# Ab-initio phonon calculation for SrCa2I6 / P2_1/c (14) / materials id 780454

https://mdr.nims.go.jp/datasets/61766543-3761-41df-b8dd-bab4fc24bb21

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/d88cb2fe-47f8-40e1-a8c9-d0f026885803/download) ([Detail](https://mdr.nims.go.jp/filesets/d88cb2fe-47f8-40e1-a8c9-d0f026885803.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/0e8865ae-7614-4317-b0ee-24037981cbff/download) ([Detail](https://mdr.nims.go.jp/filesets/0e8865ae-7614-4317-b0ee-24037981cbff.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/3b5cf60c-090b-4a44-8129-fd3cf62ea4a1/download) ([Detail](https://mdr.nims.go.jp/filesets/3b5cf60c-090b-4a44-8129-fd3cf62ea4a1.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/10e2d444-a8ce-4f9a-b87a-6bd398c293fd/download) ([Detail](https://mdr.nims.go.jp/filesets/10e2d444-a8ce-4f9a-b87a-6bd398c293fd.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/10379ced-3489-49d9-b3b9-51f7e835ae58/download) ([Detail](https://mdr.nims.go.jp/filesets/10379ced-3489-49d9-b3b9-51f7e835ae58.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3802e818-0151-49bc-9567-561a4ab9a394/download) ([Detail](https://mdr.nims.go.jp/filesets/3802e818-0151-49bc-9567-561a4ab9a394.md))

## Id

61766543-3761-41df-b8dd-bab4fc24bb21

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-780454

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:49:06.575116Z

## Updated at

2023-05-14T10:03:23.999067Z

## Published at

2023-05-14T14:59:30.114538Z

## 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 SrCa2I6 / P2_1/c (14) / materials id 780454
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for SrCa2I6 / P2_1/c (14)
    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: SrCa2I6
  schema: not_defined
- subject: P2_1/c (14)
  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-780454/
  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: SrCa2I6
  description: SrCa2I6
  identifier: mp-780454

## Chemical composition

- identifier: mp-780454
  description: SrCa2I6, Z=4

## Structure for specimen

- description: SrCa2I6 / P2_1/c (14)
  category_description: SrCa2I6 / P2_1/c (14)

## 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: d88cb2fe-47f8-40e1-a8c9-d0f026885803
  filename: band_structure.png
  content_type: image/png
  size: 94515
  md5: 502698d86a8a0eac114c2224bdd69729
- id: 0e8865ae-7614-4317-b0ee-24037981cbff
  filename: projected_dos.png
  content_type: image/png
  size: 49620
  md5: 89b1ece4c1f8b589609ff75b8702a04d
- id: 3b5cf60c-090b-4a44-8129-fd3cf62ea4a1
  filename: thermal_properties.png
  content_type: image/png
  size: 27068
  md5: 32934f95e85444b87eb977209ffa3cbe
- id: 10e2d444-a8ce-4f9a-b87a-6bd398c293fd
  filename: total_dos.png
  content_type: image/png
  size: 28258
  md5: ae45e39eb5094fcf1dd67505137d56d3
- id: 10379ced-3489-49d9-b3b9-51f7e835ae58
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 69328
  md5: 90811cacadc74b1b73e92fd6ba20b2a3
- id: 3802e818-0151-49bc-9567-561a4ab9a394
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1108
  md5: 36cf312210dc1e02e3574a2dde259555

## Thumbnail

fileset_id: d88cb2fe-47f8-40e1-a8c9-d0f026885803
filename: band_structure.png