# Ab-initio phonon calculation for TmHO2 / P2_1/c (14) / materials id 768422

https://mdr.nims.go.jp/datasets/397fb036-8aea-4bcc-85a2-d75ebaff7f93

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/7c59ad16-1d32-4094-a263-db4025dac116/download) ([Detail](https://mdr.nims.go.jp/filesets/7c59ad16-1d32-4094-a263-db4025dac116.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/94f22a7f-7332-42a3-a3bf-0591db3ce189/download) ([Detail](https://mdr.nims.go.jp/filesets/94f22a7f-7332-42a3-a3bf-0591db3ce189.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/213b810c-ce09-4032-95b0-af8c44ce3395/download) ([Detail](https://mdr.nims.go.jp/filesets/213b810c-ce09-4032-95b0-af8c44ce3395.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/2cdc4546-0d88-48e4-ad39-13cf55cd32d3/download) ([Detail](https://mdr.nims.go.jp/filesets/2cdc4546-0d88-48e4-ad39-13cf55cd32d3.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/977844ce-8f64-4665-a3e2-4129cd9f7634/download) ([Detail](https://mdr.nims.go.jp/filesets/977844ce-8f64-4665-a3e2-4129cd9f7634.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c498aaa4-da5d-4d13-ba59-9fe128b157ee/download) ([Detail](https://mdr.nims.go.jp/filesets/c498aaa4-da5d-4d13-ba59-9fe128b157ee.md))

## Id

397fb036-8aea-4bcc-85a2-d75ebaff7f93

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-768422

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:37:05.311440Z

## Updated at

2023-05-14T10:00:16.549451Z

## Published at

2023-05-14T14:59:03.451907Z

## 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 TmHO2 / P2_1/c (14) / materials id 768422
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for TmHO2 / P2_1/c (14)
    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: TmHO2
  schema: not_defined
- subject: P2_1/c (14)
  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-768422/
  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: TmHO2
  description: TmHO2
  identifier: mp-768422

## Chemical composition

- identifier: mp-768422
  description: TmHO2, Z=4

## Structure for specimen

- description: TmHO2 / P2_1/c (14)
  category_description: TmHO2 / P2_1/c (14)

## 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: 7c59ad16-1d32-4094-a263-db4025dac116
  filename: band_structure.png
  content_type: image/png
  size: 38375
  md5: 4744f278784682662a655b81565b8ffa
- id: 94f22a7f-7332-42a3-a3bf-0591db3ce189
  filename: projected_dos.png
  content_type: image/png
  size: 32156
  md5: 6b822af37a5e2e4a8babf290bea6e6b0
- id: 213b810c-ce09-4032-95b0-af8c44ce3395
  filename: thermal_properties.png
  content_type: image/png
  size: 27528
  md5: b0e3826dca137bb01d2e010eb4540500
- id: 2cdc4546-0d88-48e4-ad39-13cf55cd32d3
  filename: total_dos.png
  content_type: image/png
  size: 22334
  md5: 5d9bb550877188cd9f5381d4036dbc4a
- id: 977844ce-8f64-4665-a3e2-4129cd9f7634
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 32552
  md5: 31bf5cba59b135bf7e63e789dc830290
- id: c498aaa4-da5d-4d13-ba59-9fe128b157ee
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 964
  md5: 63eb3df95093f9b7551e917f449f9396

## Thumbnail

fileset_id: 7c59ad16-1d32-4094-a263-db4025dac116
filename: band_structure.png