# Ab-initio phonon calculation for SrAlF5 / I4 (79) / materials id 540653

https://mdr.nims.go.jp/datasets/1d6ad09a-c9ac-423d-8bc4-f1b5c3f77f0c

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/e8c77a3a-9446-43a6-a0b2-eeab905a0aad/download) ([Detail](https://mdr.nims.go.jp/filesets/e8c77a3a-9446-43a6-a0b2-eeab905a0aad.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/762e8eaf-0469-4119-946f-7872403fc6be/download) ([Detail](https://mdr.nims.go.jp/filesets/762e8eaf-0469-4119-946f-7872403fc6be.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/60022b8f-dab6-4b5d-80ec-cd21f7122b01/download) ([Detail](https://mdr.nims.go.jp/filesets/60022b8f-dab6-4b5d-80ec-cd21f7122b01.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/cacac3f5-fe98-4904-9dc9-cc73a84b92c5/download) ([Detail](https://mdr.nims.go.jp/filesets/cacac3f5-fe98-4904-9dc9-cc73a84b92c5.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/15982d7f-1315-4afe-83c8-122bfb3beb75/download) ([Detail](https://mdr.nims.go.jp/filesets/15982d7f-1315-4afe-83c8-122bfb3beb75.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/63da5d16-3fa7-400e-b4d3-85c91aab2513/download) ([Detail](https://mdr.nims.go.jp/filesets/63da5d16-3fa7-400e-b4d3-85c91aab2513.md))

## Id

1d6ad09a-c9ac-423d-8bc4-f1b5c3f77f0c

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-540653

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:38:30.123798Z

## Updated at

2023-05-14T09:52:11.976922Z

## Published at

2023-05-14T14:52:28.220332Z

## 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 SrAlF5 / I4 (79) / materials id 540653
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for SrAlF5 / I4 (79)
    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: SrAlF5
  schema: not_defined
- subject: I4 (79)
  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-540653/
  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: SrAlF5
  description: SrAlF5
  identifier: mp-540653

## Chemical composition

- identifier: mp-540653
  description: SrAlF5, Z=16

## Structure for specimen

- description: SrAlF5 / I4 (79)
  category_description: SrAlF5 / I4 (79)

## 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: e8c77a3a-9446-43a6-a0b2-eeab905a0aad
  filename: band_structure.png
  content_type: image/png
  size: 83297
  md5: daa06c4a26580bbf71237f5f5438e39c
- id: 762e8eaf-0469-4119-946f-7872403fc6be
  filename: projected_dos.png
  content_type: image/png
  size: 48073
  md5: a6ef1e679d99f62634a9b6996b98093a
- id: 60022b8f-dab6-4b5d-80ec-cd21f7122b01
  filename: thermal_properties.png
  content_type: image/png
  size: 27527
  md5: 5e8d7e98f0aeb9cecbd527c21b1b487b
- id: cacac3f5-fe98-4904-9dc9-cc73a84b92c5
  filename: total_dos.png
  content_type: image/png
  size: 29340
  md5: 2a195241c9279edf45bd5fc95c7fa470
- id: 15982d7f-1315-4afe-83c8-122bfb3beb75
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 89600
  md5: 61b726f461b13a4e2b18982ff22fd444
- id: 63da5d16-3fa7-400e-b4d3-85c91aab2513
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1544
  md5: be258d08ea95f74d937ea76fecf2d892

## Thumbnail

fileset_id: e8c77a3a-9446-43a6-a0b2-eeab905a0aad
filename: band_structure.png