# Ab-initio phonon calculation for BaSi2O5 / Pnma (62) / materials id 3031

https://mdr.nims.go.jp/datasets/90826555-a7b6-4158-8710-4b80e641fc42

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/ca959cd4-ddbc-434e-9a83-99270c8a0a8e/download) ([Detail](https://mdr.nims.go.jp/filesets/ca959cd4-ddbc-434e-9a83-99270c8a0a8e.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/7d175bdf-fa37-4907-bc85-2493cf245049/download) ([Detail](https://mdr.nims.go.jp/filesets/7d175bdf-fa37-4907-bc85-2493cf245049.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/21a99f27-d710-40d1-ab81-6cf0a56c9c11/download) ([Detail](https://mdr.nims.go.jp/filesets/21a99f27-d710-40d1-ab81-6cf0a56c9c11.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/5ce73f4a-661c-4451-a423-29bef4d822d7/download) ([Detail](https://mdr.nims.go.jp/filesets/5ce73f4a-661c-4451-a423-29bef4d822d7.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a45be74a-fed1-4c0d-9731-7091772b9dca/download) ([Detail](https://mdr.nims.go.jp/filesets/a45be74a-fed1-4c0d-9731-7091772b9dca.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/78e91a32-1b83-49bd-9d19-7eafdae6ebca/download) ([Detail](https://mdr.nims.go.jp/filesets/78e91a32-1b83-49bd-9d19-7eafdae6ebca.md))

## Id

90826555-a7b6-4158-8710-4b80e641fc42

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-3031

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:14:27.223316Z

## Updated at

2023-05-14T09:44:19.082187Z

## Published at

2023-05-14T14:37:14.801752Z

## 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 BaSi2O5 / Pnma (62) / materials id 3031
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for BaSi2O5 / Pnma (62)
    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: BaSi2O5
  schema: not_defined
- subject: Pnma (62)
  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-3031/
  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: BaSi2O5
  description: BaSi2O5
  identifier: mp-3031

## Chemical composition

- identifier: mp-3031
  description: BaSi2O5, Z=4

## Structure for specimen

- description: BaSi2O5 / Pnma (62)
  category_description: BaSi2O5 / Pnma (62)

## 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: ca959cd4-ddbc-434e-9a83-99270c8a0a8e
  filename: band_structure.png
  content_type: image/png
  size: 86969
  md5: 456f2ccd5baa31129fee099b87af0855
- id: 7d175bdf-fa37-4907-bc85-2493cf245049
  filename: projected_dos.png
  content_type: image/png
  size: 38616
  md5: 9f097fdb37a6150fd1bb66052e5fdf38
- id: 21a99f27-d710-40d1-ab81-6cf0a56c9c11
  filename: thermal_properties.png
  content_type: image/png
  size: 27313
  md5: 4ab719f69e9180118be445a033a2663d
- id: 5ce73f4a-661c-4451-a423-29bef4d822d7
  filename: total_dos.png
  content_type: image/png
  size: 23871
  md5: 60083d06f96c9b7f7bc40287a156dc4d
- id: a45be74a-fed1-4c0d-9731-7091772b9dca
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 33496
  md5: 2f6c66573aa52377feff5719991aa0b0
- id: 78e91a32-1b83-49bd-9d19-7eafdae6ebca
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 968
  md5: 41406f9f02a39fefd6b856dcca3aa13f

## Thumbnail

fileset_id: ca959cd4-ddbc-434e-9a83-99270c8a0a8e
filename: band_structure.png