl4 / P31c (159) / materials id
    581922
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for CsMo3Br3Cl4 / P31c (159)
    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: CsMo3Br3Cl4
  schema: not_defined
- subject: P31c (159)
  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-581922/
  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: CsMo3Br3Cl4
  description: CsMo3Br3Cl4
  identifier: mp-581922

## Chemical composition

- identifier: mp-581922
  description: CsMo3Br3Cl4, Z=4

## Structure for specimen

- description: CsMo3Br3Cl4 / P31c (159)
  category_description: CsMo3Br3Cl4 / P31c (159)

## 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: 46550
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  filename: projected_dos.png
  content_type: image/png
  size: 33801
  md5: fe07c0e89d3cb2487d292661d3bdaa76
- id: 182b47bd-5507-4aa4-aeee-ba3b78aa74f6
  filename: thermal_properties.png
  content_type: image/png
  size: 26698
  md5: 69fe11d1ad6bcee1331a2f0ad4988d6f
- id: 037e882e-fbe9-4a90-8b9a-9c592736150e
  filename: total_dos.png
  content_type: image/png
  size: 22524
  md5: 0fbc56d571f71a555ce665531a392a59
- id: 8fd1be6d-2bc4-4609-bf9a-908f9287b796
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 22944
  md5: c20e5d7fa33ce9f1d78800aafa1d346a
- id: 5b674ec1-2ea6-45a7-9756-3945cf4af775
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1128
  md5: d4cf91e92fb804a90297cee854ac1d27

## Thumbnail

fileset_id: 61291fe0-885b-40a6-8610-873a2866a9a7
filename: band_structure.png