# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7ae607c8-daf6-4caf-964e-857718a3ab4b/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 CsNaTiO3 / Cmcm (63) / materials id 560791](https://mdr.nims.go.jp/datasets/98101eca-4398-4f15-8627-16abc9ebe24f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  24</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  24</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  72</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 Cs Na Ti O   1.0     5.9864643700000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.1664773099999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.6084246999999996 Cs Na Ti O   4   4   4  12Direct   0.0000000000000000  0.2668710800000000  0.7500000000000000   0.5000000000000000  0.2331289200000000  0.2500000000000000   0.5000000000000000  0.7668710800000000  0.7500000000000000   0.0000000000000000  0.7331289200000000  0.2500000000000000   0.0000000000000000  0.4258168400000000  0.2500000000000000   0.5000000000000000  0.0741831600000000  0.7500000000000000   0.5000000000000000  0.9258168400000000  0.2500000000000000   0.0000000000000000  0.5741831600000000  0.7500000000000000   0.0000000000000000  0.0487595700000000  0.2500000000000000   0.5000000000000000  0.4512404300000000  0.7500000000000000   0.5000000000000000  0.5487595700000000  0.2500000000000000   0.0000000000000000  0.9512404300000000  0.7500000000000000   0.0000000000000000  0.2062514900000000  0.2500000000000000   0.2120331400000000  0.0000000000000000  0.0000000000000000   0.7879668600000000  0.0000000000000000  0.5000000000000000   0.2120331400000000  0.0000000000000000  0.5000000000000000   0.7879668600000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.2937485100000000  0.7500000000000000   0.5000000000000000  0.7062514900000000  0.2500000000000000   0.7120331400000000  0.5000000000000000  0.0000000000000000   0.2879668600000000  0.5000000000000000  0.5000000000000000   0.7120331400000000  0.5000000000000000  0.5000000000000000   0.2879668600000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.7937485100000000  0.7500000000000000vasp-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     3     2     4 0.000 0.000 0.000