# Ab-initio phonon calculation for CaB4O7 / P2_1/c (14) / materials id 556214

https://mdr.nims.go.jp/datasets/a7bee531-24d9-42e9-8d8c-569ba2b3955c

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/7b5146b9-9f41-4ea6-adfe-903e29dc1597/download) ([Detail](https://mdr.nims.go.jp/filesets/7b5146b9-9f41-4ea6-adfe-903e29dc1597.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/39aec259-f45e-47dd-97a5-d2e6e01968bc/download) ([Detail](https://mdr.nims.go.jp/filesets/39aec259-f45e-47dd-97a5-d2e6e01968bc.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/1ca950de-5651-4f2c-8d44-bfd701dac7d4/download) ([Detail](https://mdr.nims.go.jp/filesets/1ca950de-5651-4f2c-8d44-bfd701dac7d4.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/01ef0506-f284-4c1a-b98a-fda5c285421f/download) ([Detail](https://mdr.nims.go.jp/filesets/01ef0506-f284-4c1a-b98a-fda5c285421f.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6018d645-46db-401f-9f0b-d128268647c6/download) ([Detail](https://mdr.nims.go.jp/filesets/6018d645-46db-401f-9f0b-d128268647c6.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e8c55330-0a93-47f6-a375-7824d1f32ac3/download) ([Detail](https://mdr.nims.go.jp/filesets/e8c55330-0a93-47f6-a375-7824d1f32ac3.md))

## Id

a7bee531-24d9-42e9-8d8c-569ba2b3955c

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-556214

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:59:00.111510Z

## Updated at

2023-05-14T09:51:43.999152Z

## Published at

2023-05-14T14:42:21.053868Z

## 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 CaB4O7 / P2_1/c (14) / materials id 556214
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for CaB4O7 / P2_1/c (14)
    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: CaB4O7
  schema: not_defined
- subject: P2_1/c (14)
  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-556214/
  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: CaB4O7
  description: CaB4O7
  identifier: mp-556214

## Chemical composition

- identifier: mp-556214
  description: CaB4O7, Z=8

## Structure for specimen

- description: CaB4O7 / P2_1/c (14)
  category_description: CaB4O7 / P2_1/c (14)

## 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: 7b5146b9-9f41-4ea6-adfe-903e29dc1597
  filename: band_structure.png
  content_type: image/png
  size: 75293
  md5: 3950fff480313dd7fdaca8b28c45c397
- id: 39aec259-f45e-47dd-97a5-d2e6e01968bc
  filename: projected_dos.png
  content_type: image/png
  size: 56974
  md5: a64cdbedb4d2e2664706fc531cd6f164
- id: 1ca950de-5651-4f2c-8d44-bfd701dac7d4
  filename: thermal_properties.png
  content_type: image/png
  size: 29182
  md5: 1911838a113793ea9da66515303a68ae
- id: 01ef0506-f284-4c1a-b98a-fda5c285421f
  filename: total_dos.png
  content_type: image/png
  size: 30858
  md5: 89dd2d235ffdf55d5dc097ead68f60c5
- id: 6018d645-46db-401f-9f0b-d128268647c6
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 143216
  md5: ea709357ead950015e8a9d32d3abfc02
- id: e8c55330-0a93-47f6-a375-7824d1f32ac3
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1792
  md5: d6a907cbd9156d694a8543f4c714265d

## Thumbnail

fileset_id: 7b5146b9-9f41-4ea6-adfe-903e29dc1597
filename: band_structure.png