# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/967c01b2-99c5-4270-9b58-20d28436ac3e/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 Rb2Cd3Se4 / Pnma (62) / materials id 16818](https://mdr.nims.go.jp/datasets/0a963f11-97ea-4651-bb35-71cbe3a1ad9e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  48</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/POSCAR-unitcell Se Rb Cd   1.0    14.5785099099999993    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.9568412399999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.7898801300000002 Se Rb Cd  16   8  12Direct   0.6366447900000001  0.5373631100000000  0.5938714000000000   0.8633552100000000  0.4626368900000000  0.0938714000000000   0.3633552100000000  0.0373631100000000  0.4061286000000000   0.1366447900000000  0.9626368900000000  0.9061286000000000   0.3633552100000000  0.4626368900000000  0.4061286000000000   0.1366447900000000  0.5373631100000000  0.9061286000000000   0.6366447900000001  0.9626368900000000  0.5938714000000000   0.8633552100000000  0.0373631100000000  0.0938714000000000   0.1397044800000000  0.2500000000000000  0.4588434900000000   0.3602955200000000  0.7500000000000000  0.9588434900000000   0.8602955200000000  0.7500000000000000  0.5411565100000000   0.6397044800000000  0.2500000000000000  0.0411565100000000   0.1505178400000000  0.7500000000000000  0.3899802700000000   0.6505178400000000  0.7500000000000000  0.1100197300000000   0.8494821600000000  0.2500000000000000  0.6100197300000000   0.3494821600000000  0.2500000000000000  0.8899802700000000   0.5387457300000000  0.2500000000000000  0.5224434400000000   0.9612542700000000  0.7500000000000000  0.0224434400000000   0.4612542700000000  0.7500000000000000  0.4775565600000000   0.0387457300000000  0.2500000000000000  0.9775565600000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7553841700000000  0.5946485500000001  0.3138243000000000   0.7446158300000000  0.4053514500000000  0.8138243000000001   0.2446158300000000  0.0946485500000000  0.6861756999999999   0.2553841700000000  0.9053514499999999  0.1861757000000000   0.2446158300000000  0.4053514500000000  0.6861756999999999   0.2553841700000000  0.5946485500000001  0.1861757000000000   0.7553841700000000  0.9053514499999999  0.3138243000000000   0.7446158300000000  0.0946485500000000  0.8138243000000001   0.2954082500000000  0.2500000000000000  0.2539810100000000   0.2045917500000000  0.7500000000000000  0.7539810100000000   0.7045917500000001  0.7500000000000000  0.7460189900000000   0.7954082500000000  0.2500000000000000  0.2460189900000000vasp-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     1     2     3 0.000 0.000 0.000