# Ab-initio phonon calculation for TiGeO3 / R-3 (148) / materials id 780260

https://mdr.nims.go.jp/datasets/e866c50f-4680-40a2-8d2f-66f2a487ed04

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/2e8c94cd-1529-408b-8070-cce2789002c0/download) ([Detail](https://mdr.nims.go.jp/filesets/2e8c94cd-1529-408b-8070-cce2789002c0.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/9208420b-fab3-4348-b95c-2bdb202cf62e/download) ([Detail](https://mdr.nims.go.jp/filesets/9208420b-fab3-4348-b95c-2bdb202cf62e.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/7a7f5742-be94-4868-88b3-21681da09e59/download) ([Detail](https://mdr.nims.go.jp/filesets/7a7f5742-be94-4868-88b3-21681da09e59.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/57441d04-fc40-449a-8232-5b2c62273dcf/download) ([Detail](https://mdr.nims.go.jp/filesets/57441d04-fc40-449a-8232-5b2c62273dcf.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/09336f53-ef40-4fb7-866d-42ff113f1308/download) ([Detail](https://mdr.nims.go.jp/filesets/09336f53-ef40-4fb7-866d-42ff113f1308.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4a23dd08-2452-4d9f-a97d-bcaf78a54370/download) ([Detail](https://mdr.nims.go.jp/filesets/4a23dd08-2452-4d9f-a97d-bcaf78a54370.md))

## Id

e866c50f-4680-40a2-8d2f-66f2a487ed04

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-780260

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:48:45.744787Z

## Updated at

2023-05-14T10:03:22.561165Z

## Published at

2023-05-14T14:59:26.977886Z

## 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 TiGeO3 / R-3 (148) / materials id 780260
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for TiGeO3 / R-3 (148)
    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: TiGeO3
  schema: not_defined
- subject: R-3 (148)
  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-780260/
  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: TiGeO3
  description: TiGeO3
  identifier: mp-780260

## Chemical composition

- identifier: mp-780260
  description: TiGeO3, Z=6

## Structure for specimen

- description: TiGeO3 / R-3 (148)
  category_description: TiGeO3 / R-3 (148)

## 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: 2e8c94cd-1529-408b-8070-cce2789002c0
  filename: band_structure.png
  content_type: image/png
  size: 69498
  md5: fcd1e06499b5f1f8a7ae129fc1a9653a
- id: 9208420b-fab3-4348-b95c-2bdb202cf62e
  filename: projected_dos.png
  content_type: image/png
  size: 41312
  md5: 53fd83b7d869c12ac265f50baf964303
- id: 7a7f5742-be94-4868-88b3-21681da09e59
  filename: thermal_properties.png
  content_type: image/png
  size: 28633
  md5: 30640275a98efaa9832b82a6a98861d9
- id: 57441d04-fc40-449a-8232-5b2c62273dcf
  filename: total_dos.png
  content_type: image/png
  size: 26389
  md5: 263e5187eaf35a82189ceb8ffc9c05c1
- id: '09336f53-ef40-4fb7-866d-42ff113f1308'
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 18000
  md5: 33f0a10e0f3739a583e6bf86e0d40346
- id: 4a23dd08-2452-4d9f-a97d-bcaf78a54370
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1060
  md5: 49c2af81b36f67f86073d4bb71286c56

## Thumbnail

fileset_id: 2e8c94cd-1529-408b-8070-cce2789002c0
filename: band_structure.png