# Ab-initio phonon calculation for CaAlB3O7 / Cmme (67) / materials id 556532

https://mdr.nims.go.jp/datasets/42f3ad79-ac56-40a7-9575-43daf6ba96c2

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/b9aee1b6-325a-4d43-8966-5ccd22cc6044/download) ([Detail](https://mdr.nims.go.jp/filesets/b9aee1b6-325a-4d43-8966-5ccd22cc6044.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/e57366b6-570e-4b65-9135-f478739991d2/download) ([Detail](https://mdr.nims.go.jp/filesets/e57366b6-570e-4b65-9135-f478739991d2.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/f249d403-4a03-4d0a-8215-1f2e8591beba/download) ([Detail](https://mdr.nims.go.jp/filesets/f249d403-4a03-4d0a-8215-1f2e8591beba.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/83454f75-c531-4510-80b6-2e29dd0bb201/download) ([Detail](https://mdr.nims.go.jp/filesets/83454f75-c531-4510-80b6-2e29dd0bb201.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7c31f6db-823a-4804-8167-9c1a0b25f4c2/download) ([Detail](https://mdr.nims.go.jp/filesets/7c31f6db-823a-4804-8167-9c1a0b25f4c2.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3944af36-f55b-4120-94de-9beb79f0ca63/download) ([Detail](https://mdr.nims.go.jp/filesets/3944af36-f55b-4120-94de-9beb79f0ca63.md))

## Id

42f3ad79-ac56-40a7-9575-43daf6ba96c2

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-556532

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:00:30.824336Z

## Updated at

2023-05-14T09:52:46.229672Z

## Published at

2023-05-14T14:42:37.389872Z

## 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 CaAlB3O7 / Cmme (67) / materials id 556532
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for CaAlB3O7 / Cmme (67)
    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: CaAlB3O7
  schema: not_defined
- subject: Cmme (67)
  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-556532/
  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: CaAlB3O7
  description: CaAlB3O7
  identifier: mp-556532

## Chemical composition

- identifier: mp-556532
  description: CaAlB3O7, Z=4

## Structure for specimen

- description: CaAlB3O7 / Cmme (67)
  category_description: CaAlB3O7 / Cmme (67)

## 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

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  filename: band_structure.png
  content_type: image/png
  size: 120483
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  filename: projected_dos.png
  content_type: image/png
  size: 56694
  md5: 16dc18e08b472be37e2003695a23d94a
- id: f249d403-4a03-4d0a-8215-1f2e8591beba
  filename: thermal_properties.png
  content_type: image/png
  size: 29440
  md5: 0776c91af994c14e7bdeeb72d13e5cb5
- id: 83454f75-c531-4510-80b6-2e29dd0bb201
  filename: total_dos.png
  content_type: image/png
  size: 28924
  md5: eaa3b2af6489c621d6318c9ca0afe99e
- id: 7c31f6db-823a-4804-8167-9c1a0b25f4c2
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 23156
  md5: 41dda5b52636fbc24f17e174c7cd529d
- id: 3944af36-f55b-4120-94de-9beb79f0ca63
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 988
  md5: d136b8a85c20ae50e54daefba1a42b07

## Thumbnail

fileset_id: b9aee1b6-325a-4d43-8966-5ccd22cc6044
filename: band_structure.png