# Ab-initio phonon calculation for Na3Sc2(BO3)3 / R-3c (167) / materials id 561018

https://mdr.nims.go.jp/datasets/7ceefe65-0dae-4c44-825c-3e88cf9c1d7a

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/fd640453-6d8d-4f78-b6a1-498f4a3e5766/download) ([Detail](https://mdr.nims.go.jp/filesets/fd640453-6d8d-4f78-b6a1-498f4a3e5766.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/3850b4ce-4a1b-4bd6-9d27-711a3062d2b5/download) ([Detail](https://mdr.nims.go.jp/filesets/3850b4ce-4a1b-4bd6-9d27-711a3062d2b5.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/c108019d-055e-4a2f-acfa-2adc1f66e1f3/download) ([Detail](https://mdr.nims.go.jp/filesets/c108019d-055e-4a2f-acfa-2adc1f66e1f3.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/fdbb1a22-2a11-4d57-b4c7-4a81b1853bf8/download) ([Detail](https://mdr.nims.go.jp/filesets/fdbb1a22-2a11-4d57-b4c7-4a81b1853bf8.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/db21da0d-a11e-4a26-b56a-920e8ceadb15/download) ([Detail](https://mdr.nims.go.jp/filesets/db21da0d-a11e-4a26-b56a-920e8ceadb15.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cddabf12-92fb-4678-a77d-ef7598a2cd57/download) ([Detail](https://mdr.nims.go.jp/filesets/cddabf12-92fb-4678-a77d-ef7598a2cd57.md))

## Id

7ceefe65-0dae-4c44-825c-3e88cf9c1d7a

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-561018

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:21:34.905062Z

## Updated at

2023-05-14T09:54:06.776241Z

## Published at

2023-05-14T14:46:00.267413Z

## 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 Na3Sc2(BO3)3 / R-3c (167) / materials id
    561018
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Na3Sc2(BO3)3 / R-3c (167)
    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: Na3Sc2(BO3)3
  schema: not_defined
- subject: R-3c (167)
  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-561018/
  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: Na3Sc2(BO3)3
  description: Na3Sc2(BO3)3
  identifier: mp-561018

## Chemical composition

- identifier: mp-561018
  description: Na3Sc2(BO3)3, Z=6

## Structure for specimen

- description: Na3Sc2(BO3)3 / R-3c (167)
  category_description: Na3Sc2(BO3)3 / R-3c (167)

## 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: fd640453-6d8d-4f78-b6a1-498f4a3e5766
  filename: band_structure.png
  content_type: image/png
  size: 48871
  md5: eb7b4f007e6f57294329731e4a526803
- id: 3850b4ce-4a1b-4bd6-9d27-711a3062d2b5
  filename: projected_dos.png
  content_type: image/png
  size: 39098
  md5: a4d58eb2961d5a7e51d8ddbda76106a2
- id: c108019d-055e-4a2f-acfa-2adc1f66e1f3
  filename: thermal_properties.png
  content_type: image/png
  size: 28320
  md5: 57bdc54e2444ba7362dde54082a866d2
- id: fdbb1a22-2a11-4d57-b4c7-4a81b1853bf8
  filename: total_dos.png
  content_type: image/png
  size: 24511
  md5: 20e640d36c84992fdfacb0d6de8cc0bd
- id: db21da0d-a11e-4a26-b56a-920e8ceadb15
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 21208
  md5: 817937614f7d02db793fea70736a5d3f
- id: cddabf12-92fb-4678-a77d-ef7598a2cd57
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1448
  md5: 99a34462e8ac8b7b79c200f5b7d475d4

## Thumbnail

fileset_id: fd640453-6d8d-4f78-b6a1-498f4a3e5766
filename: band_structure.png