# Ab-initio phonon calculation for LiInTe2 / I-42d (122) / materials id 20782

https://mdr.nims.go.jp/datasets/4b433fd4-c75f-44fc-a016-6ce7bbcb6848

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/26c7d61f-2caf-45d2-9f73-489e016181ea/download) ([Detail](https://mdr.nims.go.jp/filesets/26c7d61f-2caf-45d2-9f73-489e016181ea.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/606d90bd-7bf3-4893-81e6-683efbde78ec/download) ([Detail](https://mdr.nims.go.jp/filesets/606d90bd-7bf3-4893-81e6-683efbde78ec.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/03da7e74-1fc4-4bf2-acfd-0fc3fe93f9fc/download) ([Detail](https://mdr.nims.go.jp/filesets/03da7e74-1fc4-4bf2-acfd-0fc3fe93f9fc.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/0e7b3f77-7226-43e9-99eb-d3f6ed2e815f/download) ([Detail](https://mdr.nims.go.jp/filesets/0e7b3f77-7226-43e9-99eb-d3f6ed2e815f.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b4569620-7fb1-444d-aa44-46b58322000e/download) ([Detail](https://mdr.nims.go.jp/filesets/b4569620-7fb1-444d-aa44-46b58322000e.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5881bbfd-5556-42e7-9e93-31f7881ad4ca/download) ([Detail](https://mdr.nims.go.jp/filesets/5881bbfd-5556-42e7-9e93-31f7881ad4ca.md))

## Id

4b433fd4-c75f-44fc-a016-6ce7bbcb6848

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-20782

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:35:13.870455Z

## Updated at

2023-05-14T09:44:07.237422Z

## Published at

2023-05-14T15:14:51.974822Z

## 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 LiInTe2 / I-42d (122) / materials id 20782
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for LiInTe2 / I-42d (122)
    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: LiInTe2
  schema: not_defined
- subject: I-42d (122)
  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-20782/
  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: LiInTe2
  description: LiInTe2
  identifier: mp-20782

## Chemical composition

- identifier: mp-20782
  description: LiInTe2, Z=4

## Structure for specimen

- description: LiInTe2 / I-42d (122)
  category_description: LiInTe2 / I-42d (122)

## 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: 26c7d61f-2caf-45d2-9f73-489e016181ea
  filename: band_structure.png
  content_type: image/png
  size: 40895
  md5: 5edc8e69969dfc1b926a69fd5bd04f81
- id: 606d90bd-7bf3-4893-81e6-683efbde78ec
  filename: projected_dos.png
  content_type: image/png
  size: 33821
  md5: 5dedd030723fc26d06c90a0158998a30
- id: 03da7e74-1fc4-4bf2-acfd-0fc3fe93f9fc
  filename: thermal_properties.png
  content_type: image/png
  size: 26546
  md5: 0a1c9fce0d273a6b59c19063193dff6c
- id: 0e7b3f77-7226-43e9-99eb-d3f6ed2e815f
  filename: total_dos.png
  content_type: image/png
  size: 21368
  md5: 8b1607e2e9cebdb4a40acf9b94f4b203
- id: b4569620-7fb1-444d-aa44-46b58322000e
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 9268
  md5: 336d73e61acb24fda220a6ba5f06a75a
- id: 5881bbfd-5556-42e7-9e93-31f7881ad4ca
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 848
  md5: '0460279a7b2b490202f611f7b7dd31b5'

## Thumbnail

fileset_id: 26c7d61f-2caf-45d2-9f73-489e016181ea
filename: band_structure.png