# Ab-initio phonon calculation for CaAlSiO4F / C2/c (15) / materials id 6873

https://mdr.nims.go.jp/datasets/9b775d65-dfc5-4038-919b-a11bda4d118d

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/89964c61-fcad-4223-b7f8-1d53856eb876/download) ([Detail](https://mdr.nims.go.jp/filesets/89964c61-fcad-4223-b7f8-1d53856eb876.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/f1a45204-ba16-4c1e-a94b-0ce75e38b906/download) ([Detail](https://mdr.nims.go.jp/filesets/f1a45204-ba16-4c1e-a94b-0ce75e38b906.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/87c49db3-b84d-4bba-91a5-b71af6f93fc3/download) ([Detail](https://mdr.nims.go.jp/filesets/87c49db3-b84d-4bba-91a5-b71af6f93fc3.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/38dd44eb-6e98-4db8-bce0-ffddf65baba3/download) ([Detail](https://mdr.nims.go.jp/filesets/38dd44eb-6e98-4db8-bce0-ffddf65baba3.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b0c37eb3-b996-43c0-bf72-a0673355c35c/download) ([Detail](https://mdr.nims.go.jp/filesets/b0c37eb3-b996-43c0-bf72-a0673355c35c.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4b259c28-4801-4e3c-bba6-d1768a8569f0/download) ([Detail](https://mdr.nims.go.jp/filesets/4b259c28-4801-4e3c-bba6-d1768a8569f0.md))

## Id

9b775d65-dfc5-4038-919b-a11bda4d118d

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-6873

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:09:39.249851Z

## Updated at

2023-05-14T09:59:39.957938Z

## Published at

2023-05-14T14:55:22.532747Z

## 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 CaAlSiO4F / C2/c (15) / materials id 6873
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for CaAlSiO4F / C2/c (15)
    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: CaAlSiO4F
  schema: not_defined
- subject: C2/c (15)
  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-6873/
  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: CaAlSiO4F
  description: CaAlSiO4F
  identifier: mp-6873

## Chemical composition

- identifier: mp-6873
  description: CaAlSiO4F, Z=4

## Structure for specimen

- description: CaAlSiO4F / C2/c (15)
  category_description: CaAlSiO4F / C2/c (15)

## 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: 89964c61-fcad-4223-b7f8-1d53856eb876
  filename: band_structure.png
  content_type: image/png
  size: 86812
  md5: cd4e22e7e26ab1457204f0dd2829f433
- id: f1a45204-ba16-4c1e-a94b-0ce75e38b906
  filename: projected_dos.png
  content_type: image/png
  size: 58682
  md5: 1fd5ef2f830ca2a9e6224c25be45f759
- id: 87c49db3-b84d-4bba-91a5-b71af6f93fc3
  filename: thermal_properties.png
  content_type: image/png
  size: 27907
  md5: c1234ef7b46ef2e933754a4d978f6357
- id: 38dd44eb-6e98-4db8-bce0-ffddf65baba3
  filename: total_dos.png
  content_type: image/png
  size: 26006
  md5: ed27d7a7f239663182c2f0cb92886b17
- id: b0c37eb3-b996-43c0-bf72-a0673355c35c
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 33588
  md5: 8a7bf2e6c6abcb67680a6b50fd30f13f
- id: 4b259c28-4801-4e3c-bba6-d1768a8569f0
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 948
  md5: 73ee4c58acaa9f56b965cd9378124ea1

## Thumbnail

fileset_id: 89964c61-fcad-4223-b7f8-1d53856eb876
filename: band_structure.png