# Ab-initio phonon calculation for InH8C4NO10 / P6_222 (180) / materials id 557319

https://mdr.nims.go.jp/datasets/5b57e5b3-734e-4c78-a9e5-01c46efc9353

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/c2974044-1511-4627-98ec-67649625c724/download) ([Detail](https://mdr.nims.go.jp/filesets/c2974044-1511-4627-98ec-67649625c724.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/f2c43717-dd12-4ca8-9d3f-868bc6a2b5f6/download) ([Detail](https://mdr.nims.go.jp/filesets/f2c43717-dd12-4ca8-9d3f-868bc6a2b5f6.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/2bf09e93-a77b-4b65-938d-7d2b5aed0211/download) ([Detail](https://mdr.nims.go.jp/filesets/2bf09e93-a77b-4b65-938d-7d2b5aed0211.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/446d446c-bd44-40c8-bf23-855f50d4f549/download) ([Detail](https://mdr.nims.go.jp/filesets/446d446c-bd44-40c8-bf23-855f50d4f549.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/aaad1fbe-aa37-4e6f-89e3-b131cebe7d08/download) ([Detail](https://mdr.nims.go.jp/filesets/aaad1fbe-aa37-4e6f-89e3-b131cebe7d08.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/af756613-714d-49ee-aa2a-a1947f16e808/download) ([Detail](https://mdr.nims.go.jp/filesets/af756613-714d-49ee-aa2a-a1947f16e808.md))

## Id

5b57e5b3-734e-4c78-a9e5-01c46efc9353

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-557319

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:04:37.324466Z

## Updated at

2023-05-14T09:55:07.354195Z

## Published at

2023-05-14T14:43:11.830572Z

## 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 InH8C4NO10 / P6_222 (180) / materials id
    557319
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for InH8C4NO10 / P6_222 (180)
    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: InH8C4NO10
  schema: not_defined
- subject: P6_222 (180)
  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-557319/
  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: InH8C4NO10
  description: InH8C4NO10
  identifier: mp-557319

## Chemical composition

- identifier: mp-557319
  description: InH8C4NO10, Z=3

## Structure for specimen

- description: InH8C4NO10 / P6_222 (180)
  category_description: InH8C4NO10 / P6_222 (180)

## 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: c2974044-1511-4627-98ec-67649625c724
  filename: band_structure.png
  content_type: image/png
  size: 28721
  md5: f123ea5ece02354b56afac296d043a44
- id: f2c43717-dd12-4ca8-9d3f-868bc6a2b5f6
  filename: projected_dos.png
  content_type: image/png
  size: 27902
  md5: c713d9deb6462c4de2e44938d88a3a6e
- id: 2bf09e93-a77b-4b65-938d-7d2b5aed0211
  filename: thermal_properties.png
  content_type: image/png
  size: 29451
  md5: b03350cc7c674ba5b80d7100c09c152f
- id: 446d446c-bd44-40c8-bf23-855f50d4f549
  filename: total_dos.png
  content_type: image/png
  size: 21743
  md5: d7bbfa9f5ef21d94b8810c5dd9a9f769
- id: aaad1fbe-aa37-4e6f-89e3-b131cebe7d08
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 28060
  md5: a1b6ae83e68fe0a2d4ec388de5522c36
- id: af756613-714d-49ee-aa2a-a1947f16e808
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1364
  md5: a4178a28eb23cbf6c6394cf5fa5dcd93

## Thumbnail

fileset_id: c2974044-1511-4627-98ec-67649625c724
filename: band_structure.png