# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4b441c20-7c7d-47fa-a559-be2860bd577a/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Y2Ti2O7 / Fd-3m (227) / materials id 5373](https://mdr.nims.go.jp/datasets/40e5658b-0145-4482-a280-41bba2b1bd4c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell O Ti Y   1.0    10.0561554500000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.0561554500000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.0561554500000003 O Ti Y  56  16  16Direct   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.0442883100000000  0.7500000000000000   0.0000000000000000  0.7942883100000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.0442883100000000   0.5442883100000000  0.7500000000000000  0.7500000000000000   0.9557116900000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.4557116900000000   0.7500000000000000  0.9557116900000000  0.7500000000000000   0.7942883100000000  0.0000000000000000  0.5000000000000000   0.2057116900000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.7057116900000000  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ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000