# Ab-initio phonon calculation for KSbF6 / Ia-3 (206) / materials id 541908

https://mdr.nims.go.jp/datasets/0428dfe9-5be0-4dae-b37f-91e5516fa3ab

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/27dd1dce-507d-41d0-8f49-c87fd448a731/download) ([Detail](https://mdr.nims.go.jp/filesets/27dd1dce-507d-41d0-8f49-c87fd448a731.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/4530597d-aec8-4e1e-a9db-08fd6c1164ac/download) ([Detail](https://mdr.nims.go.jp/filesets/4530597d-aec8-4e1e-a9db-08fd6c1164ac.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/f51b3ca8-daff-4832-8f9a-a17375b5c8dd/download) ([Detail](https://mdr.nims.go.jp/filesets/f51b3ca8-daff-4832-8f9a-a17375b5c8dd.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/8a52ca79-ae34-4f8e-bc68-2458509361db/download) ([Detail](https://mdr.nims.go.jp/filesets/8a52ca79-ae34-4f8e-bc68-2458509361db.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ba7bdbd5-1f38-4282-ad2d-9105247ba3c2/download) ([Detail](https://mdr.nims.go.jp/filesets/ba7bdbd5-1f38-4282-ad2d-9105247ba3c2.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cdbf2451-3632-47c3-810f-89111a72ab2b/download) ([Detail](https://mdr.nims.go.jp/filesets/cdbf2451-3632-47c3-810f-89111a72ab2b.md))

## Id

0428dfe9-5be0-4dae-b37f-91e5516fa3ab

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-541908

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:41:51.311868Z

## Updated at

2023-05-14T09:44:56.176512Z

## Published at

2023-05-14T14:52:55.289379Z

## 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 KSbF6 / Ia-3 (206) / materials id 541908
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for KSbF6 / Ia-3 (206)
    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: KSbF6
  schema: not_defined
- subject: Ia-3 (206)
  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-541908/
  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: KSbF6
  description: KSbF6
  identifier: mp-541908

## Chemical composition

- identifier: mp-541908
  description: KSbF6, Z=8

## Structure for specimen

- description: KSbF6 / Ia-3 (206)
  category_description: KSbF6 / Ia-3 (206)

## 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: 27dd1dce-507d-41d0-8f49-c87fd448a731
  filename: band_structure.png
  content_type: image/png
  size: 37403
  md5: 9035715b300976b73c7a0e1650b97b5b
- id: 4530597d-aec8-4e1e-a9db-08fd6c1164ac
  filename: projected_dos.png
  content_type: image/png
  size: 27569
  md5: 65ee641140c5b11bedf256ba9b4400d7
- id: f51b3ca8-daff-4832-8f9a-a17375b5c8dd
  filename: thermal_properties.png
  content_type: image/png
  size: 27723
  md5: de5524a428bf5f7e476c8a8a0f2ef6e1
- id: 8a52ca79-ae34-4f8e-bc68-2458509361db
  filename: total_dos.png
  content_type: image/png
  size: 21646
  md5: 52f76436fc994caf49ba7b659bbe5fb5
- id: ba7bdbd5-1f38-4282-ad2d-9105247ba3c2
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 6744
  md5: 1c743fc576e29ce0207d900dc4cd19a9
- id: cdbf2451-3632-47c3-810f-89111a72ab2b
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1004
  md5: dc23bc3885a521fe15123b13b8bdedf7

## Thumbnail

fileset_id: 27dd1dce-507d-41d0-8f49-c87fd448a731
filename: band_structure.png