# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d83722fb-295a-4a32-b929-539cd885bd25/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 RbNa3Li12Ti4O16 / I4/m (87) / materials id 774749](https://mdr.nims.go.jp/datasets/63175e89-3859-4823-856e-cee68045d14a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  12</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  48</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </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>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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/POSCAR-unitcell Rb Na Li Ti O   1.0    11.1914310500000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.1914310500000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.4955635500000000 Rb Na Li Ti O   2   6  24   8  32Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0820739900000000  0.2789655600000000  0.0000000000000000   0.0954774400000000  0.7706213300000000  0.7534961099999999   0.0954774400000000  0.7706213300000000  0.2465038900000000   0.2210344400000000  0.5820739900000000  0.5000000000000000   0.7293786700000000  0.5954774400000000  0.2534961100000000   0.7293786700000000  0.5954774400000000  0.7465038900000001   0.2706213300000000  0.4045225600000000  0.2534961100000000   0.2706213300000000  0.4045225600000000  0.7465038900000001   0.7789655600000001  0.4179260100000000  0.5000000000000000   0.9045225600000000  0.2293786700000000  0.2465038900000000   0.9045225600000000  0.2293786700000000  0.7534961099999999   0.9179260100000000  0.7210344399999999  0.0000000000000000   0.5820739900000000  0.7789655600000001  0.5000000000000000   0.5954774400000000  0.2706213300000000  0.2534961100000000   0.5954774400000000  0.2706213300000000  0.7465038900000001   0.7210344399999999  0.0820739900000000  0.0000000000000000   0.2293786700000000  0.0954774400000000  0.7534961099999999   0.2293786700000000  0.0954774400000000  0.2465038900000000   0.7706213300000000  0.9045225600000000  0.7534961099999999   0.7706213300000000  0.9045225600000000  0.2465038900000000   0.2789655600000000  0.9179260100000000  0.0000000000000000   0.4045225600000000  0.7293786700000000  0.7465038900000001   0.4045225600000000  0.7293786700000000  0.2534961100000000   0.4179260100000000  0.2210344400000000  0.5000000000000000   0.9187277400000000  0.7224550500000000  0.5000000000000000   0.2224550500000000  0.5812722600000000  0.0000000000000000   0.7775449500000000  0.4187277400000000  0.0000000000000000   0.0812722600000000  0.2775449500000000  0.5000000000000000   0.4187277400000000  0.2224550500000000  0.0000000000000000   0.7224550500000000  0.0812722600000000  0.5000000000000000   0.2775449500000000  0.9187277400000000  0.5000000000000000   0.5812722600000000  0.7775449500000000  0.0000000000000000   0.8226031800000000  0.5910326500000000  0.5000000000000000   0.9136540500000000  0.8122655000000000  0.7333429499999999   0.9136540500000000  0.8122655000000000  0.2666570500000000   0.0718385100000000  0.6683529900000000  0.5000000000000000   0.0910326500000000  0.6773968200000000  0.0000000000000000   0.1683529900000000  0.4281614900000000  0.0000000000000000   0.6877345000000000  0.4136540500000000  0.2333429500000000   0.6877345000000000  0.4136540500000000  0.7666570500000001   0.3122655000000000  0.5863459500000000  0.7666570500000001   0.3122655000000000  0.5863459500000000  0.2333429500000000   0.8316470100000000  0.5718385100000001  0.0000000000000000   0.9089673500000000  0.3226031800000000  0.0000000000000000   0.9281614900000000  0.3316470100000000  0.5000000000000000   0.0863459500000000  0.1877345000000000  0.7333429499999999   0.0863459500000000  0.1877345000000000  0.2666570500000000   0.1773968200000000  0.4089673500000000  0.5000000000000000   0.3226031800000000  0.0910326500000000  0.0000000000000000   0.4136540500000000  0.3122655000000000  0.2333429500000000   0.4136540500000000  0.3122655000000000  0.7666570500000001   0.5718385100000001  0.1683529900000000  0.0000000000000000   0.5910326500000000  0.1773968200000000  0.5000000000000000   0.6683529900000000  0.9281614900000000  0.5000000000000000   0.1877345000000000  0.9136540500000000  0.7333429499999999   0.1877345000000000  0.9136540500000000  0.2666570500000000   0.8122655000000000  0.0863459500000000  0.2666570500000000   0.8122655000000000  0.0863459500000000  0.7333429499999999   0.3316470100000000  0.0718385100000000  0.5000000000000000   0.4089673500000000  0.8226031800000000  0.5000000000000000   0.4281614900000000  0.8316470100000000  0.0000000000000000   0.5863459500000000  0.6877345000000000  0.2333429500000000   0.5863459500000000  0.6877345000000000  0.7666570500000001   0.6773968200000000  0.9089673500000000  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     2     2     3 0.000 0.000 0.000