# Ab-initio phonon calculation for ScCl3 / R-3 (148) / materials id 23309

https://mdr.nims.go.jp/datasets/d74c212f-59bb-4380-a6d0-9630b5cff168

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/57e72a06-b4ce-47ba-9a1f-338e115ca5e0/download) ([Detail](https://mdr.nims.go.jp/filesets/57e72a06-b4ce-47ba-9a1f-338e115ca5e0.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/e5c607e9-142b-4b68-b8fd-b371db2a1213/download) ([Detail](https://mdr.nims.go.jp/filesets/e5c607e9-142b-4b68-b8fd-b371db2a1213.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/05ed3d46-088f-4be2-9185-2aeb5b1b7ffb/download) ([Detail](https://mdr.nims.go.jp/filesets/05ed3d46-088f-4be2-9185-2aeb5b1b7ffb.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/885f5f5a-1615-4dd6-b9e5-eb653bf32dd1/download) ([Detail](https://mdr.nims.go.jp/filesets/885f5f5a-1615-4dd6-b9e5-eb653bf32dd1.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ecf19edd-e0ce-475b-bdda-22a6d3914856/download) ([Detail](https://mdr.nims.go.jp/filesets/ecf19edd-e0ce-475b-bdda-22a6d3914856.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f429d182-6718-49d7-bdb9-6aa8ced3ecd1/download) ([Detail](https://mdr.nims.go.jp/filesets/f429d182-6718-49d7-bdb9-6aa8ced3ecd1.md))

## Id

d74c212f-59bb-4380-a6d0-9630b5cff168

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-23309

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:42:44.850956Z

## Updated at

2023-05-14T09:45:38.646622Z

## Published at

2023-05-14T14:35:54.236509Z

## 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 ScCl3 / R-3 (148) / materials id 23309
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for ScCl3 / R-3 (148)
    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: ScCl3
  schema: not_defined
- subject: R-3 (148)
  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-23309/
  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: ScCl3
  description: ScCl3
  identifier: mp-23309

## Chemical composition

- identifier: mp-23309
  description: ScCl3, Z=6

## Structure for specimen

- description: ScCl3 / R-3 (148)
  category_description: ScCl3 / R-3 (148)

## 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: 57e72a06-b4ce-47ba-9a1f-338e115ca5e0
  filename: band_structure.png
  content_type: image/png
  size: 51109
  md5: 7d2fff6a138bf321c714f9273f761fe8
- id: e5c607e9-142b-4b68-b8fd-b371db2a1213
  filename: projected_dos.png
  content_type: image/png
  size: 36773
  md5: 519f4b304f5e98361999cbcce3eacfe1
- id: 05ed3d46-088f-4be2-9185-2aeb5b1b7ffb
  filename: thermal_properties.png
  content_type: image/png
  size: 25249
  md5: ef2615729831a4646e746092fb57d3f2
- id: 885f5f5a-1615-4dd6-b9e5-eb653bf32dd1
  filename: total_dos.png
  content_type: image/png
  size: 26766
  md5: 6cb99383974c6bacde6db86ba89da3cd
- id: ecf19edd-e0ce-475b-bdda-22a6d3914856
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 10744
  md5: c603aeed3077d26a3b4060de8f8506a8
- id: f429d182-6718-49d7-bdb9-6aa8ced3ecd1
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1004
  md5: 580850fedcfcb6d4c922f552d7ac814b

## Thumbnail

fileset_id: 57e72a06-b4ce-47ba-9a1f-338e115ca5e0
filename: band_structure.png