# Ab-initio phonon calculation for ZnCl2 / I-42d (122) / materials id 22909

https://mdr.nims.go.jp/datasets/895a240d-1c84-4c07-8b23-cc78ca8ac964

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/9a2e7dd3-3483-47b5-92e4-7dc37a2508cb/download) ([Detail](https://mdr.nims.go.jp/filesets/9a2e7dd3-3483-47b5-92e4-7dc37a2508cb.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/262021f9-fe75-45d7-a5a6-cdbb07f4ae45/download) ([Detail](https://mdr.nims.go.jp/filesets/262021f9-fe75-45d7-a5a6-cdbb07f4ae45.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/d52e12f1-62d3-418a-aeb6-3c7fb4c7cb9f/download) ([Detail](https://mdr.nims.go.jp/filesets/d52e12f1-62d3-418a-aeb6-3c7fb4c7cb9f.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/4265e4a9-17ec-4c9d-a87c-1a44906ad25c/download) ([Detail](https://mdr.nims.go.jp/filesets/4265e4a9-17ec-4c9d-a87c-1a44906ad25c.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/636277f3-5c58-4540-a068-7b1b62a3755b/download) ([Detail](https://mdr.nims.go.jp/filesets/636277f3-5c58-4540-a068-7b1b62a3755b.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/93cc3384-bda8-4e1d-9b4b-71a68701ae0a/download) ([Detail](https://mdr.nims.go.jp/filesets/93cc3384-bda8-4e1d-9b4b-71a68701ae0a.md))

## Id

895a240d-1c84-4c07-8b23-cc78ca8ac964

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-22909

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:39:11.930894Z

## Updated at

2023-05-14T09:42:58.666644Z

## Published at

2023-05-14T15:15:20.397761Z

## 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 ZnCl2 / I-42d (122) / materials id 22909
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for ZnCl2 / I-42d (122)
    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: ZnCl2
  schema: not_defined
- subject: I-42d (122)
  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-22909/
  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: ZnCl2
  description: ZnCl2
  identifier: mp-22909

## Chemical composition

- identifier: mp-22909
  description: ZnCl2, Z=4

## Structure for specimen

- description: ZnCl2 / I-42d (122)
  category_description: ZnCl2 / I-42d (122)

## 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: 9a2e7dd3-3483-47b5-92e4-7dc37a2508cb
  filename: band_structure.png
  content_type: image/png
  size: 45474
  md5: 67568916a7cf81d3a177725047a016a0
- id: 262021f9-fe75-45d7-a5a6-cdbb07f4ae45
  filename: projected_dos.png
  content_type: image/png
  size: 36739
  md5: a5ff43beb37666a1dcea8450ce88391d
- id: d52e12f1-62d3-418a-aeb6-3c7fb4c7cb9f
  filename: thermal_properties.png
  content_type: image/png
  size: 26700
  md5: 7098e3cf578dc11b83cce5c837009f78
- id: 4265e4a9-17ec-4c9d-a87c-1a44906ad25c
  filename: total_dos.png
  content_type: image/png
  size: 24030
  md5: f16c0b209c1a4a597a93aca4e9aaa48e
- id: 636277f3-5c58-4540-a068-7b1b62a3755b
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 5884
  md5: fa8414dddb9edffadffc0b8866316252
- id: 93cc3384-bda8-4e1d-9b4b-71a68701ae0a
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 784
  md5: ba3a1fecb7e5ecc374978daecfd27f23

## Thumbnail

fileset_id: 9a2e7dd3-3483-47b5-92e4-7dc37a2508cb
filename: band_structure.png