# Ab-initio phonon calculation for ZnS / P3m1 (156) / materials id 680085

https://mdr.nims.go.jp/datasets/c6d0643f-e3a0-4d02-b065-74e9b5c3a43b

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/d652acf7-6471-4f32-9158-f45c4535bf5b/download) ([Detail](https://mdr.nims.go.jp/filesets/d652acf7-6471-4f32-9158-f45c4535bf5b.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/e05c68df-7f52-44df-8124-6cdfb2d07ee5/download) ([Detail](https://mdr.nims.go.jp/filesets/e05c68df-7f52-44df-8124-6cdfb2d07ee5.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/1e2fb571-03c7-4b14-b6ee-91c1cb5e20d3/download) ([Detail](https://mdr.nims.go.jp/filesets/1e2fb571-03c7-4b14-b6ee-91c1cb5e20d3.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/68793cbe-074b-40d1-a75a-045cf27ebb64/download) ([Detail](https://mdr.nims.go.jp/filesets/68793cbe-074b-40d1-a75a-045cf27ebb64.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/57bca5cb-d734-451b-8102-68db4920fc21/download) ([Detail](https://mdr.nims.go.jp/filesets/57bca5cb-d734-451b-8102-68db4920fc21.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9595c5a6-b739-41ed-9ef2-3a5390b44873/download) ([Detail](https://mdr.nims.go.jp/filesets/9595c5a6-b739-41ed-9ef2-3a5390b44873.md))

## Id

c6d0643f-e3a0-4d02-b065-74e9b5c3a43b

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-680085

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:06:16.690408Z

## Updated at

2023-05-14T09:58:15.144290Z

## Published at

2023-05-14T14:54:50.227290Z

## 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 ZnS / P3m1 (156) / materials id 680085
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for ZnS / P3m1 (156)
    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: ZnS
  schema: not_defined
- subject: P3m1 (156)
  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-680085/
  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: ZnS
  description: ZnS
  identifier: mp-680085

## Chemical composition

- identifier: mp-680085
  description: ZnS, Z=44

## Structure for specimen

- description: ZnS / P3m1 (156)
  category_description: ZnS / P3m1 (156)

## 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: d652acf7-6471-4f32-9158-f45c4535bf5b
  filename: band_structure.png
  content_type: image/png
  size: 83929
  md5: 5036bc9b8527fac8dc84a9f9dd37c8cc
- id: e05c68df-7f52-44df-8124-6cdfb2d07ee5
  filename: projected_dos.png
  content_type: image/png
  size: 25461
  md5: 3b8a78884f16ffe124b2f4cb356f34b3
- id: 1e2fb571-03c7-4b14-b6ee-91c1cb5e20d3
  filename: thermal_properties.png
  content_type: image/png
  size: 26673
  md5: 5e78a68e1b245d61950ad1517283b954
- id: 68793cbe-074b-40d1-a75a-045cf27ebb64
  filename: total_dos.png
  content_type: image/png
  size: 19154
  md5: 1166cb2f3b376dbdaf79f116482835dc
- id: 57bca5cb-d734-451b-8102-68db4920fc21
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 107160
  md5: bac8cd149ad853b9d99adc3e13cac5ef
- id: 9595c5a6-b739-41ed-9ef2-3a5390b44873
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1224
  md5: b22f41057f393aacd85b6aa65aa70c22

## Thumbnail

fileset_id: d652acf7-6471-4f32-9158-f45c4535bf5b
filename: band_structure.png