# Ab-initio phonon calculation for Na3BP2 / P2_1/c (14) / materials id 29370

https://mdr.nims.go.jp/datasets/15109834-d43b-4911-8333-263dfae55c81

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/62e21c60-47e1-4b67-80f0-642e56ef4d53/download) ([Detail](https://mdr.nims.go.jp/filesets/62e21c60-47e1-4b67-80f0-642e56ef4d53.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/4e7beb26-57d1-4bb0-bb44-7f8af4807211/download) ([Detail](https://mdr.nims.go.jp/filesets/4e7beb26-57d1-4bb0-bb44-7f8af4807211.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/98221452-c6ec-4d0f-b5fd-99e0d31a8ab2/download) ([Detail](https://mdr.nims.go.jp/filesets/98221452-c6ec-4d0f-b5fd-99e0d31a8ab2.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/9e1a126c-2226-4549-bb1f-3c5d68269faa/download) ([Detail](https://mdr.nims.go.jp/filesets/9e1a126c-2226-4549-bb1f-3c5d68269faa.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/87786d49-4c19-4665-b197-2ebaf8816b07/download) ([Detail](https://mdr.nims.go.jp/filesets/87786d49-4c19-4665-b197-2ebaf8816b07.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/94bbf1ec-d2fa-4a5a-ab16-720b7e877086/download) ([Detail](https://mdr.nims.go.jp/filesets/94bbf1ec-d2fa-4a5a-ab16-720b7e877086.md))

## Id

15109834-d43b-4911-8333-263dfae55c81

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-29370

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:08:47.549491Z

## Updated at

2023-05-14T09:49:21.227349Z

## Published at

2023-05-14T14:51:37.712339Z

## 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 Na3BP2 / P2_1/c (14) / materials id 29370
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Na3BP2 / 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: Na3BP2
  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-29370/
  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: Na3BP2
  description: Na3BP2
  identifier: mp-29370

## Chemical composition

- identifier: mp-29370
  description: Na3BP2, Z=4

## Structure for specimen

- description: Na3BP2 / P2_1/c (14)
  category_description: Na3BP2 / 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: 62e21c60-47e1-4b67-80f0-642e56ef4d53
  filename: band_structure.png
  content_type: image/png
  size: 34734
  md5: 14ce7ab8d5d1de9cb2a940f334f12bd8
- id: 4e7beb26-57d1-4bb0-bb44-7f8af4807211
  filename: projected_dos.png
  content_type: image/png
  size: 27246
  md5: 22f6eac0bf459cb60bd305ddd33c310e
- id: 98221452-c6ec-4d0f-b5fd-99e0d31a8ab2
  filename: thermal_properties.png
  content_type: image/png
  size: 27119
  md5: 4cc68ef6012fcedb8efb77de9ef20997
- id: 9e1a126c-2226-4549-bb1f-3c5d68269faa
  filename: total_dos.png
  content_type: image/png
  size: 18772
  md5: 9287a2e7fb7874777221a303b870a4c6
- id: 87786d49-4c19-4665-b197-2ebaf8816b07
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 33500
  md5: 2ad74cf390f9086bb80ceb993b475bf8
- id: 94bbf1ec-d2fa-4a5a-ab16-720b7e877086
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1044
  md5: 5fc7be044c654c64dc93474040025134

## Thumbnail

fileset_id: 62e21c60-47e1-4b67-80f0-642e56ef4d53
filename: band_structure.png