# Ab-initio phonon calculation for ZrO2 / I4_1/amd (141) / materials id 754403

https://mdr.nims.go.jp/datasets/a0d5795e-1ced-4660-84b0-b578e1ff443e

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/7478f064-f8bb-4015-9998-c179945b88c1/download) ([Detail](https://mdr.nims.go.jp/filesets/7478f064-f8bb-4015-9998-c179945b88c1.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/3cfcea9d-a123-4ef9-8feb-e93f6db24bea/download) ([Detail](https://mdr.nims.go.jp/filesets/3cfcea9d-a123-4ef9-8feb-e93f6db24bea.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/479f2620-7fb7-4ade-bdbc-b8c54584feaf/download) ([Detail](https://mdr.nims.go.jp/filesets/479f2620-7fb7-4ade-bdbc-b8c54584feaf.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/0e08ecdb-a4dc-4f79-a378-7f71dd19049b/download) ([Detail](https://mdr.nims.go.jp/filesets/0e08ecdb-a4dc-4f79-a378-7f71dd19049b.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/61460869-34c8-4c19-a00b-ab9d66ef2664/download) ([Detail](https://mdr.nims.go.jp/filesets/61460869-34c8-4c19-a00b-ab9d66ef2664.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/be42a953-6f87-4f92-b61d-71c560b6ae89/download) ([Detail](https://mdr.nims.go.jp/filesets/be42a953-6f87-4f92-b61d-71c560b6ae89.md))

## Id

a0d5795e-1ced-4660-84b0-b578e1ff443e

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-754403

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:22:57.374116Z

## Updated at

2023-05-14T10:00:49.658915Z

## Published at

2023-05-14T14:57:20.296503Z

## 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 ZrO2 / I4_1/amd (141) / materials id 754403
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for ZrO2 / I4_1/amd (141)
    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: ZrO2
  schema: not_defined
- subject: I4_1/amd (141)
  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-754403/
  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: ZrO2
  description: ZrO2
  identifier: mp-754403

## Chemical composition

- identifier: mp-754403
  description: ZrO2, Z=4

## Structure for specimen

- description: ZrO2 / I4_1/amd (141)
  category_description: ZrO2 / I4_1/amd (141)

## 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: 7478f064-f8bb-4015-9998-c179945b88c1
  filename: band_structure.png
  content_type: image/png
  size: 66169
  md5: 29802dc28227687ece00c6d6650f7091
- id: 3cfcea9d-a123-4ef9-8feb-e93f6db24bea
  filename: projected_dos.png
  content_type: image/png
  size: 34917
  md5: 3816888d2ae640e4cbc496b51b96db60
- id: 479f2620-7fb7-4ade-bdbc-b8c54584feaf
  filename: thermal_properties.png
  content_type: image/png
  size: 26084
  md5: 975acb2538c942ac24e4457f847b9eb2
- id: 0e08ecdb-a4dc-4f79-a378-7f71dd19049b
  filename: total_dos.png
  content_type: image/png
  size: 25933
  md5: 3573551f3fdab4fb5ed61fea3265609d
- id: 61460869-34c8-4c19-a00b-ab9d66ef2664
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 5248
  md5: 55d79675265a82ad45e116795cc32057
- id: be42a953-6f87-4f92-b61d-71c560b6ae89
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 760
  md5: 3b54c364c68648774ab905ad5b39b644

## Thumbnail

fileset_id: 7478f064-f8bb-4015-9998-c179945b88c1
filename: band_structure.png