# Ab-initio phonon calculation for Sr11InSb9 / Iba2 (45) / materials id 578752

https://mdr.nims.go.jp/datasets/ba905cbd-8aea-4e1b-85e2-6535b6fd50c5

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/b8f41c4e-dafc-4ea2-a826-9710d047d74c/download) ([Detail](https://mdr.nims.go.jp/filesets/b8f41c4e-dafc-4ea2-a826-9710d047d74c.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/55f3af00-09d2-429a-a225-8f3a78d8e75f/download) ([Detail](https://mdr.nims.go.jp/filesets/55f3af00-09d2-429a-a225-8f3a78d8e75f.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/2e6cb412-0dcb-4833-9d5a-0fb51c145fb4/download) ([Detail](https://mdr.nims.go.jp/filesets/2e6cb412-0dcb-4833-9d5a-0fb51c145fb4.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/1f8a5ec1-db3e-4e5d-b914-e44ca488dfca/download) ([Detail](https://mdr.nims.go.jp/filesets/1f8a5ec1-db3e-4e5d-b914-e44ca488dfca.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e853ed01-2fc4-4295-afa1-83b29d342658/download) ([Detail](https://mdr.nims.go.jp/filesets/e853ed01-2fc4-4295-afa1-83b29d342658.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/637f07bf-33e2-472b-a136-3c266594dd2a/download) ([Detail](https://mdr.nims.go.jp/filesets/637f07bf-33e2-472b-a136-3c266594dd2a.md))

## Id

ba905cbd-8aea-4e1b-85e2-6535b6fd50c5

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-578752

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:40:30.522504Z

## Updated at

2023-05-14T09:58:44.774150Z

## Published at

2023-05-14T15:13:37.814862Z

## 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 Sr11InSb9 / Iba2 (45) / materials id 578752
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Sr11InSb9 / Iba2 (45)
    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: Sr11InSb9
  schema: not_defined
- subject: Iba2 (45)
  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-578752/
  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: Sr11InSb9
  description: Sr11InSb9
  identifier: mp-578752

## Chemical composition

- identifier: mp-578752
  description: Sr11InSb9, Z=4

## Structure for specimen

- description: Sr11InSb9 / Iba2 (45)
  category_description: Sr11InSb9 / Iba2 (45)

## 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: b8f41c4e-dafc-4ea2-a826-9710d047d74c
  filename: band_structure.png
  content_type: image/png
  size: 99816
  md5: 4fdb21bbc19901022c8956180e127171
- id: 55f3af00-09d2-429a-a225-8f3a78d8e75f
  filename: projected_dos.png
  content_type: image/png
  size: 54965
  md5: fcc20aa37e322f5d7cba8a706336e027
- id: 2e6cb412-0dcb-4833-9d5a-0fb51c145fb4
  filename: thermal_properties.png
  content_type: image/png
  size: 26589
  md5: ab5ee7feafeb9eea540ac2d2c0834a57
- id: 1f8a5ec1-db3e-4e5d-b914-e44ca488dfca
  filename: total_dos.png
  content_type: image/png
  size: 27127
  md5: fd9617606a000320a52f7c5ac0997dea
- id: e853ed01-2fc4-4295-afa1-83b29d342658
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 51236
  md5: d650feced3a80f6feeb3a8bc352b78fc
- id: 637f07bf-33e2-472b-a136-3c266594dd2a
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1344
  md5: 0da14883d96a7e817c6bb991ad634134

## Thumbnail

fileset_id: b8f41c4e-dafc-4ea2-a826-9710d047d74c
filename: band_structure.png