# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5648408a-8b8f-46b4-b9ae-517b07625894/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 K4CdAs2 / R-3m (166) / materials id 29585](https://mdr.nims.go.jp/datasets/7e0e582c-c2ac-444b-9960-4343df741064)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  24</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  12</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 = 375.246300     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 = 375.246300     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 K As Cd   1.0     5.7430381400000003    0.0000000000000000    0.0000000000000000    -2.8715190700000002    4.9736169300000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   27.6375699099999999 K As Cd  12   6   3Direct   0.0000000000000000  0.0000000000000000  0.2083007800000000   0.6666666700000000  0.3333333300000000  0.1250325500000000   0.3333333300000000  0.6666666700000000  0.0577764000000000   0.3333333300000000  0.6666666700000000  0.2755569300000000   0.6666666700000000  0.3333333300000000  0.5416341200000000   0.3333333300000000  0.6666666700000000  0.4583658800000000   0.0000000000000000  0.0000000000000000  0.3911097300000000   0.0000000000000000  0.0000000000000000  0.6088902700000001   0.3333333300000000  0.6666666700000000  0.8749674500000000   0.0000000000000000  0.0000000000000000  0.7916992200000000   0.6666666700000000  0.3333333300000000  0.7244430700000000   0.6666666700000000  0.3333333300000000  0.9422236000000000   0.6666666700000000  0.3333333300000000  0.2437343600000000   0.0000000000000000  0.0000000000000000  0.0895989700000000   0.3333333300000000  0.6666666700000000  0.5770677000000000   0.6666666700000000  0.3333333300000000  0.4229323000000000   0.0000000000000000  0.0000000000000000  0.9104010300000001   0.3333333300000000  0.6666666700000000  0.7562656400000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     4     4     1 0.000 0.000 0.000