# Ab-initio phonon calculation for KBi6ClO9 / Ia-3d (230) / materials id 557071

https://mdr.nims.go.jp/datasets/0758c3cf-2911-41e4-babd-7541b544605d

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/1df3540d-dc19-47bc-83f0-ef1c2d536c49/download) ([Detail](https://mdr.nims.go.jp/filesets/1df3540d-dc19-47bc-83f0-ef1c2d536c49.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/f7d713ed-7487-449a-bc27-03dd811717cd/download) ([Detail](https://mdr.nims.go.jp/filesets/f7d713ed-7487-449a-bc27-03dd811717cd.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/eb43aa66-7b45-49a9-89e8-3d2b071c34dc/download) ([Detail](https://mdr.nims.go.jp/filesets/eb43aa66-7b45-49a9-89e8-3d2b071c34dc.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/754a32f6-84cb-4e6e-8a9d-e277fd1bc97c/download) ([Detail](https://mdr.nims.go.jp/filesets/754a32f6-84cb-4e6e-8a9d-e277fd1bc97c.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/57888ed9-713b-4a38-b293-5a71b926dfbd/download) ([Detail](https://mdr.nims.go.jp/filesets/57888ed9-713b-4a38-b293-5a71b926dfbd.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0160b546-2a0f-44a6-afb2-f03179e348d7/download) ([Detail](https://mdr.nims.go.jp/filesets/0160b546-2a0f-44a6-afb2-f03179e348d7.md))

## Id

0758c3cf-2911-41e4-babd-7541b544605d

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-557071

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:03:44.280224Z

## Updated at

2023-05-14T09:54:34.056234Z

## Published at

2023-05-14T14:43:02.896400Z

## 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 KBi6ClO9 / Ia-3d (230) / materials id 557071
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for KBi6ClO9 / Ia-3d (230)
    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: KBi6ClO9
  schema: not_defined
- subject: Ia-3d (230)
  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-557071/
  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: KBi6ClO9
  description: KBi6ClO9
  identifier: mp-557071

## Chemical composition

- identifier: mp-557071
  description: KBi6ClO9, Z=16

## Structure for specimen

- description: KBi6ClO9 / Ia-3d (230)
  category_description: KBi6ClO9 / Ia-3d (230)

## 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: 1df3540d-dc19-47bc-83f0-ef1c2d536c49
  filename: band_structure.png
  content_type: image/png
  size: 50981
  md5: 23ba68ac57604849239496b28181b40a
- id: f7d713ed-7487-449a-bc27-03dd811717cd
  filename: projected_dos.png
  content_type: image/png
  size: 45494
  md5: ce2f6317ef98f4dd5a1b004869eca688
- id: eb43aa66-7b45-49a9-89e8-3d2b071c34dc
  filename: thermal_properties.png
  content_type: image/png
  size: 27787
  md5: 1274a0b7d0e9bf5b59f96486283c0300
- id: 754a32f6-84cb-4e6e-8a9d-e277fd1bc97c
  filename: total_dos.png
  content_type: image/png
  size: 30252
  md5: 4fe88427ee34671d5c7c0590affa5444
- id: 57888ed9-713b-4a38-b293-5a71b926dfbd
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 48544
  md5: da0cd224190416eb70eb78ebeeeef27e
- id: 0160b546-2a0f-44a6-afb2-f03179e348d7
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1972
  md5: 7fded9c39eae8c0c069de41e88d85fec

## Thumbnail

fileset_id: 1df3540d-dc19-47bc-83f0-ef1c2d536c49
filename: band_structure.png