# Ab-initio phonon calculation for Sb6Pb6S17 / P2_12_12 (18) / materials id 630376

https://mdr.nims.go.jp/datasets/e62ac630-638b-40e4-a56f-14c559c453e7

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/c8312f41-c98c-431c-b2bb-0f9742a521e7/download) ([Detail](https://mdr.nims.go.jp/filesets/c8312f41-c98c-431c-b2bb-0f9742a521e7.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/7db4eb35-8cbe-4f48-a2c9-1274cf2f25cc/download) ([Detail](https://mdr.nims.go.jp/filesets/7db4eb35-8cbe-4f48-a2c9-1274cf2f25cc.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/35b2f470-b7be-4c8f-b9b7-ab3634456f59/download) ([Detail](https://mdr.nims.go.jp/filesets/35b2f470-b7be-4c8f-b9b7-ab3634456f59.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/d8c6e343-7196-4f48-8b97-544ea745f110/download) ([Detail](https://mdr.nims.go.jp/filesets/d8c6e343-7196-4f48-8b97-544ea745f110.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e4189fa0-4678-4bbc-8add-90659b0145fb/download) ([Detail](https://mdr.nims.go.jp/filesets/e4189fa0-4678-4bbc-8add-90659b0145fb.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2329d6ec-89f9-4a45-9f97-325fcaabb3d8/download) ([Detail](https://mdr.nims.go.jp/filesets/2329d6ec-89f9-4a45-9f97-325fcaabb3d8.md))

## Id

e62ac630-638b-40e4-a56f-14c559c453e7

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-630376

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:51:48.496189Z

## Updated at

2023-05-14T09:57:20.192212Z

## Published at

2023-05-14T14:47:55.779555Z

## 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 Sb6Pb6S17 / P2_12_12 (18) / materials id
    630376
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Sb6Pb6S17 / P2_12_12 (18)
    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: Sb6Pb6S17
  schema: not_defined
- subject: P2_12_12 (18)
  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-630376/
  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: Sb6Pb6S17
  description: Sb6Pb6S17
  identifier: mp-630376

## Chemical composition

- identifier: mp-630376
  description: Sb6Pb6S17, Z=2

## Structure for specimen

- description: Sb6Pb6S17 / P2_12_12 (18)
  category_description: Sb6Pb6S17 / P2_12_12 (18)

## 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: c8312f41-c98c-431c-b2bb-0f9742a521e7
  filename: band_structure.png
  content_type: image/png
  size: 93202
  md5: 5f676b797cbf49432b1c43478289e751
- id: 7db4eb35-8cbe-4f48-a2c9-1274cf2f25cc
  filename: projected_dos.png
  content_type: image/png
  size: 46430
  md5: 2731e5fafa85c3f77207796e7b92dced
- id: 35b2f470-b7be-4c8f-b9b7-ab3634456f59
  filename: thermal_properties.png
  content_type: image/png
  size: 27810
  md5: aa471a65a8016c06e4ce891661bca615
- id: d8c6e343-7196-4f48-8b97-544ea745f110
  filename: total_dos.png
  content_type: image/png
  size: 27268
  md5: 72e8ed0c9e61733b22c6b0d87a837f3a
- id: e4189fa0-4678-4bbc-8add-90659b0145fb
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 94192
  md5: 1da898035955281d479c533bd3ea6cca
- id: 2329d6ec-89f9-4a45-9f97-325fcaabb3d8
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1404
  md5: 22a012ea3d9ed9cf1d38a9ad041f368a

## Thumbnail

fileset_id: c8312f41-c98c-431c-b2bb-0f9742a521e7
filename: band_structure.png