# Ab-initio phonon calculation for HfTe3O8 / Ia-3 (206) / materials id 18352

https://mdr.nims.go.jp/datasets/1064c496-6118-4905-83d5-5243549c5182

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/90693473-a5d8-408e-9190-55a824d11a62/download) ([Detail](https://mdr.nims.go.jp/filesets/90693473-a5d8-408e-9190-55a824d11a62.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/308088d9-14d8-4b23-82a1-032f99050be6/download) ([Detail](https://mdr.nims.go.jp/filesets/308088d9-14d8-4b23-82a1-032f99050be6.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/9e79e114-0478-4916-97f8-04ea2c1aff9b/download) ([Detail](https://mdr.nims.go.jp/filesets/9e79e114-0478-4916-97f8-04ea2c1aff9b.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/d0099de5-9915-4d90-926e-0e2737074b8b/download) ([Detail](https://mdr.nims.go.jp/filesets/d0099de5-9915-4d90-926e-0e2737074b8b.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d04f30a6-8de5-42e5-86de-47f11ba7eace/download) ([Detail](https://mdr.nims.go.jp/filesets/d04f30a6-8de5-42e5-86de-47f11ba7eace.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/013b1a72-e235-4343-96de-f49a5a4678e8/download) ([Detail](https://mdr.nims.go.jp/filesets/013b1a72-e235-4343-96de-f49a5a4678e8.md))

## Id

1064c496-6118-4905-83d5-5243549c5182

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-18352

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:31:34.065795Z

## Updated at

2023-05-14T09:40:59.387526Z

## Published at

2023-05-14T15:11:50.649642Z

## 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 HfTe3O8 / Ia-3 (206) / materials id 18352
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for HfTe3O8 / Ia-3 (206)
    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: HfTe3O8
  schema: not_defined
- subject: Ia-3 (206)
  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-18352/
  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: HfTe3O8
  description: HfTe3O8
  identifier: mp-18352

## Chemical composition

- identifier: mp-18352
  description: HfTe3O8, Z=8

## Structure for specimen

- description: HfTe3O8 / Ia-3 (206)
  category_description: HfTe3O8 / Ia-3 (206)

## 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: 64677
  md5: 71742a928b75f684ac0a0ccd8c1c7f20
- id: 308088d9-14d8-4b23-82a1-032f99050be6
  filename: projected_dos.png
  content_type: image/png
  size: 48592
  md5: bc71301d7343022912e76f3576bbe79c
- id: 9e79e114-0478-4916-97f8-04ea2c1aff9b
  filename: thermal_properties.png
  content_type: image/png
  size: 26770
  md5: 2f49f175a92d68127613d606ad8b7d2e
- id: d0099de5-9915-4d90-926e-0e2737074b8b
  filename: total_dos.png
  content_type: image/png
  size: 29062
  md5: cfa4b3ec7395c897bef624b52b6ddf98
- id: d04f30a6-8de5-42e5-86de-47f11ba7eace
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 14332
  md5: bcdf48b16ad4e2be6e50395081560ca4
- id: 013b1a72-e235-4343-96de-f49a5a4678e8
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1164
  md5: 612f5b517e72a913f2b0408fe7b92fb8

## Thumbnail

fileset_id: 90693473-a5d8-408e-9190-55a824d11a62
filename: band_structure.png