# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9b58bd9b-a8c0-445e-8bfc-a776f24adbd8/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 Na4TiO4 / Cmcm (63) / materials id 761683](https://mdr.nims.go.jp/datasets/c752110f-bfed-4be1-bc1b-0ef896dc2f03)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </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 = 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 Na Ti O   1.0     8.7873097399999995    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.6257811199999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.6674526299999997 Na Ti O  16   4  16Direct   0.6629067000000000  0.5000000000000000  0.5000000000000000   0.6629067000000000  0.5000000000000000  0.0000000000000000   0.8472599400000000  0.7112521500000000  0.2500000000000000   0.8472599400000000  0.2887478500000000  0.7500000000000000   0.1527400600000000  0.2887478500000000  0.7500000000000000   0.1527400600000000  0.7112521500000000  0.2500000000000000   0.3370933000000000  0.5000000000000000  0.0000000000000000   0.3370933000000000  0.5000000000000000  0.5000000000000000   0.1629067000000000  0.0000000000000000  0.5000000000000000   0.1629067000000000  0.0000000000000000  0.0000000000000000   0.3472599400000000  0.2112521500000000  0.2500000000000000   0.3472599400000000  0.7887478500000000  0.7500000000000000   0.6527400600000000  0.7887478500000000  0.7500000000000000   0.6527400600000000  0.2112521500000000  0.2500000000000000   0.8370933000000000  0.0000000000000000  0.0000000000000000   0.8370933000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.6706107400000000  0.7500000000000000   0.0000000000000000  0.3293892600000000  0.2500000000000000   0.5000000000000000  0.1706107400000000  0.7500000000000000   0.5000000000000000  0.8293892600000000  0.2500000000000000   0.8228511500000000  0.4406308000000000  0.2500000000000000   0.8228511500000000  0.5593692000000000  0.7500000000000000   0.0000000000000000  0.7936302000000000  0.9760798200000000   0.0000000000000000  0.2063698000000000  0.4760798200000000   0.0000000000000000  0.2063698000000000  0.0239201800000000   0.0000000000000000  0.7936302000000000  0.5239201800000000   0.1771488500000000  0.5593692000000000  0.7500000000000000   0.1771488500000000  0.4406308000000000  0.2500000000000000   0.3228511500000000  0.9406308000000000  0.2500000000000000   0.3228511500000000  0.0593692000000000  0.7500000000000000   0.5000000000000000  0.2936302000000000  0.9760798200000000   0.5000000000000000  0.7063698000000000  0.4760798200000000   0.5000000000000000  0.7063698000000000  0.0239201800000000   0.5000000000000000  0.2936302000000000  0.5239201800000000   0.6771488500000000  0.0593692000000000  0.7500000000000000   0.6771488500000000  0.9406308000000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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