# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d32253d9-e7ee-4a6c-afa0-3b3ffdc095bb/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 NaLiLa2Ti4O12 / P4/mmm (123) / materials id 40286](https://mdr.nims.go.jp/datasets/79a145d9-0bf8-4e56-88cd-132f56cee29f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     5 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>   3</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   3</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  36</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell La Li Na O Ti   1.0     7.7509052499999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.7509052499999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.8629428400000001 La Li Na O Ti   2   1   1  12   4Direct   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.7285416100000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.7285416100000000  0.0000000000000000   0.7529097200000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.2714583900000000  0.0000000000000000   0.2714583900000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.7529097200000000  0.0000000000000000   0.2470902800000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.2470902800000000  0.0000000000000000   0.7609050100000000  0.7609050100000000  0.5000000000000000   0.7609050100000000  0.2390949900000000  0.5000000000000000   0.2390949900000000  0.7609050100000000  0.5000000000000000   0.2390949900000000  0.2390949900000000  0.5000000000000000   0.7514201200000000  0.7514201200000000  0.0000000000000000   0.7514201200000000  0.2485798800000000  0.0000000000000000   0.2485798800000000  0.7514201200000000  0.0000000000000000   0.2485798800000000  0.2485798800000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     3     3     5 0.000 0.000 0.000