# Ab-initio phonon calculation for Mo6PbI14 / Pn-3 (201) / materials id 569225

https://mdr.nims.go.jp/datasets/ec3f72f0-18f0-45c2-b315-6cf87fa7e637

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/cd0f18cc-0572-41e2-86d1-d21853cbe6bf/download) ([Detail](https://mdr.nims.go.jp/filesets/cd0f18cc-0572-41e2-86d1-d21853cbe6bf.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/f39b55de-6988-4cc2-85b8-e9a794b719f8/download) ([Detail](https://mdr.nims.go.jp/filesets/f39b55de-6988-4cc2-85b8-e9a794b719f8.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/97c79a6b-ceb2-4dcb-94fe-5756302395bc/download) ([Detail](https://mdr.nims.go.jp/filesets/97c79a6b-ceb2-4dcb-94fe-5756302395bc.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/405172b9-e6c3-47c0-adfe-96e21f258add/download) ([Detail](https://mdr.nims.go.jp/filesets/405172b9-e6c3-47c0-adfe-96e21f258add.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/84c96eb3-4d50-4fb1-8b81-7c4768a4d3db/download) ([Detail](https://mdr.nims.go.jp/filesets/84c96eb3-4d50-4fb1-8b81-7c4768a4d3db.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4fd0d8b4-b8d3-4724-a4bc-631ed15e4998/download) ([Detail](https://mdr.nims.go.jp/filesets/4fd0d8b4-b8d3-4724-a4bc-631ed15e4998.md))

## Id

ec3f72f0-18f0-45c2-b315-6cf87fa7e637

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-569225

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:30:42.438118Z

## Updated at

2023-05-14T09:51:05.810875Z

## Published at

2023-05-14T15:12:18.077687Z

## 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 Mo6PbI14 / Pn-3 (201) / materials id 569225
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Mo6PbI14 / Pn-3 (201)
    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: Mo6PbI14
  schema: not_defined
- subject: Pn-3 (201)
  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-569225/
  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: Mo6PbI14
  description: Mo6PbI14
  identifier: mp-569225

## Chemical composition

- identifier: mp-569225
  description: Mo6PbI14, Z=4

## Structure for specimen

- description: Mo6PbI14 / Pn-3 (201)
  category_description: Mo6PbI14 / Pn-3 (201)

## 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: cd0f18cc-0572-41e2-86d1-d21853cbe6bf
  filename: band_structure.png
  content_type: image/png
  size: 29969
  md5: 9f6ac0c3456950503173d4d55f7eb8fe
- id: f39b55de-6988-4cc2-85b8-e9a794b719f8
  filename: projected_dos.png
  content_type: image/png
  size: 27322
  md5: 30f37221e744764b865d6588fd6b29ff
- id: 97c79a6b-ceb2-4dcb-94fe-5756302395bc
  filename: thermal_properties.png
  content_type: image/png
  size: 26666
  md5: a17a67dccdb19bf80bb39a66f5407cee
- id: 405172b9-e6c3-47c0-adfe-96e21f258add
  filename: total_dos.png
  content_type: image/png
  size: 20436
  md5: f61b074592ee63f7d86cf4ae9e67228c
- id: 84c96eb3-4d50-4fb1-8b81-7c4768a4d3db
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 17588
  md5: 9449da20904a9b272a952998698df575
- id: 4fd0d8b4-b8d3-4724-a4bc-631ed15e4998
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1244
  md5: 944619e8c03a6d6b1694cd3f093d08d8

## Thumbnail

fileset_id: cd0f18cc-0572-41e2-86d1-d21853cbe6bf
filename: band_structure.png