# Ab-initio phonon calculation for Dy2Ti2O7 / C2/m (12) / materials id 532384

https://mdr.nims.go.jp/datasets/39ea4c82-3b56-4aa1-8350-67cace81b623

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/92fa5413-cc80-4dc2-9bc3-d8d1e6727c8d/download) ([Detail](https://mdr.nims.go.jp/filesets/92fa5413-cc80-4dc2-9bc3-d8d1e6727c8d.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/2cfd5740-d7c6-433a-a58e-b21737de52ec/download) ([Detail](https://mdr.nims.go.jp/filesets/2cfd5740-d7c6-433a-a58e-b21737de52ec.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/0de41718-36f6-4819-9147-ea98e78e25d3/download) ([Detail](https://mdr.nims.go.jp/filesets/0de41718-36f6-4819-9147-ea98e78e25d3.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/47f081f8-d74e-471d-9969-f6278d8fbd8f/download) ([Detail](https://mdr.nims.go.jp/filesets/47f081f8-d74e-471d-9969-f6278d8fbd8f.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9209ffc0-3d98-4574-815f-a6fca80464d1/download) ([Detail](https://mdr.nims.go.jp/filesets/9209ffc0-3d98-4574-815f-a6fca80464d1.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/36637c73-94a7-47ee-8640-8efe4319a973/download) ([Detail](https://mdr.nims.go.jp/filesets/36637c73-94a7-47ee-8640-8efe4319a973.md))

## Id

39ea4c82-3b56-4aa1-8350-67cace81b623

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-532384

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:37:17.014774Z

## Updated at

2023-05-14T09:51:32.119130Z

## Published at

2023-05-14T14:52:19.270038Z

## 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 Dy2Ti2O7 / C2/m (12) / materials id 532384
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Dy2Ti2O7 / 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: Dy2Ti2O7
  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-532384/
  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: Dy2Ti2O7
  description: Dy2Ti2O7
  identifier: mp-532384

## Chemical composition

- identifier: mp-532384
  description: Dy2Ti2O7, Z=16

## Structure for specimen

- description: Dy2Ti2O7 / C2/m (12)
  category_description: Dy2Ti2O7 / 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

- id: 92fa5413-cc80-4dc2-9bc3-d8d1e6727c8d
  filename: band_structure.png
  content_type: image/png
  size: 118316
  md5: 50834072e2e2a93325ea3b8c67610770
- id: 2cfd5740-d7c6-433a-a58e-b21737de52ec
  filename: projected_dos.png
  content_type: image/png
  size: 96696
  md5: 42af83f134c756dc392489d2aa4be6bf
- id: 0de41718-36f6-4819-9147-ea98e78e25d3
  filename: thermal_properties.png
  content_type: image/png
  size: 26372
  md5: 749889440e7e38a318f2108552c434b8
- id: 47f081f8-d74e-471d-9969-f6278d8fbd8f
  filename: total_dos.png
  content_type: image/png
  size: 26385
  md5: c35eac567bbe8d48e2a85eb6f4825c13
- id: 9209ffc0-3d98-4574-815f-a6fca80464d1
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 253564
  md5: b16d9de6fe531619f885378a1201900c
- id: 36637c73-94a7-47ee-8640-8efe4319a973
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1900
  md5: 95f9054def15f12299e3aceeab15b4d1

## Thumbnail

fileset_id: 92fa5413-cc80-4dc2-9bc3-d8d1e6727c8d
filename: band_structure.png