# Ab-initio phonon calculation for Sr10Al2ClF25 / Fd-3m (227) / materials id 555507

https://mdr.nims.go.jp/datasets/106c13c1-7068-4c1b-beb1-e5bc91faa83b

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/5bbf0bf2-9be1-4013-adc6-14d5c1e98f21/download) ([Detail](https://mdr.nims.go.jp/filesets/5bbf0bf2-9be1-4013-adc6-14d5c1e98f21.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/ff53624c-5bcf-4a14-86bc-079fdd25dbbc/download) ([Detail](https://mdr.nims.go.jp/filesets/ff53624c-5bcf-4a14-86bc-079fdd25dbbc.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/fdd377b2-1b5b-4049-af23-a79c9be9e45e/download) ([Detail](https://mdr.nims.go.jp/filesets/fdd377b2-1b5b-4049-af23-a79c9be9e45e.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/9ce69023-5e3e-49b1-ad1b-62a840a1c8c2/download) ([Detail](https://mdr.nims.go.jp/filesets/9ce69023-5e3e-49b1-ad1b-62a840a1c8c2.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/766f3f10-1f28-4261-aac7-7fed85bd363f/download) ([Detail](https://mdr.nims.go.jp/filesets/766f3f10-1f28-4261-aac7-7fed85bd363f.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4aac7741-1713-464c-9206-243aa8bad80e/download) ([Detail](https://mdr.nims.go.jp/filesets/4aac7741-1713-464c-9206-243aa8bad80e.md))

## Id

106c13c1-7068-4c1b-beb1-e5bc91faa83b

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-555507

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:55:31.543002Z

## Updated at

2023-05-14T09:46:15.294254Z

## Published at

2023-05-14T14:41:51.451786Z

## 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 Sr10Al2ClF25 / Fd-3m (227) / materials id
    555507
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Sr10Al2ClF25 / Fd-3m (227)
    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: Sr10Al2ClF25
  schema: not_defined
- subject: Fd-3m (227)
  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-555507/
  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: Sr10Al2ClF25
  description: Sr10Al2ClF25
  identifier: mp-555507

## Chemical composition

- identifier: mp-555507
  description: Sr10Al2ClF25, Z=8

## Structure for specimen

- description: Sr10Al2ClF25 / Fd-3m (227)
  category_description: Sr10Al2ClF25 / Fd-3m (227)

## 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: 5bbf0bf2-9be1-4013-adc6-14d5c1e98f21
  filename: band_structure.png
  content_type: image/png
  size: 47785
  md5: e815ac5833df4ba3bd0d4fe8d709ac47
- id: ff53624c-5bcf-4a14-86bc-079fdd25dbbc
  filename: projected_dos.png
  content_type: image/png
  size: 50803
  md5: 50b76c0fcb0d98e71d3fa7953440de73
- id: fdd377b2-1b5b-4049-af23-a79c9be9e45e
  filename: thermal_properties.png
  content_type: image/png
  size: 28285
  md5: 5a55287beb144a77cb929b2603090be4
- id: 9ce69023-5e3e-49b1-ad1b-62a840a1c8c2
  filename: total_dos.png
  content_type: image/png
  size: 29096
  md5: e1e0f5d11954d7c700437f4ac5b1ce73
- id: 766f3f10-1f28-4261-aac7-7fed85bd363f
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 42648
  md5: 95ed3c2050df5030650fca8d4e140429
- id: 4aac7741-1713-464c-9206-243aa8bad80e
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1852
  md5: b3fcbbc2451c797b03c4354a2624404c

## Thumbnail

fileset_id: 5bbf0bf2-9be1-4013-adc6-14d5c1e98f21
filename: band_structure.png