# Ab-initio phonon calculation for LiInGeO4 / Pnma (62) / materials id 17854

https://mdr.nims.go.jp/datasets/a663628f-4e67-485b-a029-29873e64b462

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/ec89415e-b9e0-4093-a3e4-a765e753efdc/download) ([Detail](https://mdr.nims.go.jp/filesets/ec89415e-b9e0-4093-a3e4-a765e753efdc.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/7af53a10-3d94-4420-977b-876baabbe0b1/download) ([Detail](https://mdr.nims.go.jp/filesets/7af53a10-3d94-4420-977b-876baabbe0b1.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/bcbb0d4d-2382-4dcc-9a26-8f3f479d9b5f/download) ([Detail](https://mdr.nims.go.jp/filesets/bcbb0d4d-2382-4dcc-9a26-8f3f479d9b5f.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/8a230ae1-9b85-49a3-8eb4-2aa3809a7c32/download) ([Detail](https://mdr.nims.go.jp/filesets/8a230ae1-9b85-49a3-8eb4-2aa3809a7c32.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7ec3de44-79ae-499d-ac91-c9b1d9172f76/download) ([Detail](https://mdr.nims.go.jp/filesets/7ec3de44-79ae-499d-ac91-c9b1d9172f76.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/56a113a9-a54b-4aef-985a-7f21a70a973c/download) ([Detail](https://mdr.nims.go.jp/filesets/56a113a9-a54b-4aef-985a-7f21a70a973c.md))

## Id

a663628f-4e67-485b-a029-29873e64b462

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-17854

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:28:26.300560Z

## Updated at

2023-05-14T09:43:13.276654Z

## Published at

2023-05-14T15:11:25.466367Z

## 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 LiInGeO4 / Pnma (62) / materials id 17854
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for LiInGeO4 / 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: LiInGeO4
  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-17854/
  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: LiInGeO4
  description: LiInGeO4
  identifier: mp-17854

## Chemical composition

- identifier: mp-17854
  description: LiInGeO4, Z=4

## Structure for specimen

- description: LiInGeO4 / Pnma (62)
  category_description: LiInGeO4 / 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: ec89415e-b9e0-4093-a3e4-a765e753efdc
  filename: band_structure.png
  content_type: image/png
  size: 96730
  md5: f8cf421c491b607018ecac3aff7875cf
- id: 7af53a10-3d94-4420-977b-876baabbe0b1
  filename: projected_dos.png
  content_type: image/png
  size: 53162
  md5: e858ca46eff12cb9404ca9b035033bbf
- id: bcbb0d4d-2382-4dcc-9a26-8f3f479d9b5f
  filename: thermal_properties.png
  content_type: image/png
  size: 27073
  md5: 0ae760761140dd24c60859a986713ba8
- id: 8a230ae1-9b85-49a3-8eb4-2aa3809a7c32
  filename: total_dos.png
  content_type: image/png
  size: 28502
  md5: 529296dde499c42a75af6ee6d2d81bdb
- id: 7ec3de44-79ae-499d-ac91-c9b1d9172f76
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 28304
  md5: d3be5d9e30aa2dbb278a2f906e21c8e7
- id: 56a113a9-a54b-4aef-985a-7f21a70a973c
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1024
  md5: f564203bb561473cfc780f45e18c6bc5

## Thumbnail

fileset_id: ec89415e-b9e0-4093-a3e4-a765e753efdc
filename: band_structure.png