# Ab-initio phonon calculation for Li6Ti2O7 / C2 (5) / materials id 770456

https://mdr.nims.go.jp/datasets/4f3c1e39-1a11-4afd-ab21-5f6c48d78be7

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/85e6719e-79bb-43f0-a0d9-e69f0d25fba0/download) ([Detail](https://mdr.nims.go.jp/filesets/85e6719e-79bb-43f0-a0d9-e69f0d25fba0.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/14b1f377-c858-40f0-99c7-4c8fbb66c824/download) ([Detail](https://mdr.nims.go.jp/filesets/14b1f377-c858-40f0-99c7-4c8fbb66c824.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/b10c5327-6bbc-484c-ac80-bc4817db4ada/download) ([Detail](https://mdr.nims.go.jp/filesets/b10c5327-6bbc-484c-ac80-bc4817db4ada.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/13199b60-78c0-423c-9904-20610b2bc597/download) ([Detail](https://mdr.nims.go.jp/filesets/13199b60-78c0-423c-9904-20610b2bc597.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d2a02d03-6ca5-488b-b880-992d46d3b2a3/download) ([Detail](https://mdr.nims.go.jp/filesets/d2a02d03-6ca5-488b-b880-992d46d3b2a3.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bdc3bea3-5c97-4522-9f30-40fd6f83796e/download) ([Detail](https://mdr.nims.go.jp/filesets/bdc3bea3-5c97-4522-9f30-40fd6f83796e.md))

## Id

4f3c1e39-1a11-4afd-ab21-5f6c48d78be7

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-770456

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:40:49.638963Z

## Updated at

2023-05-14T10:02:11.643371Z

## Published at

2023-05-14T14:53:27.270738Z

## 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 Li6Ti2O7 / C2 (5) / materials id 770456
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Li6Ti2O7 / C2 (5)
    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: Li6Ti2O7
  schema: not_defined
- subject: C2 (5)
  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-770456/
  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: Li6Ti2O7
  description: Li6Ti2O7
  identifier: mp-770456

## Chemical composition

- identifier: mp-770456
  description: Li6Ti2O7, Z=2

## Structure for specimen

- description: Li6Ti2O7 / C2 (5)
  category_description: Li6Ti2O7 / C2 (5)

## 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: 85e6719e-79bb-43f0-a0d9-e69f0d25fba0
  filename: band_structure.png
  content_type: image/png
  size: 107503
  md5: 22d2b0445c693af87260de6f1410da8d
- id: 14b1f377-c858-40f0-99c7-4c8fbb66c824
  filename: projected_dos.png
  content_type: image/png
  size: 58388
  md5: dd266737ac9f3df77fccca974bbfb733
- id: b10c5327-6bbc-484c-ac80-bc4817db4ada
  filename: thermal_properties.png
  content_type: image/png
  size: 27917
  md5: d85b56f2dbb26961d7bf2f85c1d0d981
- id: 13199b60-78c0-423c-9904-20610b2bc597
  filename: total_dos.png
  content_type: image/png
  size: 23063
  md5: 15213440a88e4708f6b52516c4e4bfee
- id: d2a02d03-6ca5-488b-b880-992d46d3b2a3
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 56708
  md5: '099326bce39fe45ca222ea693835f3ae'
- id: bdc3bea3-5c97-4522-9f30-40fd6f83796e
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1048
  md5: 4b19c3dee79314fa64541a58e10c3513

## Thumbnail

fileset_id: 85e6719e-79bb-43f0-a0d9-e69f0d25fba0
filename: band_structure.png