# Ab-initio phonon calculation for CsEr(NbBr3)6 / P-31c (163) / materials id 569903

https://mdr.nims.go.jp/datasets/02206d58-4e48-4f62-a7d6-e832ec4afd35

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/9deafd0b-34d6-48b2-a0ed-35f758cc39f7/download) ([Detail](https://mdr.nims.go.jp/filesets/9deafd0b-34d6-48b2-a0ed-35f758cc39f7.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/c2f0a19c-a44a-44cf-881c-6d5598707c01/download) ([Detail](https://mdr.nims.go.jp/filesets/c2f0a19c-a44a-44cf-881c-6d5598707c01.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/95b65a5b-22c1-497a-9598-af6bf39ba717/download) ([Detail](https://mdr.nims.go.jp/filesets/95b65a5b-22c1-497a-9598-af6bf39ba717.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/25b4b77f-38ec-492f-aff3-f55082fbb9f7/download) ([Detail](https://mdr.nims.go.jp/filesets/25b4b77f-38ec-492f-aff3-f55082fbb9f7.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b6144b42-e941-4802-a872-45fb0eb19bf9/download) ([Detail](https://mdr.nims.go.jp/filesets/b6144b42-e941-4802-a872-45fb0eb19bf9.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/546de462-46c3-4a4f-a696-c62f0c1d3fc6/download) ([Detail](https://mdr.nims.go.jp/filesets/546de462-46c3-4a4f-a696-c62f0c1d3fc6.md))

## Id

02206d58-4e48-4f62-a7d6-e832ec4afd35

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-569903

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:32:10.415395Z

## Updated at

2023-05-14T09:53:16.544491Z

## Published at

2023-05-14T15:12:28.434920Z

## 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 CsEr(NbBr3)6 / P-31c (163) / materials id
    569903
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for CsEr(NbBr3)6 / P-31c (163)
    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: CsEr(NbBr3)6
  schema: not_defined
- subject: P-31c (163)
  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-569903/
  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: CsEr(NbBr3)6
  description: CsEr(NbBr3)6
  identifier: mp-569903

## Chemical composition

- identifier: mp-569903
  description: CsEr(NbBr3)6, Z=2

## Structure for specimen

- description: CsEr(NbBr3)6 / P-31c (163)
  category_description: CsEr(NbBr3)6 / P-31c (163)

## 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: 9deafd0b-34d6-48b2-a0ed-35f758cc39f7
  filename: band_structure.png
  content_type: image/png
  size: 57133
  md5: 76278c10c03a35480da562ba0dda2406
- id: c2f0a19c-a44a-44cf-881c-6d5598707c01
  filename: projected_dos.png
  content_type: image/png
  size: 46420
  md5: 4da90ed196157ae1859fa605f0654602
- id: 95b65a5b-22c1-497a-9598-af6bf39ba717
  filename: thermal_properties.png
  content_type: image/png
  size: 26856
  md5: 4757f511508ebbbe99dca3ff3a76a0ac
- id: 25b4b77f-38ec-492f-aff3-f55082fbb9f7
  filename: total_dos.png
  content_type: image/png
  size: 27157
  md5: 22854f124ad9c1417ea0b7ed14f8c52e
- id: b6144b42-e941-4802-a872-45fb0eb19bf9
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 15288
  md5: f5f70a48c3fa9ed0828746a8d94e0f9e
- id: 546de462-46c3-4a4f-a696-c62f0c1d3fc6
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1172
  md5: 34e943bd94176711f5aa37aea28d2284

## Thumbnail

fileset_id: 9deafd0b-34d6-48b2-a0ed-35f758cc39f7
filename: band_structure.png