# Ab-initio phonon calculation for Cu3PS4 / Pmn2_1 (31) / materials id 3934

https://mdr.nims.go.jp/datasets/59191e30-e954-4ae5-a334-c5279c2ad3e9

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/f5a0d5f6-685e-4b0f-8e9a-be77cd47628c/download) ([Detail](https://mdr.nims.go.jp/filesets/f5a0d5f6-685e-4b0f-8e9a-be77cd47628c.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/206156c5-efae-4a64-a5de-cc76fd5669ee/download) ([Detail](https://mdr.nims.go.jp/filesets/206156c5-efae-4a64-a5de-cc76fd5669ee.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/17b704d7-4281-4581-b064-74767211f230/download) ([Detail](https://mdr.nims.go.jp/filesets/17b704d7-4281-4581-b064-74767211f230.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/8323dbad-48f3-43c5-b5ae-500a60a24697/download) ([Detail](https://mdr.nims.go.jp/filesets/8323dbad-48f3-43c5-b5ae-500a60a24697.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3df04dc3-8175-4780-95a3-78920ae1a77a/download) ([Detail](https://mdr.nims.go.jp/filesets/3df04dc3-8175-4780-95a3-78920ae1a77a.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2d4df6a2-6972-4408-bbd9-ea9ccb9511e7/download) ([Detail](https://mdr.nims.go.jp/filesets/2d4df6a2-6972-4408-bbd9-ea9ccb9511e7.md))

## Id

59191e30-e954-4ae5-a334-c5279c2ad3e9

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-3934

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:25:50.840768Z

## Updated at

2023-05-14T09:48:53.890936Z

## Published at

2023-05-14T14:38:42.224669Z

## 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 Cu3PS4 / Pmn2_1 (31) / materials id 3934
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Cu3PS4 / Pmn2_1 (31)
    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: Cu3PS4
  schema: not_defined
- subject: Pmn2_1 (31)
  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-3934/
  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: Cu3PS4
  description: Cu3PS4
  identifier: mp-3934

## Chemical composition

- identifier: mp-3934
  description: Cu3PS4, Z=2

## Structure for specimen

- description: Cu3PS4 / Pmn2_1 (31)
  category_description: Cu3PS4 / Pmn2_1 (31)

## 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: f5a0d5f6-685e-4b0f-8e9a-be77cd47628c
  filename: band_structure.png
  content_type: image/png
  size: 70301
  md5: d17e41b984c41aa0968b96a3a3634e3b
- id: 206156c5-efae-4a64-a5de-cc76fd5669ee
  filename: projected_dos.png
  content_type: image/png
  size: 51266
  md5: 1b6dfc1a8f1340ddbb1da6a1949883e0
- id: 17b704d7-4281-4581-b064-74767211f230
  filename: thermal_properties.png
  content_type: image/png
  size: 27710
  md5: a124598e518df1de02f91a1a3cb98c51
- id: 8323dbad-48f3-43c5-b5ae-500a60a24697
  filename: total_dos.png
  content_type: image/png
  size: 24762
  md5: 38dea4f57835158265f03d94349ed183
- id: 3df04dc3-8175-4780-95a3-78920ae1a77a
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 31424
  md5: 419f44b34c0ead777993cf75e23176ce
- id: 2d4df6a2-6972-4408-bbd9-ea9ccb9511e7
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 920
  md5: 3f0e33e614e36819f3d8098a8799a87f

## Thumbnail

fileset_id: f5a0d5f6-685e-4b0f-8e9a-be77cd47628c
filename: band_structure.png