# Ab-initio phonon calculation for Zr3Tl2OF12 / R-3m (166) / materials id 17315

https://mdr.nims.go.jp/datasets/9d40f179-f425-4860-9a7b-8baa39c7c570

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/de5ac142-8715-47d5-bf0f-93c3413b394b/download) ([Detail](https://mdr.nims.go.jp/filesets/de5ac142-8715-47d5-bf0f-93c3413b394b.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/6a06c6e7-37a4-4125-ade7-dd32d5becff0/download) ([Detail](https://mdr.nims.go.jp/filesets/6a06c6e7-37a4-4125-ade7-dd32d5becff0.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/f171928b-78fd-443a-a271-77d5542429c3/download) ([Detail](https://mdr.nims.go.jp/filesets/f171928b-78fd-443a-a271-77d5542429c3.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/c49af2e2-c2f2-4225-b23c-d829b8db8615/download) ([Detail](https://mdr.nims.go.jp/filesets/c49af2e2-c2f2-4225-b23c-d829b8db8615.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c6e2ec01-921f-424a-9430-8e78bb772a11/download) ([Detail](https://mdr.nims.go.jp/filesets/c6e2ec01-921f-424a-9430-8e78bb772a11.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fd57c4c5-23d0-4add-96d7-83334c238ae8/download) ([Detail](https://mdr.nims.go.jp/filesets/fd57c4c5-23d0-4add-96d7-83334c238ae8.md))

## Id

9d40f179-f425-4860-9a7b-8baa39c7c570

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-17315

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:25:55.533726Z

## Updated at

2023-05-14T09:40:59.247788Z

## Published at

2023-05-14T15:10:58.169220Z

## 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 Zr3Tl2OF12 / R-3m (166) / materials id 17315
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Zr3Tl2OF12 / R-3m (166)
    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: Zr3Tl2OF12
  schema: not_defined
- subject: R-3m (166)
  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-17315/
  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: Zr3Tl2OF12
  description: Zr3Tl2OF12
  identifier: mp-17315

## Chemical composition

- identifier: mp-17315
  description: Zr3Tl2OF12, Z=6

## Structure for specimen

- description: Zr3Tl2OF12 / R-3m (166)
  category_description: Zr3Tl2OF12 / R-3m (166)

## 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: de5ac142-8715-47d5-bf0f-93c3413b394b
  filename: band_structure.png
  content_type: image/png
  size: 72088
  md5: 6c9f518f59728c88befd45b393611e3f
- id: 6a06c6e7-37a4-4125-ade7-dd32d5becff0
  filename: projected_dos.png
  content_type: image/png
  size: 42348
  md5: aaf262b476a554e8af1c1b2e92bc9a17
- id: f171928b-78fd-443a-a271-77d5542429c3
  filename: thermal_properties.png
  content_type: image/png
  size: 27758
  md5: 0163df7b7f9aa8ce8287cdc0e577caf6
- id: c49af2e2-c2f2-4225-b23c-d829b8db8615
  filename: total_dos.png
  content_type: image/png
  size: 27699
  md5: adf61d7cc7be2148f27f8d38b093cfea
- id: c6e2ec01-921f-424a-9430-8e78bb772a11
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 27080
  md5: ec6a8547876f8e89f66391adedfde9e5
- id: fd57c4c5-23d0-4add-96d7-83334c238ae8
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1516
  md5: 6772bfff982f01a96ba2b830e42b92da

## Thumbnail

fileset_id: de5ac142-8715-47d5-bf0f-93c3413b394b
filename: band_structure.png