# Ab-initio phonon calculation for Sr2CaI6 / Pbcn (60) / materials id 756798

https://mdr.nims.go.jp/datasets/965e137b-0a41-4336-95e5-fe775a936cc2

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/2a190350-46a6-4810-ac7f-129683f2c539/download) ([Detail](https://mdr.nims.go.jp/filesets/2a190350-46a6-4810-ac7f-129683f2c539.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/1da2292d-15d4-49e6-9320-1eb749c47d4b/download) ([Detail](https://mdr.nims.go.jp/filesets/1da2292d-15d4-49e6-9320-1eb749c47d4b.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/bab2cd70-e860-4e50-b707-22eea86211a9/download) ([Detail](https://mdr.nims.go.jp/filesets/bab2cd70-e860-4e50-b707-22eea86211a9.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/9111beaf-d1d3-4d82-911f-af666bc3ea96/download) ([Detail](https://mdr.nims.go.jp/filesets/9111beaf-d1d3-4d82-911f-af666bc3ea96.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/339c0a3c-6c6f-4ebc-9e2d-dcbf20b67474/download) ([Detail](https://mdr.nims.go.jp/filesets/339c0a3c-6c6f-4ebc-9e2d-dcbf20b67474.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/96f6f38e-3035-4566-a142-dfa8ff3d8664/download) ([Detail](https://mdr.nims.go.jp/filesets/96f6f38e-3035-4566-a142-dfa8ff3d8664.md))

## Id

965e137b-0a41-4336-95e5-fe775a936cc2

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-756798

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:29:40.193773Z

## Updated at

2023-05-14T09:56:21.198817Z

## Published at

2023-05-14T14:58:02.093450Z

## 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 Sr2CaI6 / Pbcn (60) / materials id 756798
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Sr2CaI6 / Pbcn (60)
    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: Sr2CaI6
  schema: not_defined
- subject: Pbcn (60)
  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-756798/
  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: Sr2CaI6
  description: Sr2CaI6
  identifier: mp-756798

## Chemical composition

- identifier: mp-756798
  description: Sr2CaI6, Z=4

## Structure for specimen

- description: Sr2CaI6 / Pbcn (60)
  category_description: Sr2CaI6 / Pbcn (60)

## 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: 2a190350-46a6-4810-ac7f-129683f2c539
  filename: band_structure.png
  content_type: image/png
  size: 102553
  md5: d291f3a0b2410468fbc965c758d60830
- id: 1da2292d-15d4-49e6-9320-1eb749c47d4b
  filename: projected_dos.png
  content_type: image/png
  size: 48267
  md5: 6ffa465a3c466c4cfe3f669ad31d2dbc
- id: bab2cd70-e860-4e50-b707-22eea86211a9
  filename: thermal_properties.png
  content_type: image/png
  size: 27748
  md5: e1fdbae99cd9b28b5f6a6bf822e19abc
- id: 9111beaf-d1d3-4d82-911f-af666bc3ea96
  filename: total_dos.png
  content_type: image/png
  size: 25907
  md5: 0747b016f6aecdab6f2a119a980f8755
- id: 339c0a3c-6c6f-4ebc-9e2d-dcbf20b67474
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 36288
  md5: 4ca85217f042a9f7e95240a35632554c
- id: 96f6f38e-3035-4566-a142-dfa8ff3d8664
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 972
  md5: 7c9e92834d85441a73811498a37c07b5

## Thumbnail

fileset_id: 2a190350-46a6-4810-ac7f-129683f2c539
filename: band_structure.png