# Ab-initio phonon calculation for TeHO3 / Pna2_1 (33) / materials id 625654

https://mdr.nims.go.jp/datasets/cb351fe2-b3de-41f4-a64f-3a0d87ebe4b1

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/6d1f1422-99aa-4056-820d-ff639ab6d4d2/download) ([Detail](https://mdr.nims.go.jp/filesets/6d1f1422-99aa-4056-820d-ff639ab6d4d2.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/384eb04a-3ca9-4c85-b89c-5bcff893c884/download) ([Detail](https://mdr.nims.go.jp/filesets/384eb04a-3ca9-4c85-b89c-5bcff893c884.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/59f918b3-919a-496d-9000-b5892b31a99c/download) ([Detail](https://mdr.nims.go.jp/filesets/59f918b3-919a-496d-9000-b5892b31a99c.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/db9b6f77-0d16-4291-b057-66f49cdd825b/download) ([Detail](https://mdr.nims.go.jp/filesets/db9b6f77-0d16-4291-b057-66f49cdd825b.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ccee7e0a-0079-4e45-b709-d88f1988b33d/download) ([Detail](https://mdr.nims.go.jp/filesets/ccee7e0a-0079-4e45-b709-d88f1988b33d.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bb80ba19-d3d0-4bd1-be97-9ab24e0ca396/download) ([Detail](https://mdr.nims.go.jp/filesets/bb80ba19-d3d0-4bd1-be97-9ab24e0ca396.md))

## Id

cb351fe2-b3de-41f4-a64f-3a0d87ebe4b1

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-625654

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:49:47.309757Z

## Updated at

2023-05-14T09:55:34.083354Z

## Published at

2023-05-14T14:47:42.483492Z

## 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 TeHO3 / Pna2_1 (33) / materials id 625654
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for TeHO3 / Pna2_1 (33)
    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: TeHO3
  schema: not_defined
- subject: Pna2_1 (33)
  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-625654/
  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: TeHO3
  description: TeHO3
  identifier: mp-625654

## Chemical composition

- identifier: mp-625654
  description: TeHO3, Z=8

## Structure for specimen

- description: TeHO3 / Pna2_1 (33)
  category_description: TeHO3 / Pna2_1 (33)

## 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: 6d1f1422-99aa-4056-820d-ff639ab6d4d2
  filename: band_structure.png
  content_type: image/png
  size: 34930
  md5: a83c5042f3e7c289e441f6526829f6d4
- id: 384eb04a-3ca9-4c85-b89c-5bcff893c884
  filename: projected_dos.png
  content_type: image/png
  size: 27120
  md5: c5a4746fed45facf05a63a3cbc4259e9
- id: 59f918b3-919a-496d-9000-b5892b31a99c
  filename: thermal_properties.png
  content_type: image/png
  size: 28299
  md5: 599eaf85c18a5ab1b9daba62a8bb13fd
- id: db9b6f77-0d16-4291-b057-66f49cdd825b
  filename: total_dos.png
  content_type: image/png
  size: 20186
  md5: af37cce53c2efcd06ea7239e3a1e1483
- id: ccee7e0a-0079-4e45-b709-d88f1988b33d
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 50236
  md5: 0a2e296b6ff5cbcdabe4ebc91d1252f2
- id: bb80ba19-d3d0-4bd1-be97-9ab24e0ca396
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1080
  md5: 073a9b78944674b9c5e420278c55818c

## Thumbnail

fileset_id: 6d1f1422-99aa-4056-820d-ff639ab6d4d2
filename: band_structure.png