# Ab-initio phonon calculation for Ag2S / Cmc2_1 (36) / materials id 32669

https://mdr.nims.go.jp/datasets/2866087d-2adb-4837-92ea-dcd569c5c0fe

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/999cdfcd-1a0c-40ef-b118-dd2a824d72c2/download) ([Detail](https://mdr.nims.go.jp/filesets/999cdfcd-1a0c-40ef-b118-dd2a824d72c2.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/ddcecd9e-1c7e-4675-ad9b-4d1eb6851cbd/download) ([Detail](https://mdr.nims.go.jp/filesets/ddcecd9e-1c7e-4675-ad9b-4d1eb6851cbd.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/28e4e2b0-2eb1-41bd-ad98-099a5526cd50/download) ([Detail](https://mdr.nims.go.jp/filesets/28e4e2b0-2eb1-41bd-ad98-099a5526cd50.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/870f2172-2724-4b8c-8470-60a0521470be/download) ([Detail](https://mdr.nims.go.jp/filesets/870f2172-2724-4b8c-8470-60a0521470be.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b477c3c3-5582-4c61-ba9a-8bee0e1fd2ca/download) ([Detail](https://mdr.nims.go.jp/filesets/b477c3c3-5582-4c61-ba9a-8bee0e1fd2ca.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ac00656b-09dc-4e95-ba62-ce050bb5580e/download) ([Detail](https://mdr.nims.go.jp/filesets/ac00656b-09dc-4e95-ba62-ce050bb5580e.md))

## Id

2866087d-2adb-4837-92ea-dcd569c5c0fe

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-32669

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:18:52.033905Z

## Updated at

2023-05-14T09:49:07.649984Z

## Published at

2023-05-14T14:37:52.653061Z

## 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 Ag2S / Cmc2_1 (36) / materials id 32669
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Ag2S / Cmc2_1 (36)
    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: Ag2S
  schema: not_defined
- subject: Cmc2_1 (36)
  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-32669/
  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: Ag2S
  description: Ag2S
  identifier: mp-32669

## Chemical composition

- identifier: mp-32669
  description: Ag2S, Z=4

## Structure for specimen

- description: Ag2S / Cmc2_1 (36)
  category_description: Ag2S / Cmc2_1 (36)

## 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: 999cdfcd-1a0c-40ef-b118-dd2a824d72c2
  filename: band_structure.png
  content_type: image/png
  size: 65430
  md5: 0f2001c3adb1042f7b2c525d238ba845
- id: ddcecd9e-1c7e-4675-ad9b-4d1eb6851cbd
  filename: projected_dos.png
  content_type: image/png
  size: 32072
  md5: 1d95d8aa92d8e0f0ebad8270ff3dea39
- id: 28e4e2b0-2eb1-41bd-ad98-099a5526cd50
  filename: thermal_properties.png
  content_type: image/png
  size: 24950
  md5: ca70f27598d7b3497200e73e6f393f62
- id: 870f2172-2724-4b8c-8470-60a0521470be
  filename: total_dos.png
  content_type: image/png
  size: 21529
  md5: 74c1678da3d3ebbd51dd15e924b6656b
- id: b477c3c3-5582-4c61-ba9a-8bee0e1fd2ca
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 14504
  md5: 674179fbc28dfb7651fc985aee33b819
- id: ac00656b-09dc-4e95-ba62-ce050bb5580e
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 776
  md5: '029c2555c79d298dae847434fd5a95d8'

## Thumbnail

fileset_id: 999cdfcd-1a0c-40ef-b118-dd2a824d72c2
filename: band_structure.png