# Ab-initio phonon calculation for Cs5Ti6AgSe27 / P31c (159) / materials id 16000

https://mdr.nims.go.jp/datasets/24d522e2-ec81-4f2a-b36a-ece6c9aff3f8

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/973db022-be53-48e2-88a9-b35d03f96ec6/download) ([Detail](https://mdr.nims.go.jp/filesets/973db022-be53-48e2-88a9-b35d03f96ec6.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/9412b1b0-a086-4f2b-86c7-3acea38400eb/download) ([Detail](https://mdr.nims.go.jp/filesets/9412b1b0-a086-4f2b-86c7-3acea38400eb.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/d9dc7ed4-9736-4c35-aee5-db4a2de1e670/download) ([Detail](https://mdr.nims.go.jp/filesets/d9dc7ed4-9736-4c35-aee5-db4a2de1e670.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/5e1dfc4e-4dcd-4986-bf1d-48a9195828c2/download) ([Detail](https://mdr.nims.go.jp/filesets/5e1dfc4e-4dcd-4986-bf1d-48a9195828c2.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dee702e2-eee0-40b7-a761-c4c6d8ef803c/download) ([Detail](https://mdr.nims.go.jp/filesets/dee702e2-eee0-40b7-a761-c4c6d8ef803c.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a5d78e3a-f334-48c0-bbf6-5a509794423d/download) ([Detail](https://mdr.nims.go.jp/filesets/a5d78e3a-f334-48c0-bbf6-5a509794423d.md))

## Id

24d522e2-ec81-4f2a-b36a-ece6c9aff3f8

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-16000

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:21:20.205991Z

## Updated at

2023-05-14T09:41:38.252529Z

## Published at

2023-05-14T15:09:55.688553Z

## 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 Cs5Ti6AgSe27 / P31c (159) / materials id
    16000
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Cs5Ti6AgSe27 / P31c (159)
    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: Cs5Ti6AgSe27
  schema: not_defined
- subject: P31c (159)
  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-16000/
  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: Cs5Ti6AgSe27
  description: Cs5Ti6AgSe27
  identifier: mp-16000

## Chemical composition

- identifier: mp-16000
  description: Cs5Ti6AgSe27, Z=2

## Structure for specimen

- description: Cs5Ti6AgSe27 / P31c (159)
  category_description: Cs5Ti6AgSe27 / P31c (159)

## 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

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  filename: band_structure.png
  content_type: image/png
  size: 54150
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- id: 9412b1b0-a086-4f2b-86c7-3acea38400eb
  filename: projected_dos.png
  content_type: image/png
  size: 27517
  md5: c3a1b97f7d903829d5d68adb8fa1a75f
- id: d9dc7ed4-9736-4c35-aee5-db4a2de1e670
  filename: thermal_properties.png
  content_type: image/png
  size: 27285
  md5: d28fbe032420d6f96fc255bceff404d1
- id: 5e1dfc4e-4dcd-4986-bf1d-48a9195828c2
  filename: total_dos.png
  content_type: image/png
  size: 25694
  md5: be2e33e006ead5c8ecb7716ee21bf33a
- id: dee702e2-eee0-40b7-a761-c4c6d8ef803c
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 61448
  md5: 9587fe845d3c9601bd1252756e2ddc5f
- id: a5d78e3a-f334-48c0-bbf6-5a509794423d
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1432
  md5: 81ea8c4811097b44876d6c9b79aa26b7

## Thumbnail

fileset_id: 973db022-be53-48e2-88a9-b35d03f96ec6
filename: band_structure.png