# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3cb80dc5-dc80-40ef-ae9e-a7f57d3f526c/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 RbCdCl3 / Pnma (62) / materials id 23390](https://mdr.nims.go.jp/datasets/c3495bd9-cfb4-4155-88d0-e49d2d74e5ec)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <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>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 356.636800     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 = 356.636800     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 Cl Rb Cd   1.0     8.9410783899999995    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.0166574900000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.9657448199999994 Cl Rb Cd  12   4   4Direct   0.4750171200000000  0.7500000000000000  0.9006898900000000   0.8297441500000000  0.7500000000000000  0.0042472600000000   0.6702558500000000  0.2500000000000000  0.5042472600000000   0.3297441500000000  0.7500000000000000  0.4957527400000000   0.2829726500000000  0.2500000000000000  0.7078383600000000   0.7170273500000000  0.7500000000000000  0.2921616400000000   0.7829726500000000  0.2500000000000000  0.7921616400000000   0.5249828800000000  0.2500000000000000  0.0993101100000000   0.9750171200000000  0.7500000000000000  0.5993101100000000   0.0249828800000000  0.2500000000000000  0.4006898900000000   0.2170273500000000  0.7500000000000000  0.2078383600000000   0.1702558500000000  0.2500000000000000  0.9957527400000000   0.0703268100000000  0.7500000000000000  0.8259415200000000   0.9296731900000000  0.2500000000000000  0.1740584800000000   0.5703268100000001  0.7500000000000000  0.6740584800000000   0.4296731900000000  0.2500000000000000  0.3259415200000000   0.3345234300000000  0.7500000000000000  0.0556042900000000   0.6654765700000000  0.2500000000000000  0.9443957100000000   0.8345234300000000  0.7500000000000000  0.4443957100000000   0.1654765700000000  0.2500000000000000  0.5556042900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 356.636800     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     5     1 0.000 0.000 0.000