# Ab-initio phonon calculation for Na4B2O5 / C2/c (15) / materials id 27564

https://mdr.nims.go.jp/datasets/a94a3fa6-1881-44a7-b94c-e21fdb564b4f

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/1ee7e38d-4ec8-4aef-8daa-b89713907747/download) ([Detail](https://mdr.nims.go.jp/filesets/1ee7e38d-4ec8-4aef-8daa-b89713907747.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/cbee678a-23d6-465e-a8c0-810380e71909/download) ([Detail](https://mdr.nims.go.jp/filesets/cbee678a-23d6-465e-a8c0-810380e71909.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/3eb2e2c5-1bd6-4443-802a-9a33a3d7d21f/download) ([Detail](https://mdr.nims.go.jp/filesets/3eb2e2c5-1bd6-4443-802a-9a33a3d7d21f.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/fe8b8e77-f795-4a83-849d-570683fbf9cf/download) ([Detail](https://mdr.nims.go.jp/filesets/fe8b8e77-f795-4a83-849d-570683fbf9cf.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cea56745-d995-4f49-8ba5-170f271ca108/download) ([Detail](https://mdr.nims.go.jp/filesets/cea56745-d995-4f49-8ba5-170f271ca108.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/07e19889-f36b-485d-a1b6-43f262e21063/download) ([Detail](https://mdr.nims.go.jp/filesets/07e19889-f36b-485d-a1b6-43f262e21063.md))

## Id

a94a3fa6-1881-44a7-b94c-e21fdb564b4f

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-27564

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:54:22.761993Z

## Updated at

2023-05-14T09:43:09.155470Z

## Published at

2023-05-14T14:49:30.238240Z

## 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 Na4B2O5 / C2/c (15) / materials id 27564
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Na4B2O5 / 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: Na4B2O5
  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-27564/
  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: Na4B2O5
  description: Na4B2O5
  identifier: mp-27564

## Chemical composition

- identifier: mp-27564
  description: Na4B2O5, Z=4

## Structure for specimen

- description: Na4B2O5 / C2/c (15)
  category_description: Na4B2O5 / 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: 1ee7e38d-4ec8-4aef-8daa-b89713907747
  filename: band_structure.png
  content_type: image/png
  size: 53507
  md5: 3920359793bd19e8b09ea8a214a6894e
- id: cbee678a-23d6-465e-a8c0-810380e71909
  filename: projected_dos.png
  content_type: image/png
  size: 41017
  md5: ae9a5547b72c6fa6f568700659a26a4b
- id: 3eb2e2c5-1bd6-4443-802a-9a33a3d7d21f
  filename: thermal_properties.png
  content_type: image/png
  size: 29547
  md5: 0741b31c718c6d747700a2089fdf2c83
- id: fe8b8e77-f795-4a83-849d-570683fbf9cf
  filename: total_dos.png
  content_type: image/png
  size: 22996
  md5: 68264f6c5bafe0fdc82471af0ee4f207
- id: cea56745-d995-4f49-8ba5-170f271ca108
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 31296
  md5: 8fa4483724dfe582fcda68216f68da94
- id: 07e19889-f36b-485d-a1b6-43f262e21063
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1028
  md5: 54307431bca37c97df6c7dbd980602ce

## Thumbnail

fileset_id: 1ee7e38d-4ec8-4aef-8daa-b89713907747
filename: band_structure.png