# Ab-initio phonon calculation for HfGeO4 / I4_1/a (88) / materials id 9755

https://mdr.nims.go.jp/datasets/bfe1d363-ff4c-4355-a8d4-9037ad11cdc3

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/44bfe489-ab61-45ae-89df-80288c8e122b/download) ([Detail](https://mdr.nims.go.jp/filesets/44bfe489-ab61-45ae-89df-80288c8e122b.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/8e6327d4-e2a7-4316-b107-55e1e2cf485d/download) ([Detail](https://mdr.nims.go.jp/filesets/8e6327d4-e2a7-4316-b107-55e1e2cf485d.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/66b1cc04-b8d2-49ec-abb6-b8294bdae6ec/download) ([Detail](https://mdr.nims.go.jp/filesets/66b1cc04-b8d2-49ec-abb6-b8294bdae6ec.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/0e751ef8-29f6-45bd-bf0a-f2786ce64b3d/download) ([Detail](https://mdr.nims.go.jp/filesets/0e751ef8-29f6-45bd-bf0a-f2786ce64b3d.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/282dd108-4bcd-4f82-a6f3-bbc3b0dd80a0/download) ([Detail](https://mdr.nims.go.jp/filesets/282dd108-4bcd-4f82-a6f3-bbc3b0dd80a0.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4f2d9dee-cbbd-484b-b699-ce5ee7fdb08d/download) ([Detail](https://mdr.nims.go.jp/filesets/4f2d9dee-cbbd-484b-b699-ce5ee7fdb08d.md))

## Id

bfe1d363-ff4c-4355-a8d4-9037ad11cdc3

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-9755

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T06:07:29.685282Z

## Updated at

2023-05-14T10:01:50.767602Z

## Published at

2023-05-14T15:01:27.790259Z

## 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 HfGeO4 / I4_1/a (88) / materials id 9755
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for HfGeO4 / I4_1/a (88)
    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: HfGeO4
  schema: not_defined
- subject: I4_1/a (88)
  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-9755/
  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: HfGeO4
  description: HfGeO4
  identifier: mp-9755

## Chemical composition

- identifier: mp-9755
  description: HfGeO4, Z=4

## Structure for specimen

- description: HfGeO4 / I4_1/a (88)
  category_description: HfGeO4 / I4_1/a (88)

## 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: 44bfe489-ab61-45ae-89df-80288c8e122b
  filename: band_structure.png
  content_type: image/png
  size: 80585
  md5: 65ed3014eb74e1668c101e819b0a239c
- id: 8e6327d4-e2a7-4316-b107-55e1e2cf485d
  filename: projected_dos.png
  content_type: image/png
  size: 40650
  md5: e52e28d2111b2e425426f54214b10d57
- id: 66b1cc04-b8d2-49ec-abb6-b8294bdae6ec
  filename: thermal_properties.png
  content_type: image/png
  size: 26718
  md5: fdc63fa4e732a8afd0a7d71c5977317a
- id: 0e751ef8-29f6-45bd-bf0a-f2786ce64b3d
  filename: total_dos.png
  content_type: image/png
  size: 26786
  md5: 57909c0f8ff66def899431c16cfb15eb
- id: 282dd108-4bcd-4f82-a6f3-bbc3b0dd80a0
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 11444
  md5: 8b812496a2e48e44e7850796760c44b1
- id: 4f2d9dee-cbbd-484b-b699-ce5ee7fdb08d
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 892
  md5: 8c0c68774e7e9ed488c3d1743881db96

## Thumbnail

fileset_id: 44bfe489-ab61-45ae-89df-80288c8e122b
filename: band_structure.png