# Ab-initio phonon calculation for Ta2Pt3Se8 / Pbam (55) / materials id 4425

https://mdr.nims.go.jp/datasets/2d6c837f-2883-48bf-91ec-03c9b47df3fc

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/6202de0d-4d20-4123-9bbc-8fba40859993/download) ([Detail](https://mdr.nims.go.jp/filesets/6202de0d-4d20-4123-9bbc-8fba40859993.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/23cc471c-1b4b-4c6d-9fc6-b5e1ddbcb322/download) ([Detail](https://mdr.nims.go.jp/filesets/23cc471c-1b4b-4c6d-9fc6-b5e1ddbcb322.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/400ab1e6-43bb-4ed3-abc5-132d56ff9f95/download) ([Detail](https://mdr.nims.go.jp/filesets/400ab1e6-43bb-4ed3-abc5-132d56ff9f95.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/c1abc0ad-bb7d-478b-b0f8-a4b98ccaef00/download) ([Detail](https://mdr.nims.go.jp/filesets/c1abc0ad-bb7d-478b-b0f8-a4b98ccaef00.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0c1e3e57-554e-48c5-9c9e-f2c56ef87b20/download) ([Detail](https://mdr.nims.go.jp/filesets/0c1e3e57-554e-48c5-9c9e-f2c56ef87b20.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f67bb028-d347-44f0-836e-808e5460186d/download) ([Detail](https://mdr.nims.go.jp/filesets/f67bb028-d347-44f0-836e-808e5460186d.md))

## Id

2d6c837f-2883-48bf-91ec-03c9b47df3fc

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-4425

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:28:59.289703Z

## Updated at

2023-05-14T09:51:08.144771Z

## Published at

2023-05-14T14:39:03.684671Z

## 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 Ta2Pt3Se8 / Pbam (55) / materials id 4425
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Ta2Pt3Se8 / Pbam (55)
    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: Ta2Pt3Se8
  schema: not_defined
- subject: Pbam (55)
  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-4425/
  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: Ta2Pt3Se8
  description: Ta2Pt3Se8
  identifier: mp-4425

## Chemical composition

- identifier: mp-4425
  description: Ta2Pt3Se8, Z=2

## Structure for specimen

- description: Ta2Pt3Se8 / Pbam (55)
  category_description: Ta2Pt3Se8 / Pbam (55)

## 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: 6202de0d-4d20-4123-9bbc-8fba40859993
  filename: band_structure.png
  content_type: image/png
  size: 119857
  md5: ef45cd532b82e615f3b196a067f993c9
- id: 23cc471c-1b4b-4c6d-9fc6-b5e1ddbcb322
  filename: projected_dos.png
  content_type: image/png
  size: 57034
  md5: 8dbe63613012aa302973bbdcf754d25a
- id: 400ab1e6-43bb-4ed3-abc5-132d56ff9f95
  filename: thermal_properties.png
  content_type: image/png
  size: 27823
  md5: fd374f80a70692bb26c550dc27e4f399
- id: c1abc0ad-bb7d-478b-b0f8-a4b98ccaef00
  filename: total_dos.png
  content_type: image/png
  size: 27499
  md5: 3b35649344390173cae73ccf7fd2fd65
- id: 0c1e3e57-554e-48c5-9c9e-f2c56ef87b20
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 24344
  md5: e81b5fc1e3b1a60af63411c5d7f848ee
- id: f67bb028-d347-44f0-836e-808e5460186d
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 984
  md5: 28279f13bc7cafc28ed5ebeb2799450f

## Thumbnail

fileset_id: 6202de0d-4d20-4123-9bbc-8fba40859993
filename: band_structure.png