# Ab-initio phonon calculation for Ca3Al2H6S(OF)8 / C2/c (15) / materials id 23872

https://mdr.nims.go.jp/datasets/bb87b277-f013-4ab1-a69a-2f9750f2e3f6

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/919f0ec4-10f5-45cf-af72-369580b527b0/download) ([Detail](https://mdr.nims.go.jp/filesets/919f0ec4-10f5-45cf-af72-369580b527b0.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/8314742e-8d6d-444d-aa58-95cab8cf9bc2/download) ([Detail](https://mdr.nims.go.jp/filesets/8314742e-8d6d-444d-aa58-95cab8cf9bc2.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/4e92e053-f375-459c-b895-0a95800570c5/download) ([Detail](https://mdr.nims.go.jp/filesets/4e92e053-f375-459c-b895-0a95800570c5.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/a3843fe4-8a62-42ef-b26c-592b0828ae34/download) ([Detail](https://mdr.nims.go.jp/filesets/a3843fe4-8a62-42ef-b26c-592b0828ae34.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/63b331db-bf2c-4024-bd0a-b7b94e4f0486/download) ([Detail](https://mdr.nims.go.jp/filesets/63b331db-bf2c-4024-bd0a-b7b94e4f0486.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7664f91f-6533-45fa-8c71-5f13e1041c0d/download) ([Detail](https://mdr.nims.go.jp/filesets/7664f91f-6533-45fa-8c71-5f13e1041c0d.md))

## Id

bb87b277-f013-4ab1-a69a-2f9750f2e3f6

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-23872

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:46:56.791442Z

## Updated at

2023-05-14T09:44:22.169507Z

## Published at

2023-05-14T14:36:23.236581Z

## 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 Ca3Al2H6S(OF)8 / C2/c (15) / materials id
    23872
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Ca3Al2H6S(OF)8 / C2/c (15)
    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: Ca3Al2H6S(OF)8
  schema: not_defined
- subject: C2/c (15)
  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-23872/
  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: Ca3Al2H6S(OF)8
  description: Ca3Al2H6S(OF)8
  identifier: mp-23872

## Chemical composition

- identifier: mp-23872
  description: Ca3Al2H6S(OF)8, Z=4

## Structure for specimen

- description: Ca3Al2H6S(OF)8 / C2/c (15)
  category_description: Ca3Al2H6S(OF)8 / C2/c (15)

## 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: 919f0ec4-10f5-45cf-af72-369580b527b0
  filename: band_structure.png
  content_type: image/png
  size: 29272
  md5: 76132cbbeaecd84703147395ddf6a609
- id: 8314742e-8d6d-444d-aa58-95cab8cf9bc2
  filename: projected_dos.png
  content_type: image/png
  size: 23754
  md5: 31be0147a337522ff52c9660d9be40a6
- id: 4e92e053-f375-459c-b895-0a95800570c5
  filename: thermal_properties.png
  content_type: image/png
  size: 28979
  md5: 9d35360f1320df280793f31f61505e60
- id: a3843fe4-8a62-42ef-b26c-592b0828ae34
  filename: total_dos.png
  content_type: image/png
  size: 20294
  md5: 467c204cba575822282391b756595477
- id: 63b331db-bf2c-4024-bd0a-b7b94e4f0486
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 93392
  md5: dd807ba1fee45a11a942207e612c1a10
- id: 7664f91f-6533-45fa-8c71-5f13e1041c0d
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1540
  md5: 2db2f345835a7b6c75c553a24147047d

## Thumbnail

fileset_id: 919f0ec4-10f5-45cf-af72-369580b527b0
filename: band_structure.png