# Ab-initio phonon calculation for Li2TiGeO5 / P4/nmm (129) / materials id 13182

https://mdr.nims.go.jp/datasets/7440b5ee-1513-4856-9b4c-87addfdebf25

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/50b7692f-6efd-4c25-8978-bc4c99d23ccc/download) ([Detail](https://mdr.nims.go.jp/filesets/50b7692f-6efd-4c25-8978-bc4c99d23ccc.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/9297f62b-6af8-4910-a111-23193d410ed0/download) ([Detail](https://mdr.nims.go.jp/filesets/9297f62b-6af8-4910-a111-23193d410ed0.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/a7ecb63c-addb-403d-bb25-2f9c8eea5f99/download) ([Detail](https://mdr.nims.go.jp/filesets/a7ecb63c-addb-403d-bb25-2f9c8eea5f99.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/d961abae-228c-4ece-b7f7-e07bfe912ccb/download) ([Detail](https://mdr.nims.go.jp/filesets/d961abae-228c-4ece-b7f7-e07bfe912ccb.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/95083cca-844a-4c24-83a1-9095726bdc9a/download) ([Detail](https://mdr.nims.go.jp/filesets/95083cca-844a-4c24-83a1-9095726bdc9a.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/947e8dd7-e6b7-431b-af2d-a47133beaadc/download) ([Detail](https://mdr.nims.go.jp/filesets/947e8dd7-e6b7-431b-af2d-a47133beaadc.md))

## Id

7440b5ee-1513-4856-9b4c-87addfdebf25

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-13182

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:10:58.744654Z

## Updated at

2023-05-14T09:41:37.852230Z

## Published at

2023-05-14T15:08:36.145953Z

## 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 Li2TiGeO5 / P4/nmm (129) / materials id
    13182
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Li2TiGeO5 / P4/nmm (129)
    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: Li2TiGeO5
  schema: not_defined
- subject: P4/nmm (129)
  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-13182/
  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: Li2TiGeO5
  description: Li2TiGeO5
  identifier: mp-13182

## Chemical composition

- identifier: mp-13182
  description: Li2TiGeO5, Z=2

## Structure for specimen

- description: Li2TiGeO5 / P4/nmm (129)
  category_description: Li2TiGeO5 / P4/nmm (129)

## 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: 50b7692f-6efd-4c25-8978-bc4c99d23ccc
  filename: band_structure.png
  content_type: image/png
  size: 83985
  md5: 14bc08f38b3400857c4e3e8f23afcd0e
- id: 9297f62b-6af8-4910-a111-23193d410ed0
  filename: projected_dos.png
  content_type: image/png
  size: 37421
  md5: f2c7d213ace82f0dc44f658623924ec6
- id: a7ecb63c-addb-403d-bb25-2f9c8eea5f99
  filename: thermal_properties.png
  content_type: image/png
  size: 27943
  md5: fb04cfa167106a6c6c3859ccaa5c0ab9
- id: d961abae-228c-4ece-b7f7-e07bfe912ccb
  filename: total_dos.png
  content_type: image/png
  size: 23456
  md5: a6ddc441fcf3ed6e622301ba742220da
- id: 95083cca-844a-4c24-83a1-9095726bdc9a
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 14984
  md5: c0979177189f9aad2a2643625663b095
- id: 947e8dd7-e6b7-431b-af2d-a47133beaadc
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 912
  md5: 409dc09e0a1cd97fa580410d79565de0

## Thumbnail

fileset_id: 50b7692f-6efd-4c25-8978-bc4c99d23ccc
filename: band_structure.png