# Ab-initio phonon calculation for Nd2Ta2Cl2O7 / C2/m (12) / materials id 559243

https://mdr.nims.go.jp/datasets/0cf73d6b-6813-4f56-b857-dcf02067ee00

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/b8c4e84a-a1bd-42aa-a30b-5fe0ab1535ba/download) ([Detail](https://mdr.nims.go.jp/filesets/b8c4e84a-a1bd-42aa-a30b-5fe0ab1535ba.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/8ec277a8-6d8a-4a0d-a54f-3514c7032056/download) ([Detail](https://mdr.nims.go.jp/filesets/8ec277a8-6d8a-4a0d-a54f-3514c7032056.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/8363fc5e-e5a6-4d6a-b0d5-92891ceaab01/download) ([Detail](https://mdr.nims.go.jp/filesets/8363fc5e-e5a6-4d6a-b0d5-92891ceaab01.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/30d1003a-d1bb-4103-a71f-8794263d9818/download) ([Detail](https://mdr.nims.go.jp/filesets/30d1003a-d1bb-4103-a71f-8794263d9818.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cb00435d-595e-4c06-bbb6-499ae6cd5379/download) ([Detail](https://mdr.nims.go.jp/filesets/cb00435d-595e-4c06-bbb6-499ae6cd5379.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/436526d1-dd07-472c-8058-36b28f6482f5/download) ([Detail](https://mdr.nims.go.jp/filesets/436526d1-dd07-472c-8058-36b28f6482f5.md))

## Id

0cf73d6b-6813-4f56-b857-dcf02067ee00

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-559243

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:13:24.758294Z

## Updated at

2023-05-14T09:58:32.121496Z

## Published at

2023-05-14T14:44:28.899445Z

## 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 Nd2Ta2Cl2O7 / C2/m (12) / materials id 559243
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Nd2Ta2Cl2O7 / C2/m (12)
    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: Nd2Ta2Cl2O7
  schema: not_defined
- subject: C2/m (12)
  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-559243/
  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: Nd2Ta2Cl2O7
  description: Nd2Ta2Cl2O7
  identifier: mp-559243

## Chemical composition

- identifier: mp-559243
  description: Nd2Ta2Cl2O7, Z=2

## Structure for specimen

- description: Nd2Ta2Cl2O7 / C2/m (12)
  category_description: Nd2Ta2Cl2O7 / C2/m (12)

## 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: b8c4e84a-a1bd-42aa-a30b-5fe0ab1535ba
  filename: band_structure.png
  content_type: image/png
  size: 99226
  md5: 7818a1fbb90c9ecb4a877b0fcfb45eac
- id: 8ec277a8-6d8a-4a0d-a54f-3514c7032056
  filename: projected_dos.png
  content_type: image/png
  size: 44218
  md5: 8706abdd413a2e79681930174996bb94
- id: 8363fc5e-e5a6-4d6a-b0d5-92891ceaab01
  filename: thermal_properties.png
  content_type: image/png
  size: 27070
  md5: 25e2b8d416912226f8b28d29aa0d0630
- id: 30d1003a-d1bb-4103-a71f-8794263d9818
  filename: total_dos.png
  content_type: image/png
  size: 23904
  md5: a80efb794bec4e3174586f28037122ca
- id: cb00435d-595e-4c06-bbb6-499ae6cd5379
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 26964
  md5: 2b5195fc5b9835a72e9b4ca7a908a5bf
- id: 436526d1-dd07-472c-8058-36b28f6482f5
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1016
  md5: 7e107f27d587328c1526bb5afad9e573

## Thumbnail

fileset_id: b8c4e84a-a1bd-42aa-a30b-5fe0ab1535ba
filename: band_structure.png