# Ab-initio phonon calculation for CsLi3Cl4 / Cmcm (63) / materials id 571666

https://mdr.nims.go.jp/datasets/6a44ce8b-f993-4721-bc42-a0da93c9b926

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/08757f85-a5df-4328-9380-7ac0ff657d9a/download) ([Detail](https://mdr.nims.go.jp/filesets/08757f85-a5df-4328-9380-7ac0ff657d9a.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/ce098309-96f6-4c84-9a56-8bab55a52fbc/download) ([Detail](https://mdr.nims.go.jp/filesets/ce098309-96f6-4c84-9a56-8bab55a52fbc.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/6fc49963-b956-4528-a4da-2cba9eb4dced/download) ([Detail](https://mdr.nims.go.jp/filesets/6fc49963-b956-4528-a4da-2cba9eb4dced.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/cd042fa5-a651-406b-a808-f50e6eebe30f/download) ([Detail](https://mdr.nims.go.jp/filesets/cd042fa5-a651-406b-a808-f50e6eebe30f.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ce0bd288-eb78-4231-a114-1cd9a67b1c80/download) ([Detail](https://mdr.nims.go.jp/filesets/ce0bd288-eb78-4231-a114-1cd9a67b1c80.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7890d69b-ab2c-4193-a9d8-3f48fdd2508d/download) ([Detail](https://mdr.nims.go.jp/filesets/7890d69b-ab2c-4193-a9d8-3f48fdd2508d.md))

## Id

6a44ce8b-f993-4721-bc42-a0da93c9b926

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-571666

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:38:44.513857Z

## Updated at

2023-05-14T09:57:59.708748Z

## Published at

2023-05-14T15:13:25.056220Z

## 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 CsLi3Cl4 / Cmcm (63) / materials id 571666
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for CsLi3Cl4 / 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: CsLi3Cl4
  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-571666/
  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: CsLi3Cl4
  description: CsLi3Cl4
  identifier: mp-571666

## Chemical composition

- identifier: mp-571666
  description: CsLi3Cl4, Z=4

## Structure for specimen

- description: CsLi3Cl4 / Cmcm (63)
  category_description: CsLi3Cl4 / 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: '08757f85-a5df-4328-9380-7ac0ff657d9a'
  filename: band_structure.png
  content_type: image/png
  size: 131345
  md5: 9e481719ac370d9f0f617b82747115cf
- id: ce098309-96f6-4c84-9a56-8bab55a52fbc
  filename: projected_dos.png
  content_type: image/png
  size: 45138
  md5: a890ff3cf07eb376a3b835554bf88e1b
- id: 6fc49963-b956-4528-a4da-2cba9eb4dced
  filename: thermal_properties.png
  content_type: image/png
  size: 25495
  md5: 211a1acefc9f2c1928785b02ba351fda
- id: cd042fa5-a651-406b-a808-f50e6eebe30f
  filename: total_dos.png
  content_type: image/png
  size: 27090
  md5: c941483f8a97863e0b864afe9993da09
- id: ce0bd288-eb78-4231-a114-1cd9a67b1c80
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 20824
  md5: 9af01a4f91730675d330ad79bf2ce2e3
- id: 7890d69b-ab2c-4193-a9d8-3f48fdd2508d
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 888
  md5: 9aef1e3d96cae49ad96226b562fedd1a

## Thumbnail

fileset_id: '08757f85-a5df-4328-9380-7ac0ff657d9a'
filename: band_structure.png