# Ab-initio phonon calculation for Lu2Si2O7 / P4_12_12 (92) / materials id 18385

https://mdr.nims.go.jp/datasets/b7666704-5dfb-4db4-9db5-fcb8344fef49

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/62ed0e4c-367e-4893-a022-8a3d72369016/download) ([Detail](https://mdr.nims.go.jp/filesets/62ed0e4c-367e-4893-a022-8a3d72369016.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/34588b1d-fef6-484e-be0b-6bda95181539/download) ([Detail](https://mdr.nims.go.jp/filesets/34588b1d-fef6-484e-be0b-6bda95181539.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/77640875-8ded-4243-9309-ca513b95d868/download) ([Detail](https://mdr.nims.go.jp/filesets/77640875-8ded-4243-9309-ca513b95d868.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/f0c5287a-73a4-402e-aec1-0e6f678dd914/download) ([Detail](https://mdr.nims.go.jp/filesets/f0c5287a-73a4-402e-aec1-0e6f678dd914.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6cfd58e1-5ab3-4087-ac75-26bd121d1b12/download) ([Detail](https://mdr.nims.go.jp/filesets/6cfd58e1-5ab3-4087-ac75-26bd121d1b12.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bc809226-1877-4548-98cb-a6eab878be38/download) ([Detail](https://mdr.nims.go.jp/filesets/bc809226-1877-4548-98cb-a6eab878be38.md))

## Id

b7666704-5dfb-4db4-9db5-fcb8344fef49

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-18385

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:31:43.074253Z

## Updated at

2023-05-14T09:41:14.821680Z

## Published at

2023-05-14T15:11:51.816291Z

## 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 Lu2Si2O7 / P4_12_12 (92) / materials id
    18385
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Lu2Si2O7 / P4_12_12 (92)
    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: Lu2Si2O7
  schema: not_defined
- subject: P4_12_12 (92)
  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-18385/
  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: Lu2Si2O7
  description: Lu2Si2O7
  identifier: mp-18385

## Chemical composition

- identifier: mp-18385
  description: Lu2Si2O7, Z=4

## Structure for specimen

- description: Lu2Si2O7 / P4_12_12 (92)
  category_description: Lu2Si2O7 / P4_12_12 (92)

## 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: 62ed0e4c-367e-4893-a022-8a3d72369016
  filename: band_structure.png
  content_type: image/png
  size: 79101
  md5: c8499351b11ab45e02392af834bc7013
- id: 34588b1d-fef6-484e-be0b-6bda95181539
  filename: projected_dos.png
  content_type: image/png
  size: 60313
  md5: 041f06968538b36588addc479fb2fa52
- id: 77640875-8ded-4243-9309-ca513b95d868
  filename: thermal_properties.png
  content_type: image/png
  size: 29635
  md5: b7e93a9f9719f27329d99941d338d243
- id: f0c5287a-73a4-402e-aec1-0e6f678dd914
  filename: total_dos.png
  content_type: image/png
  size: 28891
  md5: add34ab8c58e8a844d7a5a0c5c80a945
- id: 6cfd58e1-5ab3-4087-ac75-26bd121d1b12
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 17044
  md5: 4ae0500f6b26b1703b4838b6f4756a36
- id: bc809226-1877-4548-98cb-a6eab878be38
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1092
  md5: 5272c82eda8a139943db8fc06ed6568a

## Thumbnail

fileset_id: 62ed0e4c-367e-4893-a022-8a3d72369016
filename: band_structure.png