# Ab-initio phonon calculation for K2Bi8Se13 / C2/m (12) / materials id 28800

https://mdr.nims.go.jp/datasets/23dbfeab-525c-43f8-98c6-ba7870661f89

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/9caea914-1e44-47db-977f-bd9acddb83e6/download) ([Detail](https://mdr.nims.go.jp/filesets/9caea914-1e44-47db-977f-bd9acddb83e6.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/8f9a3da3-5056-42c3-8505-0dd18c84ac14/download) ([Detail](https://mdr.nims.go.jp/filesets/8f9a3da3-5056-42c3-8505-0dd18c84ac14.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/0c72adcc-7cc5-4f57-9e21-a743700b8fff/download) ([Detail](https://mdr.nims.go.jp/filesets/0c72adcc-7cc5-4f57-9e21-a743700b8fff.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/8cd26ea4-1549-4201-967c-d74530c1d846/download) ([Detail](https://mdr.nims.go.jp/filesets/8cd26ea4-1549-4201-967c-d74530c1d846.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0b42cb7a-8758-4e9f-bba6-9dcc36877852/download) ([Detail](https://mdr.nims.go.jp/filesets/0b42cb7a-8758-4e9f-bba6-9dcc36877852.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f30f7550-acdd-4814-8f64-6eaca6d3eaf2/download) ([Detail](https://mdr.nims.go.jp/filesets/f30f7550-acdd-4814-8f64-6eaca6d3eaf2.md))

## Id

23dbfeab-525c-43f8-98c6-ba7870661f89

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-28800

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:03:48.250808Z

## Updated at

2023-05-14T09:46:20.759937Z

## Published at

2023-05-14T14:50:40.999757Z

## 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 K2Bi8Se13 / C2/m (12) / materials id 28800
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for K2Bi8Se13 / C2/m (12)
    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: K2Bi8Se13
  schema: not_defined
- subject: C2/m (12)
  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-28800/
  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: K2Bi8Se13
  description: K2Bi8Se13
  identifier: mp-28800

## Chemical composition

- identifier: mp-28800
  description: K2Bi8Se13, Z=2

## Structure for specimen

- description: K2Bi8Se13 / C2/m (12)
  category_description: K2Bi8Se13 / C2/m (12)

## 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: 9caea914-1e44-47db-977f-bd9acddb83e6
  filename: band_structure.png
  content_type: image/png
  size: 164085
  md5: 6ecde6b6c623ded9b9f84ff5de03bd95
- id: 8f9a3da3-5056-42c3-8505-0dd18c84ac14
  filename: projected_dos.png
  content_type: image/png
  size: 32474
  md5: '09771acdfdf4e2ec3521df0173bcd2e3'
- id: 0c72adcc-7cc5-4f57-9e21-a743700b8fff
  filename: thermal_properties.png
  content_type: image/png
  size: 26741
  md5: 31320d44dd11615d1ab81e2c2469d4e0
- id: 8cd26ea4-1549-4201-967c-d74530c1d846
  filename: total_dos.png
  content_type: image/png
  size: 23542
  md5: a4d0eb10e5488f33730cf31252ffdc5c
- id: 0b42cb7a-8758-4e9f-bba6-9dcc36877852
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 55444
  md5: 76ee0747e2ef832c09f9fd60623dc0f5
- id: f30f7550-acdd-4814-8f64-6eaca6d3eaf2
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1084
  md5: a5ff59d7e5a175901694ef63aec2be6f

## Thumbnail

fileset_id: 9caea914-1e44-47db-977f-bd9acddb83e6
filename: band_structure.png