# Ab-initio phonon calculation for Mg2BO3F / Pnma (62) / materials id 7995

https://mdr.nims.go.jp/datasets/c0dd84c8-9db3-4cd2-b123-f8e9d8448e92

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/256f51f3-9264-40d2-b022-f1ebe035e37d/download) ([Detail](https://mdr.nims.go.jp/filesets/256f51f3-9264-40d2-b022-f1ebe035e37d.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/79136ecd-a2a8-4bee-89c4-5d6ce4709475/download) ([Detail](https://mdr.nims.go.jp/filesets/79136ecd-a2a8-4bee-89c4-5d6ce4709475.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/62ab355a-b7a1-4349-acef-ec110728e895/download) ([Detail](https://mdr.nims.go.jp/filesets/62ab355a-b7a1-4349-acef-ec110728e895.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/9f9a8769-c8cd-48b8-813b-ddebf6fc296d/download) ([Detail](https://mdr.nims.go.jp/filesets/9f9a8769-c8cd-48b8-813b-ddebf6fc296d.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a6683dbe-c405-4663-bc5e-da3cf0bd4c1b/download) ([Detail](https://mdr.nims.go.jp/filesets/a6683dbe-c405-4663-bc5e-da3cf0bd4c1b.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4875abf9-9eee-4980-bd72-833eaf08a118/download) ([Detail](https://mdr.nims.go.jp/filesets/4875abf9-9eee-4980-bd72-833eaf08a118.md))

## Id

c0dd84c8-9db3-4cd2-b123-f8e9d8448e92

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-7995

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:50:29.676844Z

## Updated at

2023-05-14T10:03:35.428285Z

## Published at

2023-05-14T14:59:39.950268Z

## 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 Mg2BO3F / Pnma (62) / materials id 7995
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Mg2BO3F / 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: Mg2BO3F
  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-7995/
  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: Mg2BO3F
  description: Mg2BO3F
  identifier: mp-7995

## Chemical composition

- identifier: mp-7995
  description: Mg2BO3F, Z=4

## Structure for specimen

- description: Mg2BO3F / Pnma (62)
  category_description: Mg2BO3F / 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: 256f51f3-9264-40d2-b022-f1ebe035e37d
  filename: band_structure.png
  content_type: image/png
  size: 86720
  md5: a9cd5b042bde0f76a9ae56b1232de9d8
- id: 79136ecd-a2a8-4bee-89c4-5d6ce4709475
  filename: projected_dos.png
  content_type: image/png
  size: 50435
  md5: 22ca72bffd94f13ebab0b1a2dee77c32
- id: 62ab355a-b7a1-4349-acef-ec110728e895
  filename: thermal_properties.png
  content_type: image/png
  size: 27185
  md5: 0e665210676c9e7ab12c61e6e32914bc
- id: 9f9a8769-c8cd-48b8-813b-ddebf6fc296d
  filename: total_dos.png
  content_type: image/png
  size: 25158
  md5: 7655c49c2314ace551333f4a297b268d
- id: a6683dbe-c405-4663-bc5e-da3cf0bd4c1b
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 29804
  md5: 4ab41b280002462d5c68de15e40842a4
- id: 4875abf9-9eee-4980-bd72-833eaf08a118
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 960
  md5: d322b269060a07dbdb31cce3b3994ef3

## Thumbnail

fileset_id: 256f51f3-9264-40d2-b022-f1ebe035e37d
filename: band_structure.png