# Ab-initio phonon calculation for H2 / I4/mmm (139) / materials id 632172

https://mdr.nims.go.jp/datasets/5cd8fc12-29ab-43c8-99d7-72b84d5b1958

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/07f57167-0d78-476a-9f8f-5c7be3de0658/download) ([Detail](https://mdr.nims.go.jp/filesets/07f57167-0d78-476a-9f8f-5c7be3de0658.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/044c11b4-0c05-46d4-b954-13410d764aa7/download) ([Detail](https://mdr.nims.go.jp/filesets/044c11b4-0c05-46d4-b954-13410d764aa7.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/e5052e4f-397f-4cc4-a6ec-7825da192037/download) ([Detail](https://mdr.nims.go.jp/filesets/e5052e4f-397f-4cc4-a6ec-7825da192037.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/9edf1956-9357-469f-b80e-5aa463af1abc/download) ([Detail](https://mdr.nims.go.jp/filesets/9edf1956-9357-469f-b80e-5aa463af1abc.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/89679877-e551-403e-9674-9c8b1fb5ef8d/download) ([Detail](https://mdr.nims.go.jp/filesets/89679877-e551-403e-9674-9c8b1fb5ef8d.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f59647ce-de62-42e0-b381-7cd5e717ee12/download) ([Detail](https://mdr.nims.go.jp/filesets/f59647ce-de62-42e0-b381-7cd5e717ee12.md))

## Id

5cd8fc12-29ab-43c8-99d7-72b84d5b1958

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-632172

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:51:59.519911Z

## Updated at

2023-05-14T09:57:32.246389Z

## Published at

2023-05-14T14:47:57.344487Z

## 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 H2 / I4/mmm (139) / materials id 632172
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for H2 / I4/mmm (139)
    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: H2
  schema: not_defined
- subject: I4/mmm (139)
  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-632172/
  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: H2
  description: H2
  identifier: mp-632172

## Chemical composition

- identifier: mp-632172
  description: H2, Z=4

## Structure for specimen

- description: H2 / I4/mmm (139)
  category_description: H2 / I4/mmm (139)

## 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: 07f57167-0d78-476a-9f8f-5c7be3de0658
  filename: band_structure.png
  content_type: image/png
  size: 29371
  md5: 78657ca23316dfe3e4df62326eb99d78
- id: 044c11b4-0c05-46d4-b954-13410d764aa7
  filename: projected_dos.png
  content_type: image/png
  size: 21619
  md5: 4947882375315429b9851a250221d982
- id: e5052e4f-397f-4cc4-a6ec-7825da192037
  filename: thermal_properties.png
  content_type: image/png
  size: 27064
  md5: d4272346ab38a5a093c3e2ee3b589197
- id: 9edf1956-9357-469f-b80e-5aa463af1abc
  filename: total_dos.png
  content_type: image/png
  size: 18090
  md5: 403fe202510cd456802a235b85c91dc3
- id: 89679877-e551-403e-9674-9c8b1fb5ef8d
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 3228
  md5: 02ca5676e25e7fc3bd3a6b6a6524c3c5
- id: f59647ce-de62-42e0-b381-7cd5e717ee12
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 692
  md5: 2e3da5043cbfdf09c1152de14b439b87

## Thumbnail

fileset_id: 07f57167-0d78-476a-9f8f-5c7be3de0658
filename: band_structure.png