# Ab-initio phonon calculation for In(IO3)3 / P6_3 (173) / materials id 23400

https://mdr.nims.go.jp/datasets/aacac0f9-42bf-4486-8d66-42434563f7f9

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/edd3b7a4-cf4e-4997-b017-9c5ec2a20997/download) ([Detail](https://mdr.nims.go.jp/filesets/edd3b7a4-cf4e-4997-b017-9c5ec2a20997.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/f63a8614-fdc0-4af6-879f-19b3a3981474/download) ([Detail](https://mdr.nims.go.jp/filesets/f63a8614-fdc0-4af6-879f-19b3a3981474.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/c32df91d-ae8c-47c7-b431-c2dc99e18692/download) ([Detail](https://mdr.nims.go.jp/filesets/c32df91d-ae8c-47c7-b431-c2dc99e18692.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/ea1741f0-2a54-45cc-a7ff-693640224554/download) ([Detail](https://mdr.nims.go.jp/filesets/ea1741f0-2a54-45cc-a7ff-693640224554.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f3feef1c-f6a2-4896-8e93-de22f0a9f208/download) ([Detail](https://mdr.nims.go.jp/filesets/f3feef1c-f6a2-4896-8e93-de22f0a9f208.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/190c6301-4c7a-4f1a-8420-20e2a0525030/download) ([Detail](https://mdr.nims.go.jp/filesets/190c6301-4c7a-4f1a-8420-20e2a0525030.md))

## Id

aacac0f9-42bf-4486-8d66-42434563f7f9

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-23400

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:43:29.772730Z

## Updated at

2023-05-14T09:33:11.333548Z

## Published at

2023-05-14T14:35:59.564334Z

## 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 In(IO3)3 / P6_3 (173) / materials id 23400
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for In(IO3)3 / P6_3 (173)
    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: In(IO3)3
  schema: not_defined
- subject: P6_3 (173)
  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-23400/
  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: In(IO3)3
  description: In(IO3)3
  identifier: mp-23400

## Chemical composition

- identifier: mp-23400
  description: In(IO3)3, Z=2

## Structure for specimen

- description: In(IO3)3 / P6_3 (173)
  category_description: In(IO3)3 / P6_3 (173)

## 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: edd3b7a4-cf4e-4997-b017-9c5ec2a20997
  filename: band_structure.png
  content_type: image/png
  size: 63878
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- id: f63a8614-fdc0-4af6-879f-19b3a3981474
  filename: projected_dos.png
  content_type: image/png
  size: 37593
  md5: 408082e3b6ae6eff78416b79eda3ba42
- id: c32df91d-ae8c-47c7-b431-c2dc99e18692
  filename: thermal_properties.png
  content_type: image/png
  size: 27006
  md5: a24566539901a0c6b44b1d495c204520
- id: ea1741f0-2a54-45cc-a7ff-693640224554
  filename: total_dos.png
  content_type: image/png
  size: 24421
  md5: afb5d9d2ee0493bd74d34855b38e8d8f
- id: f3feef1c-f6a2-4896-8e93-de22f0a9f208
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 17820
  md5: f524dcfb7ab7f01e21bb52f342d69589
- id: 190c6301-4c7a-4f1a-8420-20e2a0525030
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1036
  md5: 64e501b222e5f9a1920b38d7511856f3

## Thumbnail

fileset_id: edd3b7a4-cf4e-4997-b017-9c5ec2a20997
filename: band_structure.png