# Ab-initio phonon calculation for KBr / Fm-3m (225) / materials id 23251

https://mdr.nims.go.jp/datasets/a9c62dd8-dc6f-411b-9f86-352f32b5d1b6

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/a17b19c1-9edd-43d3-9198-74a824e177fb/download) ([Detail](https://mdr.nims.go.jp/filesets/a17b19c1-9edd-43d3-9198-74a824e177fb.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/dcb501d1-26f7-4c33-8867-1d51705cec1a/download) ([Detail](https://mdr.nims.go.jp/filesets/dcb501d1-26f7-4c33-8867-1d51705cec1a.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/a8612e4b-f45f-4927-97ef-2b6523383829/download) ([Detail](https://mdr.nims.go.jp/filesets/a8612e4b-f45f-4927-97ef-2b6523383829.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/81a5b6a2-37d9-41f0-b8ad-12897d65ef54/download) ([Detail](https://mdr.nims.go.jp/filesets/81a5b6a2-37d9-41f0-b8ad-12897d65ef54.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ea4f00ac-baf8-4b83-99fa-a41250de3689/download) ([Detail](https://mdr.nims.go.jp/filesets/ea4f00ac-baf8-4b83-99fa-a41250de3689.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ccf1bd37-2acb-4068-9d4c-f6e25e7cef9b/download) ([Detail](https://mdr.nims.go.jp/filesets/ccf1bd37-2acb-4068-9d4c-f6e25e7cef9b.md))

## Id

a9c62dd8-dc6f-411b-9f86-352f32b5d1b6

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-23251

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:42:28.683355Z

## Updated at

2023-05-14T09:45:31.264463Z

## Published at

2023-05-14T14:35:52.436418Z

## 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 KBr / Fm-3m (225) / materials id 23251
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for KBr / Fm-3m (225)
    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: KBr
  schema: not_defined
- subject: Fm-3m (225)
  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-23251/
  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: KBr
  description: KBr
  identifier: mp-23251

## Chemical composition

- identifier: mp-23251
  description: KBr, Z=4

## Structure for specimen

- description: KBr / Fm-3m (225)
  category_description: KBr / Fm-3m (225)

## 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: a17b19c1-9edd-43d3-9198-74a824e177fb
  filename: band_structure.png
  content_type: image/png
  size: 26246
  md5: d53f2a1f44004a219c8a8a44214fa9ab
- id: dcb501d1-26f7-4c33-8867-1d51705cec1a
  filename: projected_dos.png
  content_type: image/png
  size: 29338
  md5: 10f504ed9160ddd0b204e4afc30479bb
- id: a8612e4b-f45f-4927-97ef-2b6523383829
  filename: thermal_properties.png
  content_type: image/png
  size: 25602
  md5: f55828cf4688e17e617b315ee7942c26
- id: 81a5b6a2-37d9-41f0-b8ad-12897d65ef54
  filename: total_dos.png
  content_type: image/png
  size: 21250
  md5: 1eb4e9bfd4efe49fc5176b984e805d3a
- id: ea4f00ac-baf8-4b83-99fa-a41250de3689
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 1612
  md5: c242214f5a37d1a5573bd67befc2e29c
- id: ccf1bd37-2acb-4068-9d4c-f6e25e7cef9b
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 720
  md5: 0f55e736ee12ca7b471d31a9e134a891

## Thumbnail

fileset_id: a17b19c1-9edd-43d3-9198-74a824e177fb
filename: band_structure.png