# Ab-initio phonon calculation for CaLu2O4 / Pnma (62) / materials id 504539

https://mdr.nims.go.jp/datasets/4090e5a3-cc37-45a7-8e27-cefafbb63306

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/53338281-5d42-444b-a978-80f3f1729ea2/download) ([Detail](https://mdr.nims.go.jp/filesets/53338281-5d42-444b-a978-80f3f1729ea2.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/cd22e863-eea5-433c-af03-2eb4e59ee12f/download) ([Detail](https://mdr.nims.go.jp/filesets/cd22e863-eea5-433c-af03-2eb4e59ee12f.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/45f00606-30f6-4c5c-985a-0cd7982cd433/download) ([Detail](https://mdr.nims.go.jp/filesets/45f00606-30f6-4c5c-985a-0cd7982cd433.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/ff8a6398-1b58-43d5-923d-cf7f620e002d/download) ([Detail](https://mdr.nims.go.jp/filesets/ff8a6398-1b58-43d5-923d-cf7f620e002d.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ba60f8f3-f9cd-485c-85b2-cce81e158f0b/download) ([Detail](https://mdr.nims.go.jp/filesets/ba60f8f3-f9cd-485c-85b2-cce81e158f0b.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/39b602c1-5040-4434-85ac-125ae00ae984/download) ([Detail](https://mdr.nims.go.jp/filesets/39b602c1-5040-4434-85ac-125ae00ae984.md))

## Id

4090e5a3-cc37-45a7-8e27-cefafbb63306

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-504539

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:32:27.155055Z

## Updated at

2023-05-14T09:46:03.019044Z

## Published at

2023-05-14T14:39:51.007948Z

## 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 CaLu2O4 / Pnma (62) / materials id 504539
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for CaLu2O4 / Pnma (62)
    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: CaLu2O4
  schema: not_defined
- subject: Pnma (62)
  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-504539/
  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: CaLu2O4
  description: CaLu2O4
  identifier: mp-504539

## Chemical composition

- identifier: mp-504539
  description: CaLu2O4, Z=4

## Structure for specimen

- description: CaLu2O4 / Pnma (62)
  category_description: CaLu2O4 / Pnma (62)

## 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: 53338281-5d42-444b-a978-80f3f1729ea2
  filename: band_structure.png
  content_type: image/png
  size: 120512
  md5: ad7a142166192354975fd7a444b96015
- id: cd22e863-eea5-433c-af03-2eb4e59ee12f
  filename: projected_dos.png
  content_type: image/png
  size: 51256
  md5: 6667fbb6d88dc7c2ff89108ebce960a4
- id: 45f00606-30f6-4c5c-985a-0cd7982cd433
  filename: thermal_properties.png
  content_type: image/png
  size: 27585
  md5: e06c52ed0a7a267560bd9979ef045112
- id: ff8a6398-1b58-43d5-923d-cf7f620e002d
  filename: total_dos.png
  content_type: image/png
  size: 29349
  md5: b19f80015775e44a4eacbf84baafa123
- id: ba60f8f3-f9cd-485c-85b2-cce81e158f0b
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 23456
  md5: 0bd01a9a8415d4e02d278376f4b8ce8d
- id: 39b602c1-5040-4434-85ac-125ae00ae984
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1004
  md5: 3257918ce3f9312aea14f12367e33ab3

## Thumbnail

fileset_id: 53338281-5d42-444b-a978-80f3f1729ea2
filename: band_structure.png