# Ab-initio phonon calculation for NbTe4I / P2_1/c (14) / materials id 505088

https://mdr.nims.go.jp/datasets/237d58b5-9c10-4fb6-a114-6ae6d3fa7d84

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/cc6d0cc0-8c31-4379-8ccf-cda6cb1a5204/download) ([Detail](https://mdr.nims.go.jp/filesets/cc6d0cc0-8c31-4379-8ccf-cda6cb1a5204.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/b24cc48e-075c-4d5f-822a-0454c6cf493e/download) ([Detail](https://mdr.nims.go.jp/filesets/b24cc48e-075c-4d5f-822a-0454c6cf493e.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/d7fbac75-3486-4db7-ba13-f006fdd436f7/download) ([Detail](https://mdr.nims.go.jp/filesets/d7fbac75-3486-4db7-ba13-f006fdd436f7.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/1b3fe36b-fb1b-4ff6-b042-4ea4e69c1aef/download) ([Detail](https://mdr.nims.go.jp/filesets/1b3fe36b-fb1b-4ff6-b042-4ea4e69c1aef.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/84fb570e-d922-4b89-977e-0d72519ffef0/download) ([Detail](https://mdr.nims.go.jp/filesets/84fb570e-d922-4b89-977e-0d72519ffef0.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e92084e5-ce8a-46e6-bc8c-3732b650d2ee/download) ([Detail](https://mdr.nims.go.jp/filesets/e92084e5-ce8a-46e6-bc8c-3732b650d2ee.md))

## Id

237d58b5-9c10-4fb6-a114-6ae6d3fa7d84

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-505088

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:33:13.154963Z

## Updated at

2023-05-14T09:47:43.936376Z

## Published at

2023-05-14T14:39:57.842361Z

## 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 NbTe4I / P2_1/c (14) / materials id 505088
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for NbTe4I / 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: NbTe4I
  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-505088/
  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: NbTe4I
  description: NbTe4I
  identifier: mp-505088

## Chemical composition

- identifier: mp-505088
  description: NbTe4I, Z=8

## Structure for specimen

- description: NbTe4I / P2_1/c (14)
  category_description: NbTe4I / 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

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  filename: band_structure.png
  content_type: image/png
  size: 70401
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- id: b24cc48e-075c-4d5f-822a-0454c6cf493e
  filename: projected_dos.png
  content_type: image/png
  size: 47649
  md5: 3ff6f6af2035dd287bb525b2777982f7
- id: d7fbac75-3486-4db7-ba13-f006fdd436f7
  filename: thermal_properties.png
  content_type: image/png
  size: 24960
  md5: 6238693cd60b2d935d3c81985096aa67
- id: 1b3fe36b-fb1b-4ff6-b042-4ea4e69c1aef
  filename: total_dos.png
  content_type: image/png
  size: 28989
  md5: 22306c926960d5960ccb2d99b9e24377
- id: 84fb570e-d922-4b89-977e-0d72519ffef0
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 62992
  md5: 621f152320d6f41b4ca4914e324c215c
- id: e92084e5-ce8a-46e6-bc8c-3732b650d2ee
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1220
  md5: '04101139dedf2c097d64ccf9981179d0'

## Thumbnail

fileset_id: cc6d0cc0-8c31-4379-8ccf-cda6cb1a5204
filename: band_structure.png