# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/60cea120-4d8a-449d-8c7a-ea5103d85f82/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 Rb2Cd3S4 / Pnma (62) / materials id 18556](https://mdr.nims.go.jp/datasets/7fe45444-c64a-473c-9ff9-2ac29bd5fdd3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 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 S Rb Cd   1.0    14.1214769199999992    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.5125050400000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.5685436399999997 S Rb Cd  16   8  12Direct   0.1390362300000000  0.4626136200000000  0.1006970600000000   0.3609637700000000  0.5373863800000001  0.6006970600000000   0.8609637700000000  0.9626136199999999  0.8993029400000000   0.6390362300000000  0.0373863800000000  0.3993029400000000   0.8609637700000000  0.5373863800000001  0.8993029400000000   0.6390362300000000  0.4626136200000000  0.3993029400000000   0.1390362300000000  0.0373863800000000  0.1006970600000000   0.3609637700000000  0.9626136199999999  0.6006970600000000   0.8567605400000000  0.2500000000000000  0.4583119700000000   0.6432394600000000  0.7500000000000000  0.9583119700000000   0.1432394600000000  0.7500000000000000  0.5416880300000000   0.3567605400000000  0.2500000000000000  0.0416880300000000   0.8482926399999999  0.7500000000000000  0.3869082900000000   0.3482926400000000  0.7500000000000000  0.1130917100000000   0.1517073600000000  0.2500000000000000  0.6130917100000000   0.6517073600000001  0.2500000000000000  0.8869082900000000   0.4641384000000000  0.2500000000000000  0.5226529799999999   0.0358616000000000  0.7500000000000000  0.0226529800000000   0.5358616000000000  0.7500000000000000  0.4773470200000000   0.9641384000000000  0.2500000000000000  0.9773470200000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2533169000000000  0.4069002900000000  0.8170615500000000   0.2466831000000000  0.5930997099999999  0.3170615500000000   0.7466831000000000  0.9069002900000001  0.1829384500000000   0.7533169000000000  0.0930997100000000  0.6829384500000000   0.7466831000000000  0.5930997099999999  0.1829384500000000   0.7533169000000000  0.4069002900000000  0.6829384500000000   0.2533169000000000  0.0930997100000000  0.8170615500000000   0.2466831000000000  0.9069002900000001  0.3170615500000000   0.7057686599999999  0.2500000000000000  0.2457000000000000   0.7942313400000001  0.7500000000000000  0.7457000000000000   0.2942313400000000  0.7500000000000000  0.7543000000000000   0.2057686600000000  0.2500000000000000  0.2543000000000000vasp-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