# Ab-initio phonon calculation for KLa(PSe3)2 / P2_1/c (14) / materials id 571662

https://mdr.nims.go.jp/datasets/2f9488ff-3ab2-4e86-aab0-4867924e4be6

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/3ef9f110-ac9f-40a8-a667-13b4adb85f36/download) ([Detail](https://mdr.nims.go.jp/filesets/3ef9f110-ac9f-40a8-a667-13b4adb85f36.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/02c8353d-5d2a-42e8-85d3-b9b01dfd8c2a/download) ([Detail](https://mdr.nims.go.jp/filesets/02c8353d-5d2a-42e8-85d3-b9b01dfd8c2a.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/e8e01cf7-38d5-418c-8255-eccaf34e4687/download) ([Detail](https://mdr.nims.go.jp/filesets/e8e01cf7-38d5-418c-8255-eccaf34e4687.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/6c49dabd-d0bc-447e-98db-7b7fd6d9b886/download) ([Detail](https://mdr.nims.go.jp/filesets/6c49dabd-d0bc-447e-98db-7b7fd6d9b886.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/789b3f6b-934d-4dbb-9def-1b57166f7261/download) ([Detail](https://mdr.nims.go.jp/filesets/789b3f6b-934d-4dbb-9def-1b57166f7261.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cf1caa2b-de37-43ff-a685-3ad6ee8bbaf0/download) ([Detail](https://mdr.nims.go.jp/filesets/cf1caa2b-de37-43ff-a685-3ad6ee8bbaf0.md))

## Id

2f9488ff-3ab2-4e86-aab0-4867924e4be6

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-571662

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:38:42.779963Z

## Updated at

2023-05-14T09:57:58.848039Z

## Published at

2023-05-14T15:13:24.743728Z

## 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 KLa(PSe3)2 / P2_1/c (14) / materials id
    571662
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for KLa(PSe3)2 / P2_1/c (14)
    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: KLa(PSe3)2
  schema: not_defined
- subject: P2_1/c (14)
  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-571662/
  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: KLa(PSe3)2
  description: KLa(PSe3)2
  identifier: mp-571662

## Chemical composition

- identifier: mp-571662
  description: KLa(PSe3)2, Z=4

## Structure for specimen

- description: KLa(PSe3)2 / P2_1/c (14)
  category_description: KLa(PSe3)2 / P2_1/c (14)

## 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: 3ef9f110-ac9f-40a8-a667-13b4adb85f36
  filename: band_structure.png
  content_type: image/png
  size: 44283
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- id: 02c8353d-5d2a-42e8-85d3-b9b01dfd8c2a
  filename: projected_dos.png
  content_type: image/png
  size: 35712
  md5: d85319ba889408993b14865b4079d329
- id: e8e01cf7-38d5-418c-8255-eccaf34e4687
  filename: thermal_properties.png
  content_type: image/png
  size: 26865
  md5: ad9d4d823ef19864a1b93e5352e4e7c9
- id: 6c49dabd-d0bc-447e-98db-7b7fd6d9b886
  filename: total_dos.png
  content_type: image/png
  size: 23468
  md5: b290acad23869f3f7bd55b40e8ea7631
- id: 789b3f6b-934d-4dbb-9def-1b57166f7261
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 47044
  md5: 492fca5b3440bddb626733ec45404124
- id: cf1caa2b-de37-43ff-a685-3ad6ee8bbaf0
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1168
  md5: 8152b5466fd1846ff4189173136b7e4b

## Thumbnail

fileset_id: 3ef9f110-ac9f-40a8-a667-13b4adb85f36
filename: band_structure.png