# Ab-initio phonon calculation for Ca4Al6SO12 / I-43m (217) / materials id 8876

https://mdr.nims.go.jp/datasets/b63abdbe-9ab5-4df4-991d-2ce64b4464f8

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/613c59bb-37fd-417e-998b-c1f821518aac/download) ([Detail](https://mdr.nims.go.jp/filesets/613c59bb-37fd-417e-998b-c1f821518aac.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/f7bcf0de-9c64-457d-a49b-299111c01d85/download) ([Detail](https://mdr.nims.go.jp/filesets/f7bcf0de-9c64-457d-a49b-299111c01d85.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/1098339e-6b34-4d3f-ae98-60ef2d4e6f6e/download) ([Detail](https://mdr.nims.go.jp/filesets/1098339e-6b34-4d3f-ae98-60ef2d4e6f6e.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/24c543c4-93ee-4b13-89ed-835a7d067eec/download) ([Detail](https://mdr.nims.go.jp/filesets/24c543c4-93ee-4b13-89ed-835a7d067eec.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d08c889f-39cf-4b03-ad12-36255446e20a/download) ([Detail](https://mdr.nims.go.jp/filesets/d08c889f-39cf-4b03-ad12-36255446e20a.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8268299d-8ce6-487a-8f98-ae97c38d1cbc/download) ([Detail](https://mdr.nims.go.jp/filesets/8268299d-8ce6-487a-8f98-ae97c38d1cbc.md))

## Id

b63abdbe-9ab5-4df4-991d-2ce64b4464f8

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-8876

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T06:00:13.252578Z

## Updated at

2023-05-14T09:54:50.875774Z

## Published at

2023-05-14T15:00:41.123717Z

## 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 Ca4Al6SO12 / I-43m (217) / materials id
    8876
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Ca4Al6SO12 / I-43m (217)
    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: Ca4Al6SO12
  schema: not_defined
- subject: I-43m (217)
  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-8876/
  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: Ca4Al6SO12
  description: Ca4Al6SO12
  identifier: mp-8876

## Chemical composition

- identifier: mp-8876
  description: Ca4Al6SO12, Z=2

## Structure for specimen

- description: Ca4Al6SO12 / I-43m (217)
  category_description: Ca4Al6SO12 / I-43m (217)

## 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: 613c59bb-37fd-417e-998b-c1f821518aac
  filename: band_structure.png
  content_type: image/png
  size: 68202
  md5: 2d0dea9aafb541d92e547e4a6eb7ab94
- id: f7bcf0de-9c64-457d-a49b-299111c01d85
  filename: projected_dos.png
  content_type: image/png
  size: 45142
  md5: 23c94d841dbe8af4345f42e07a5e7ac6
- id: 1098339e-6b34-4d3f-ae98-60ef2d4e6f6e
  filename: thermal_properties.png
  content_type: image/png
  size: 29871
  md5: d12681821cdb6282f31f722833d16819
- id: 24c543c4-93ee-4b13-89ed-835a7d067eec
  filename: total_dos.png
  content_type: image/png
  size: 28256
  md5: 9e349b5c99c5f0fa2ee487e1177380ce
- id: d08c889f-39cf-4b03-ad12-36255446e20a
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 5232
  md5: 505d37e3f0a177d47fbe25281bf9a18b
- id: 8268299d-8ce6-487a-8f98-ae97c38d1cbc
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 980
  md5: c2d10eb268077758caef5b93c3c82a94

## Thumbnail

fileset_id: 613c59bb-37fd-417e-998b-c1f821518aac
filename: band_structure.png