# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b691f56d-d6c8-4a9c-84cf-7d83e3596b97/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 K2Cd3S4 / Pnma (62) / materials id 18101](https://mdr.nims.go.jp/datasets/fc4c4e21-fcbb-4ba6-9dcf-19aae1d811de)

## 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>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </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 K Cd   1.0    13.7738712900000007    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.1715072299999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.6145479600000003 S K Cd  16   8  12Direct   0.8656953600000000  0.0326819800000000  0.6191423500000000   0.6343046400000000  0.9673180200000000  0.1191423500000000   0.1343046400000000  0.5326819800000000  0.3808576500000000   0.3656953600000000  0.4673180200000000  0.8808576500000000   0.1343046400000000  0.9673180200000000  0.3808576500000000   0.3656953600000000  0.0326819800000000  0.8808576500000000   0.8656953600000000  0.4673180200000000  0.6191423500000000   0.6343046400000000  0.5326819800000000  0.1191423500000000   0.1419694800000000  0.2500000000000000  0.9292625100000000   0.3580305200000000  0.7500000000000000  0.4292625100000000   0.8580305200000000  0.7500000000000000  0.0707374900000000   0.6419694800000000  0.2500000000000000  0.5707374900000000   0.1447345000000000  0.7500000000000000  0.8659802599999999   0.6447345000000000  0.7500000000000000  0.6340197400000001   0.8552655000000000  0.2500000000000000  0.1340197400000000   0.3552655000000000  0.2500000000000000  0.3659802600000000   0.5323516300000000  0.2500000000000000  0.0179609300000000   0.9676483700000000  0.7500000000000000  0.5179609300000000   0.4676483700000000  0.7500000000000000  0.9820390700000000   0.0323516300000000  0.2500000000000000  0.4820390700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7481141700000000  0.0921529200000000  0.3396091200000000   0.7518858300000000  0.9078470800000000  0.8396091200000000   0.2518858300000000  0.5921529200000000  0.6603908800000000   0.2481141700000000  0.4078470800000000  0.1603908800000000   0.2518858300000000  0.9078470800000000  0.6603908800000000   0.2481141700000000  0.0921529200000000  0.1603908800000000   0.7481141700000000  0.4078470800000000  0.3396091200000000   0.7518858300000000  0.5921529200000000  0.8396091200000000   0.2969763300000000  0.2500000000000000  0.7205360100000000   0.2030236700000000  0.7500000000000000  0.2205360100000000   0.7030236700000000  0.7500000000000000  0.2794639900000000   0.7969763300000000  0.2500000000000000  0.7794639900000000vasp-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