# Ab-initio phonon calculation for TaPS6 / I4_1/acd (142) / materials id 27673

https://mdr.nims.go.jp/datasets/05724311-d7ab-4818-abf0-76b812d88671

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/6809e037-06a5-48e0-b22e-e51b02e63aa2/download) ([Detail](https://mdr.nims.go.jp/filesets/6809e037-06a5-48e0-b22e-e51b02e63aa2.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/be2299e7-f973-4b26-b593-c8581d2793d3/download) ([Detail](https://mdr.nims.go.jp/filesets/be2299e7-f973-4b26-b593-c8581d2793d3.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/fb19456b-b3e4-4b80-b257-d87d6a37494d/download) ([Detail](https://mdr.nims.go.jp/filesets/fb19456b-b3e4-4b80-b257-d87d6a37494d.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/50f369a9-9659-4200-9889-c59fddc43442/download) ([Detail](https://mdr.nims.go.jp/filesets/50f369a9-9659-4200-9889-c59fddc43442.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1367c45e-f3e3-4799-9044-31ea1b9e00e5/download) ([Detail](https://mdr.nims.go.jp/filesets/1367c45e-f3e3-4799-9044-31ea1b9e00e5.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/93aca192-8132-4175-b9d0-4365db77b41c/download) ([Detail](https://mdr.nims.go.jp/filesets/93aca192-8132-4175-b9d0-4365db77b41c.md))

## Id

05724311-d7ab-4818-abf0-76b812d88671

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-27673

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:54:54.531016Z

## Updated at

2023-05-14T09:43:54.435608Z

## Published at

2023-05-14T14:49:34.843860Z

## 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 TaPS6 / I4_1/acd (142) / materials id 27673
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for TaPS6 / I4_1/acd (142)
    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: TaPS6
  schema: not_defined
- subject: I4_1/acd (142)
  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-27673/
  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: TaPS6
  description: TaPS6
  identifier: mp-27673

## Chemical composition

- identifier: mp-27673
  description: TaPS6, Z=16

## Structure for specimen

- description: TaPS6 / I4_1/acd (142)
  category_description: TaPS6 / I4_1/acd (142)

## 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: 6809e037-06a5-48e0-b22e-e51b02e63aa2
  filename: band_structure.png
  content_type: image/png
  size: 48590
  md5: 31cfdfc8f66ef6fe7118e7e7fa362496
- id: be2299e7-f973-4b26-b593-c8581d2793d3
  filename: projected_dos.png
  content_type: image/png
  size: 44618
  md5: 879b040b984355cea3f1e02414cf2322
- id: fb19456b-b3e4-4b80-b257-d87d6a37494d
  filename: thermal_properties.png
  content_type: image/png
  size: 27927
  md5: 894c276d13c2bf1e35a5b8256eadf776
- id: 50f369a9-9659-4200-9889-c59fddc43442
  filename: total_dos.png
  content_type: image/png
  size: 26460
  md5: 74787d16e4bdc179ccb5d5fefec98692
- id: 1367c45e-f3e3-4799-9044-31ea1b9e00e5
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 32248
  md5: ac2cdc232752f66d5a8a9f0ec4f98299
- id: 93aca192-8132-4175-b9d0-4365db77b41c
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1408
  md5: bb1eba02cf5223306eb7172e89b3f64b

## Thumbnail

fileset_id: 6809e037-06a5-48e0-b22e-e51b02e63aa2
filename: band_structure.png