# Ab-initio phonon calculation for ThS2 / Pnma (62) / materials id 1146

https://mdr.nims.go.jp/datasets/251cd46b-daaf-4073-b0ee-8ddb0b1097c8

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/3a840563-819c-4d10-b70b-4c088e10011b/download) ([Detail](https://mdr.nims.go.jp/filesets/3a840563-819c-4d10-b70b-4c088e10011b.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/ec89dac1-4817-41df-87d6-6332a0cd3582/download) ([Detail](https://mdr.nims.go.jp/filesets/ec89dac1-4817-41df-87d6-6332a0cd3582.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/bc26f6f6-8296-42d0-8c95-e70986d3bb4f/download) ([Detail](https://mdr.nims.go.jp/filesets/bc26f6f6-8296-42d0-8c95-e70986d3bb4f.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/c1cd407d-4dbd-4324-b6b4-68cbc727af37/download) ([Detail](https://mdr.nims.go.jp/filesets/c1cd407d-4dbd-4324-b6b4-68cbc727af37.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/14b162e6-764a-43b2-b380-a600e258cc66/download) ([Detail](https://mdr.nims.go.jp/filesets/14b162e6-764a-43b2-b380-a600e258cc66.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/10b6d8af-6a6d-4123-b491-339518fb6651/download) ([Detail](https://mdr.nims.go.jp/filesets/10b6d8af-6a6d-4123-b491-339518fb6651.md))

## Id

251cd46b-daaf-4073-b0ee-8ddb0b1097c8

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-1146

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:06:39.791028Z

## Updated at

2023-05-14T09:33:34.491202Z

## Published at

2023-05-14T15:07:59.507706Z

## 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 ThS2 / Pnma (62) / materials id 1146
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for ThS2 / 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: ThS2
  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-1146/
  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: ThS2
  description: ThS2
  identifier: mp-1146

## Chemical composition

- identifier: mp-1146
  description: ThS2, Z=4

## Structure for specimen

- description: ThS2 / Pnma (62)
  category_description: ThS2 / 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: 3a840563-819c-4d10-b70b-4c088e10011b
  filename: band_structure.png
  content_type: image/png
  size: 82520
  md5: 3e37a0a9fdab6ba7019660fc09da5945
- id: ec89dac1-4817-41df-87d6-6332a0cd3582
  filename: projected_dos.png
  content_type: image/png
  size: 44882
  md5: 8b8beac963dd030379f6cdeee82499d5
- id: bc26f6f6-8296-42d0-8c95-e70986d3bb4f
  filename: thermal_properties.png
  content_type: image/png
  size: 26075
  md5: bcd5c1fb7f3365b69bb30fc4041c95b4
- id: c1cd407d-4dbd-4324-b6b4-68cbc727af37
  filename: total_dos.png
  content_type: image/png
  size: 28152
  md5: f9a9a70816545e8c4757075690707dba
- id: 14b162e6-764a-43b2-b380-a600e258cc66
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 16412
  md5: 79b3dd8f7d13285805ace027062f1ca3
- id: 10b6d8af-6a6d-4123-b491-339518fb6651
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 840
  md5: 29b58af174e9844b99af25270ce49f6e

## Thumbnail

fileset_id: 3a840563-819c-4d10-b70b-4c088e10011b
filename: band_structure.png