# Ab-initio phonon calculation for SrB4O7 / Pmn2_1 (31) / materials id 5540

https://mdr.nims.go.jp/datasets/d90861fe-dc4b-44ab-ade2-158e410c8686

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/e65aabee-57a4-43bc-bdb1-ce1a50de840e/download) ([Detail](https://mdr.nims.go.jp/filesets/e65aabee-57a4-43bc-bdb1-ce1a50de840e.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/ac05b594-63ab-4d40-a15d-17c08612006c/download) ([Detail](https://mdr.nims.go.jp/filesets/ac05b594-63ab-4d40-a15d-17c08612006c.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/ff192299-2074-48c2-a0c2-44f22d7f6c43/download) ([Detail](https://mdr.nims.go.jp/filesets/ff192299-2074-48c2-a0c2-44f22d7f6c43.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/99574dae-4151-47e0-be4c-293502c80135/download) ([Detail](https://mdr.nims.go.jp/filesets/99574dae-4151-47e0-be4c-293502c80135.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/97806019-f305-434a-885a-dcf2b76fbb8f/download) ([Detail](https://mdr.nims.go.jp/filesets/97806019-f305-434a-885a-dcf2b76fbb8f.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/83bcbf75-e090-4845-aafa-88da93a0dc11/download) ([Detail](https://mdr.nims.go.jp/filesets/83bcbf75-e090-4845-aafa-88da93a0dc11.md))

## Id

d90861fe-dc4b-44ab-ade2-158e410c8686

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-5540

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:47:44.366379Z

## Updated at

2023-05-14T09:52:45.232192Z

## Published at

2023-05-14T14:40:51.076932Z

## 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 SrB4O7 / Pmn2_1 (31) / materials id 5540
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for SrB4O7 / Pmn2_1 (31)
    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: SrB4O7
  schema: not_defined
- subject: Pmn2_1 (31)
  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-5540/
  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: SrB4O7
  description: SrB4O7
  identifier: mp-5540

## Chemical composition

- identifier: mp-5540
  description: SrB4O7, Z=2

## Structure for specimen

- description: SrB4O7 / Pmn2_1 (31)
  category_description: SrB4O7 / Pmn2_1 (31)

## 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: e65aabee-57a4-43bc-bdb1-ce1a50de840e
  filename: band_structure.png
  content_type: image/png
  size: 128266
  md5: c50008558676f2697f9ddd1f50225bed
- id: ac05b594-63ab-4d40-a15d-17c08612006c
  filename: projected_dos.png
  content_type: image/png
  size: 44302
  md5: 53da89a5aafae5882672504f2155fe8c
- id: ff192299-2074-48c2-a0c2-44f22d7f6c43
  filename: thermal_properties.png
  content_type: image/png
  size: 29086
  md5: 540a58a2c63d42a0fce3dad0bb12f5a2
- id: 99574dae-4151-47e0-be4c-293502c80135
  filename: total_dos.png
  content_type: image/png
  size: 28915
  md5: 480913b5566647164dbdc185cf89297f
- id: 97806019-f305-434a-885a-dcf2b76fbb8f
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 55200
  md5: 20a83e52fdb3d47126ff18c0b69fb551
- id: 83bcbf75-e090-4845-aafa-88da93a0dc11
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1024
  md5: df3cf6b6e87a8c12bb9bde336a81652d

## Thumbnail

fileset_id: e65aabee-57a4-43bc-bdb1-ce1a50de840e
filename: band_structure.png