# Ab-initio phonon calculation for Li6PS5I / F-43m (216) / materials id 985582

https://mdr.nims.go.jp/datasets/e48f6276-53a6-42f4-810c-749d6bae89a6

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/70e46c9d-43c5-45d5-95a9-7a2bc7db431a/download) ([Detail](https://mdr.nims.go.jp/filesets/70e46c9d-43c5-45d5-95a9-7a2bc7db431a.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/0dd1d679-2af7-4ef0-b2fa-30c2fb30617b/download) ([Detail](https://mdr.nims.go.jp/filesets/0dd1d679-2af7-4ef0-b2fa-30c2fb30617b.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/589e372d-0178-4474-8fb0-c7fde66f8305/download) ([Detail](https://mdr.nims.go.jp/filesets/589e372d-0178-4474-8fb0-c7fde66f8305.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/30d53983-19af-43f6-ba2a-abfacf433121/download) ([Detail](https://mdr.nims.go.jp/filesets/30d53983-19af-43f6-ba2a-abfacf433121.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7b8f2499-d490-4d55-b0b4-e1a04c391aa9/download) ([Detail](https://mdr.nims.go.jp/filesets/7b8f2499-d490-4d55-b0b4-e1a04c391aa9.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c1d7665f-363e-40ac-afdf-a532c03f039a/download) ([Detail](https://mdr.nims.go.jp/filesets/c1d7665f-363e-40ac-afdf-a532c03f039a.md))

## Id

e48f6276-53a6-42f4-810c-749d6bae89a6

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-985582

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T06:10:18.005623Z

## Updated at

2023-05-14T10:02:35.512706Z

## Published at

2023-05-14T15:02:14.710002Z

## 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 Li6PS5I / F-43m (216) / materials id 985582
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Li6PS5I / F-43m (216)
    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: Li6PS5I
  schema: not_defined
- subject: F-43m (216)
  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-985582/
  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: Li6PS5I
  description: Li6PS5I
  identifier: mp-985582

## Chemical composition

- identifier: mp-985582
  description: Li6PS5I, Z=4

## Structure for specimen

- description: Li6PS5I / F-43m (216)
  category_description: Li6PS5I / F-43m (216)

## 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: 70e46c9d-43c5-45d5-95a9-7a2bc7db431a
  filename: band_structure.png
  content_type: image/png
  size: 40505
  md5: ea6698dfdec1fd203ffab6b01a3d82a7
- id: 0dd1d679-2af7-4ef0-b2fa-30c2fb30617b
  filename: projected_dos.png
  content_type: image/png
  size: 35959
  md5: 2d0f1ffbb9d178a3bbee57d285ca3245
- id: 589e372d-0178-4474-8fb0-c7fde66f8305
  filename: thermal_properties.png
  content_type: image/png
  size: 26612
  md5: 5561313521f37131ee1277c6ec4f372c
- id: 30d53983-19af-43f6-ba2a-abfacf433121
  filename: total_dos.png
  content_type: image/png
  size: 25427
  md5: bcb2f4076656b287bff23dc442bd480a
- id: 7b8f2499-d490-4d55-b0b4-e1a04c391aa9
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 4176
  md5: 8859d68736f3779a333243fd039c832d
- id: c1d7665f-363e-40ac-afdf-a532c03f039a
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 964
  md5: b9740573101bfc5a87669758620d0fd8

## Thumbnail

fileset_id: 70e46c9d-43c5-45d5-95a9-7a2bc7db431a
filename: band_structure.png