# Ab-initio phonon calculation for Sb8Pb5S17 / C2/c (15) / materials id 642227

https://mdr.nims.go.jp/datasets/70e9425b-d7b7-45a0-9446-f90c9b68a6a3

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/d53e251b-f5af-4715-a97f-d0676c3f0507/download) ([Detail](https://mdr.nims.go.jp/filesets/d53e251b-f5af-4715-a97f-d0676c3f0507.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/c4248d67-829d-49b1-98d0-1d21076c98b4/download) ([Detail](https://mdr.nims.go.jp/filesets/c4248d67-829d-49b1-98d0-1d21076c98b4.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/1854667d-6935-488c-a0c3-4cfabadb1964/download) ([Detail](https://mdr.nims.go.jp/filesets/1854667d-6935-488c-a0c3-4cfabadb1964.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/20fd2e3e-c173-4506-8b15-73b1e207142e/download) ([Detail](https://mdr.nims.go.jp/filesets/20fd2e3e-c173-4506-8b15-73b1e207142e.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ddb8aa28-4e51-4f2f-90d0-6de24d87f057/download) ([Detail](https://mdr.nims.go.jp/filesets/ddb8aa28-4e51-4f2f-90d0-6de24d87f057.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e49a3d47-579d-4fbe-8c09-b98663360b9d/download) ([Detail](https://mdr.nims.go.jp/filesets/e49a3d47-579d-4fbe-8c09-b98663360b9d.md))

## Id

70e9425b-d7b7-45a0-9446-f90c9b68a6a3

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-642227

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:54:02.154778Z

## Updated at

2023-05-14T09:58:55.336401Z

## Published at

2023-05-14T14:48:13.736579Z

## 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 Sb8Pb5S17 / C2/c (15) / materials id 642227
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Sb8Pb5S17 / C2/c (15)
    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: Sb8Pb5S17
  schema: not_defined
- subject: C2/c (15)
  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-642227/
  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: Sb8Pb5S17
  description: Sb8Pb5S17
  identifier: mp-642227

## Chemical composition

- identifier: mp-642227
  description: Sb8Pb5S17, Z=4

## Structure for specimen

- description: Sb8Pb5S17 / C2/c (15)
  category_description: Sb8Pb5S17 / C2/c (15)

## 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: d53e251b-f5af-4715-a97f-d0676c3f0507
  filename: band_structure.png
  content_type: image/png
  size: 96415
  md5: 17d4088a08f4008a3658107e4be3c9a4
- id: c4248d67-829d-49b1-98d0-1d21076c98b4
  filename: projected_dos.png
  content_type: image/png
  size: 80768
  md5: 73ce2402032d5b1837ae1dd569510d18
- id: 1854667d-6935-488c-a0c3-4cfabadb1964
  filename: thermal_properties.png
  content_type: image/png
  size: 27730
  md5: 8ba4da5cba1c409e77361b10798fe310
- id: 20fd2e3e-c173-4506-8b15-73b1e207142e
  filename: total_dos.png
  content_type: image/png
  size: 30327
  md5: 689a0e050673415866b47296dc32dc80
- id: ddb8aa28-4e51-4f2f-90d0-6de24d87f057
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 104556
  md5: b4501121f13d7a058de98e24cc138568
- id: e49a3d47-579d-4fbe-8c09-b98663360b9d
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1560
  md5: '058a3805f5bb989de75ab582b69d3fae'

## Thumbnail

fileset_id: d53e251b-f5af-4715-a97f-d0676c3f0507
filename: band_structure.png