# Ab-initio phonon calculation for Er2TiO5 / Pnma (62) / materials id 774567

https://mdr.nims.go.jp/datasets/19eb27e8-0631-43cf-9920-c829acc4ca85

## Download

- [band_structure.png](https://mdr.nims.go.jp/filesets/9b125ceb-b9b0-472f-a1f4-0933b38ebde3/download)
- [projected_dos.png](https://mdr.nims.go.jp/filesets/42f1967d-cff0-45bc-83d8-e4d7ac50aa4b/download)
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/162c20b8-403b-4f05-a697-4260b0aac384/download)
- [total_dos.png](https://mdr.nims.go.jp/filesets/2e1a5e9b-5ae8-4a17-bf35-e0ceb7441cd0/download)
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c395d582-c826-4525-b27c-464e29e11243/download)
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8d3cadc1-c411-44e6-9a21-d63cd0138711/download)

## Id

19eb27e8-0631-43cf-9920-c829acc4ca85

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-774567

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:45:18.587291Z

## Updated at

2023-05-14T10:02:59.153759Z

## Published at

2023-05-14T14:53:58.800824Z

## 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 Er2TiO5 / Pnma (62) / materials id 774567
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Er2TiO5 / Pnma (62)
    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: Er2TiO5
  schema: not_defined
- subject: Pnma (62)
  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-774567/
  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: Er2TiO5
  description: Er2TiO5
  identifier: mp-774567

## Chemical composition

- identifier: mp-774567
  description: Er2TiO5, Z=4

## Structure for specimen

- description: Er2TiO5 / Pnma (62)
  category_description: Er2TiO5 / Pnma (62)

## 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: 9b125ceb-b9b0-472f-a1f4-0933b38ebde3
  filename: band_structure.png
  content_type: image/png
  size: 118185
  md5: cb907dd5424f684588ad20fcfbb6f808
- id: 42f1967d-cff0-45bc-83d8-e4d7ac50aa4b
  filename: projected_dos.png
  content_type: image/png
  size: 54669
  md5: 056f326d040905936ce6627fddd61339
- id: 162c20b8-403b-4f05-a697-4260b0aac384
  filename: thermal_properties.png
  content_type: image/png
  size: 28440
  md5: 698b96ef091c49f202e7745cfc838631
- id: 2e1a5e9b-5ae8-4a17-bf35-e0ceb7441cd0
  filename: total_dos.png
  content_type: image/png
  size: 29351
  md5: b18504c6beabdf77f0e1590675b0193a
- id: c395d582-c826-4525-b27c-464e29e11243
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 30040
  md5: 6a15b447a10167297cd5abef3452072f
- id: 8d3cadc1-c411-44e6-9a21-d63cd0138711
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 980
  md5: a7ee2220d4228d2c3a4a6d7a629469b7

## Thumbnail

fileset_id: 9b125ceb-b9b0-472f-a1f4-0933b38ebde3
filename: band_structure.png