# Ab-initio phonon calculation for Nb3ICl6 / Pa-3 (205) / materials id 28585

https://mdr.nims.go.jp/datasets/a020e7d3-adee-4e84-9bdb-4f1d08705637

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/67048e7c-0595-4a93-b4a4-16f7ebcd1f60/download) ([Detail](https://mdr.nims.go.jp/filesets/67048e7c-0595-4a93-b4a4-16f7ebcd1f60.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/9713d65c-72bf-4929-80fd-7631b6406efb/download) ([Detail](https://mdr.nims.go.jp/filesets/9713d65c-72bf-4929-80fd-7631b6406efb.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/32d71587-508e-4500-954b-e3c3ba7bbf3c/download) ([Detail](https://mdr.nims.go.jp/filesets/32d71587-508e-4500-954b-e3c3ba7bbf3c.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/c1a2b09c-db8d-4ad1-aaa3-d37a2508ca26/download) ([Detail](https://mdr.nims.go.jp/filesets/c1a2b09c-db8d-4ad1-aaa3-d37a2508ca26.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e5523879-2c28-4d9e-82d6-c9a73959a09b/download) ([Detail](https://mdr.nims.go.jp/filesets/e5523879-2c28-4d9e-82d6-c9a73959a09b.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/47f0ec5e-6cf9-47da-b763-9c1a8aa96719/download) ([Detail](https://mdr.nims.go.jp/filesets/47f0ec5e-6cf9-47da-b763-9c1a8aa96719.md))

## Id

a020e7d3-adee-4e84-9bdb-4f1d08705637

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-28585

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:01:56.983909Z

## Updated at

2023-05-14T09:44:15.087068Z

## Published at

2023-05-14T14:50:27.244370Z

## 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 Nb3ICl6 / Pa-3 (205) / materials id 28585
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Nb3ICl6 / Pa-3 (205)
    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: Nb3ICl6
  schema: not_defined
- subject: Pa-3 (205)
  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-28585/
  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: Nb3ICl6
  description: Nb3ICl6
  identifier: mp-28585

## Chemical composition

- identifier: mp-28585
  description: Nb3ICl6, Z=8

## Structure for specimen

- description: Nb3ICl6 / Pa-3 (205)
  category_description: Nb3ICl6 / Pa-3 (205)

## 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: 67048e7c-0595-4a93-b4a4-16f7ebcd1f60
  filename: band_structure.png
  content_type: image/png
  size: 40836
  md5: fa86d4c6ba194f930c9045144602f570
- id: 9713d65c-72bf-4929-80fd-7631b6406efb
  filename: projected_dos.png
  content_type: image/png
  size: 41792
  md5: a7d9fa33519e313b745c70c16e9c8c88
- id: 32d71587-508e-4500-954b-e3c3ba7bbf3c
  filename: thermal_properties.png
  content_type: image/png
  size: 26907
  md5: 62747214e7828ec6604a04f555225e02
- id: c1a2b09c-db8d-4ad1-aaa3-d37a2508ca26
  filename: total_dos.png
  content_type: image/png
  size: 26753
  md5: dc5390a3fcbfa4645ecce02364fc0152
- id: e5523879-2c28-4d9e-82d6-c9a73959a09b
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 16320
  md5: 794438f2133a31b5bb4b9dbc91fd6a58
- id: 47f0ec5e-6cf9-47da-b763-9c1a8aa96719
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1172
  md5: 68a232497fb2ac65cd1ecceaa176ccbe

## Thumbnail

fileset_id: 67048e7c-0595-4a93-b4a4-16f7ebcd1f60
filename: band_structure.png