# Ab-initio phonon calculation for Th2Se5 / Pbcn (60) / materials id 2392

https://mdr.nims.go.jp/datasets/6988c105-b547-4d3a-ab26-302d69d0b5a2

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/2e69cc1c-29a0-4f37-9fe4-7a4a2262d4eb/download) ([Detail](https://mdr.nims.go.jp/filesets/2e69cc1c-29a0-4f37-9fe4-7a4a2262d4eb.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/b8c8e9aa-2b5f-4cfa-89c2-f5bc192a6040/download) ([Detail](https://mdr.nims.go.jp/filesets/b8c8e9aa-2b5f-4cfa-89c2-f5bc192a6040.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/34dccbad-dd56-48cb-96af-d61aa6de2dfd/download) ([Detail](https://mdr.nims.go.jp/filesets/34dccbad-dd56-48cb-96af-d61aa6de2dfd.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/d4ea2ae0-aa6a-4f98-b445-a56664506a63/download) ([Detail](https://mdr.nims.go.jp/filesets/d4ea2ae0-aa6a-4f98-b445-a56664506a63.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/aad63a4c-93a4-4a0d-92aa-18c2256fc17a/download) ([Detail](https://mdr.nims.go.jp/filesets/aad63a4c-93a4-4a0d-92aa-18c2256fc17a.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/27668e65-3c12-415e-ab88-eea8b74c2f46/download) ([Detail](https://mdr.nims.go.jp/filesets/27668e65-3c12-415e-ab88-eea8b74c2f46.md))

## Id

6988c105-b547-4d3a-ab26-302d69d0b5a2

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-2392

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:47:17.745827Z

## Updated at

2023-05-14T09:44:37.854688Z

## Published at

2023-05-14T14:36:26.421847Z

## 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 Th2Se5 / Pbcn (60) / materials id 2392
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Th2Se5 / Pbcn (60)
    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: Th2Se5
  schema: not_defined
- subject: Pbcn (60)
  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-2392/
  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: Th2Se5
  description: Th2Se5
  identifier: mp-2392

## Chemical composition

- identifier: mp-2392
  description: Th2Se5, Z=4

## Structure for specimen

- description: Th2Se5 / Pbcn (60)
  category_description: Th2Se5 / Pbcn (60)

## 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: 2e69cc1c-29a0-4f37-9fe4-7a4a2262d4eb
  filename: band_structure.png
  content_type: image/png
  size: 92378
  md5: 2d457c277126186aebbc24fd471f3b67
- id: b8c8e9aa-2b5f-4cfa-89c2-f5bc192a6040
  filename: projected_dos.png
  content_type: image/png
  size: 34591
  md5: a059645158f3e37f241e2dbd15430b68
- id: 34dccbad-dd56-48cb-96af-d61aa6de2dfd
  filename: thermal_properties.png
  content_type: image/png
  size: 25054
  md5: 64717c1f6fe5aeada3c49075f3d9ab6f
- id: d4ea2ae0-aa6a-4f98-b445-a56664506a63
  filename: total_dos.png
  content_type: image/png
  size: 23345
  md5: c4812fa758e0f0a0d21e3fee80f08e75
- id: aad63a4c-93a4-4a0d-92aa-18c2256fc17a
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 26240
  md5: 93e0df2029c29410e850ac2f2cca8ab4
- id: 27668e65-3c12-415e-ab88-eea8b74c2f46
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 964
  md5: 34f8d5aeef1415c385f28cc67dcb4a4f

## Thumbnail

fileset_id: 2e69cc1c-29a0-4f37-9fe4-7a4a2262d4eb
filename: band_structure.png