# Ab-initio phonon calculation for Ba2Zn(BO3)2 / Pca2_1 (29) / materials id 559138

https://mdr.nims.go.jp/datasets/37eb6f4f-fb07-4cb0-8b7d-aff657842307

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/118d0094-3456-4556-918c-1bf7c666912a/download) ([Detail](https://mdr.nims.go.jp/filesets/118d0094-3456-4556-918c-1bf7c666912a.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/5da47d76-5c01-480e-8b99-7dad7caf2a8c/download) ([Detail](https://mdr.nims.go.jp/filesets/5da47d76-5c01-480e-8b99-7dad7caf2a8c.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/213179bf-8764-4a73-a5f9-57ee03bc4791/download) ([Detail](https://mdr.nims.go.jp/filesets/213179bf-8764-4a73-a5f9-57ee03bc4791.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/1afd9f88-4529-4615-9938-10dc5cbcf6e3/download) ([Detail](https://mdr.nims.go.jp/filesets/1afd9f88-4529-4615-9938-10dc5cbcf6e3.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/477006a1-8290-48fa-ad4f-d617753635cc/download) ([Detail](https://mdr.nims.go.jp/filesets/477006a1-8290-48fa-ad4f-d617753635cc.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e4c1ff43-61f1-4b3e-ac4a-b18467dff834/download) ([Detail](https://mdr.nims.go.jp/filesets/e4c1ff43-61f1-4b3e-ac4a-b18467dff834.md))

## Id

37eb6f4f-fb07-4cb0-8b7d-aff657842307

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-559138

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:13:00.364705Z

## Updated at

2023-05-14T09:58:18.822090Z

## Published at

2023-05-14T14:44:23.985102Z

## 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 Ba2Zn(BO3)2 / Pca2_1 (29) / materials id
    559138
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Ba2Zn(BO3)2 / Pca2_1 (29)
    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: Ba2Zn(BO3)2
  schema: not_defined
- subject: Pca2_1 (29)
  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-559138/
  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: Ba2Zn(BO3)2
  description: Ba2Zn(BO3)2
  identifier: mp-559138

## Chemical composition

- identifier: mp-559138
  description: Ba2Zn(BO3)2, Z=8

## Structure for specimen

- description: Ba2Zn(BO3)2 / Pca2_1 (29)
  category_description: Ba2Zn(BO3)2 / Pca2_1 (29)

## 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: 118d0094-3456-4556-918c-1bf7c666912a
  filename: band_structure.png
  content_type: image/png
  size: 41314
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- id: 5da47d76-5c01-480e-8b99-7dad7caf2a8c
  filename: projected_dos.png
  content_type: image/png
  size: 34946
  md5: 8361f4f63a5853028b87ba0ec9f42b28
- id: 213179bf-8764-4a73-a5f9-57ee03bc4791
  filename: thermal_properties.png
  content_type: image/png
  size: 26360
  md5: cfb5e89bb50aba5d4e8faa4016f14c9f
- id: 1afd9f88-4529-4615-9938-10dc5cbcf6e3
  filename: total_dos.png
  content_type: image/png
  size: 25225
  md5: c704d594f8461b4f915e8583f7d45095
- id: 477006a1-8290-48fa-ad4f-d617753635cc
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 117484
  md5: a9c90a93327a2309c2f7dd34ba2d579f
- id: e4c1ff43-61f1-4b3e-ac4a-b18467dff834
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1608
  md5: 7e4773f5636da16336d23cd727d547e6

## Thumbnail

fileset_id: 118d0094-3456-4556-918c-1bf7c666912a
filename: band_structure.png