# Ab-initio phonon calculation for Ca2AlH8S2Cl(O6F)2 / I4/m (87) / materials id 643446

https://mdr.nims.go.jp/datasets/dff1ef57-1ac6-41ce-a198-c4be88e1b426

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/5d8f2d84-c2f3-47cd-ac47-755c99f3682d/download) ([Detail](https://mdr.nims.go.jp/filesets/5d8f2d84-c2f3-47cd-ac47-755c99f3682d.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/140a8d0f-7d9e-452b-b1a1-0b87760e30d7/download) ([Detail](https://mdr.nims.go.jp/filesets/140a8d0f-7d9e-452b-b1a1-0b87760e30d7.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/35c991bd-4afc-47b6-8bfd-659f0437066a/download) ([Detail](https://mdr.nims.go.jp/filesets/35c991bd-4afc-47b6-8bfd-659f0437066a.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/67f73f34-afcb-4aff-af33-ff7fa51a9ac5/download) ([Detail](https://mdr.nims.go.jp/filesets/67f73f34-afcb-4aff-af33-ff7fa51a9ac5.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/286ce335-73ae-4c8b-af10-f7d129e6f644/download) ([Detail](https://mdr.nims.go.jp/filesets/286ce335-73ae-4c8b-af10-f7d129e6f644.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ac862e6d-b1c0-475d-9c5a-75371d731622/download) ([Detail](https://mdr.nims.go.jp/filesets/ac862e6d-b1c0-475d-9c5a-75371d731622.md))

## Id

dff1ef57-1ac6-41ce-a198-c4be88e1b426

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-643446

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:55:24.995188Z

## Updated at

2023-05-14T09:58:26.201061Z

## Published at

2023-05-14T14:48:21.185019Z

## 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 Ca2AlH8S2Cl(O6F)2 / I4/m (87) / materials
    id 643446
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Ca2AlH8S2Cl(O6F)2 / I4/m (87)
    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: Ca2AlH8S2Cl(O6F)2
  schema: not_defined
- subject: I4/m (87)
  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-643446/
  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: Ca2AlH8S2Cl(O6F)2
  description: Ca2AlH8S2Cl(O6F)2
  identifier: mp-643446

## Chemical composition

- identifier: mp-643446
  description: Ca2AlH8S2Cl(O6F)2, Z=2

## Structure for specimen

- description: Ca2AlH8S2Cl(O6F)2 / I4/m (87)
  category_description: Ca2AlH8S2Cl(O6F)2 / I4/m (87)

## 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

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  content_type: image/png
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  content_type: image/png
  size: 39119
  md5: 0b1246b8f6f0aa49bbcbb41bacd16336
- id: 35c991bd-4afc-47b6-8bfd-659f0437066a
  filename: thermal_properties.png
  content_type: image/png
  size: 30090
  md5: f8e68c807aa629cb4452cb5fd0e2f1c4
- id: 67f73f34-afcb-4aff-af33-ff7fa51a9ac5
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  size: 22685
  md5: 8aeba5cd235aa1cd2752e38a363f2fb8
- id: 286ce335-73ae-4c8b-af10-f7d129e6f644
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 15340
  md5: 4f32e1057323d7f1a9f16eb96f862af3
- id: ac862e6d-b1c0-475d-9c5a-75371d731622
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1104
  md5: 9e54f3e863576785168fc0f52ebb8dab

## Thumbnail

fileset_id: 5d8f2d84-c2f3-47cd-ac47-755c99f3682d
filename: band_structure.png