# Ab-initio phonon calculation for Y2HgO4 / C2/m (12) / materials id 756103

https://mdr.nims.go.jp/datasets/80542a5c-62ad-410d-99b1-89ffa8581997

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/18d8e41f-6479-4c48-9448-9559b6c9017c/download) ([Detail](https://mdr.nims.go.jp/filesets/18d8e41f-6479-4c48-9448-9559b6c9017c.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/4ad11d5b-ba99-4c22-96ae-7543a4195f35/download) ([Detail](https://mdr.nims.go.jp/filesets/4ad11d5b-ba99-4c22-96ae-7543a4195f35.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/860886fd-3de8-4c1a-a233-a97a248f8753/download) ([Detail](https://mdr.nims.go.jp/filesets/860886fd-3de8-4c1a-a233-a97a248f8753.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/f0aa10cc-57cd-4fe8-b3c6-c35aeb1fce06/download) ([Detail](https://mdr.nims.go.jp/filesets/f0aa10cc-57cd-4fe8-b3c6-c35aeb1fce06.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0c9d5738-c51c-427d-a1a7-4ffe53e461c9/download) ([Detail](https://mdr.nims.go.jp/filesets/0c9d5738-c51c-427d-a1a7-4ffe53e461c9.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/545aebc7-6576-45c2-b87b-1e361ce9c48e/download) ([Detail](https://mdr.nims.go.jp/filesets/545aebc7-6576-45c2-b87b-1e361ce9c48e.md))

## Id

80542a5c-62ad-410d-99b1-89ffa8581997

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-756103

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:28:04.920266Z

## Updated at

2023-05-14T09:53:12.996211Z

## Published at

2023-05-14T14:57:52.650574Z

## 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 Y2HgO4 / C2/m (12) / materials id 756103
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Y2HgO4 / C2/m (12)
    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: Y2HgO4
  schema: not_defined
- subject: C2/m (12)
  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-756103/
  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: Y2HgO4
  description: Y2HgO4
  identifier: mp-756103

## Chemical composition

- identifier: mp-756103
  description: Y2HgO4, Z=4

## Structure for specimen

- description: Y2HgO4 / C2/m (12)
  category_description: Y2HgO4 / C2/m (12)

## 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: 114375
  md5: 1121d514b5ce7bad3526a8a6b63025cc
- id: 4ad11d5b-ba99-4c22-96ae-7543a4195f35
  filename: projected_dos.png
  content_type: image/png
  size: 42579
  md5: bbff2a373ba7f6885a0357f23e969421
- id: 860886fd-3de8-4c1a-a233-a97a248f8753
  filename: thermal_properties.png
  content_type: image/png
  size: 27336
  md5: 777d1db621f98e2b4761aca90baddc15
- id: f0aa10cc-57cd-4fe8-b3c6-c35aeb1fce06
  filename: total_dos.png
  content_type: image/png
  size: 26995
  md5: c3944bcec5d29aa7cc986baed70f8c14
- id: 0c9d5738-c51c-427d-a1a7-4ffe53e461c9
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 23716
  md5: 19500be9232ab7b32c8a6c6c7b05324e
- id: 545aebc7-6576-45c2-b87b-1e361ce9c48e
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1016
  md5: 68dde0ad761b0221dc5d0b356ba07e25

## Thumbnail

fileset_id: 18d8e41f-6479-4c48-9448-9559b6c9017c
filename: band_structure.png