# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ba32d8b3-efff-484c-bb26-be09e3e8bb63/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 RbNaTiO3 / C2/c (15) / materials id 556185](https://mdr.nims.go.jp/datasets/d220cc6e-a7a9-491c-badb-a628ac7971a1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Rb Na Ti O   1.0     5.8801959500000001    0.0000000000000000   -0.0003391400000000     0.0000000000000000   11.0185297299999991    0.0000000000000000    -0.2586401100000000    0.0000000000000000    5.5271339499999996 Rb Na Ti O   4   4   4  12Direct   0.5000000000000000  0.7660765899999999  0.7500000000000000   0.0000000000000000  0.7339234100000001  0.2500000000000000   0.0000000000000000  0.2660765900000000  0.7500000000000000   0.5000000000000000  0.2339234100000000  0.2500000000000000   0.0000000000000000  0.5759480800000000  0.7500000000000000   0.5000000000000000  0.9240519200000000  0.2500000000000000   0.5000000000000000  0.0759480800000000  0.7500000000000000   0.0000000000000000  0.4240519200000000  0.2500000000000000   0.5000000000000000  0.5516204099999999  0.2500000000000000   0.0000000000000000  0.9483795900000001  0.7500000000000000   0.0000000000000000  0.0516204100000000  0.2500000000000000   0.5000000000000000  0.4483795900000000  0.7500000000000000   0.7144613200000001  0.5089226200000000  0.9984448600000000   0.2855386800000000  0.5089226200000000  0.5015551400000000   0.5000000000000000  0.7116685400000000  0.2500000000000000   0.7855386799999999  0.9910773800000000  0.0015551400000000   0.2144613200000000  0.9910773800000000  0.4984448600000000   0.0000000000000000  0.7883314600000000  0.7500000000000000   0.2144613200000000  0.0089226200000000  0.9984448600000000   0.7855386799999999  0.0089226200000000  0.5015551400000000   0.0000000000000000  0.2116685400000000  0.2500000000000000   0.2855386800000000  0.4910773800000000  0.0015551400000000   0.7144613200000001  0.4910773800000000  0.4984448600000000   0.5000000000000000  0.2883314600000000  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