# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c3dd30c7-091a-43c4-a192-2ed1375cebb2/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 Cs6K3AlSb4 / P6_3/mmc (194) / materials id 17120](https://mdr.nims.go.jp/datasets/f507ef24-0cb5-4586-8045-6bea79a156dd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  24</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  32</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  48</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 312.390000     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 = 312.390000     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 Al K Sb Cs   1.0    10.9268921300000006    0.0000000000000000    0.0000000000000000    -5.4634460599999999    9.4629661699999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.4185421199999997 Al K Sb Cs   2   6   8  12Direct   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.7500000000000000   0.1192635800000000  0.2385271500000000  0.7500000000000000   0.7614728500000000  0.8807364200000000  0.7500000000000000   0.8807364200000000  0.7614728500000000  0.2500000000000000   0.8807364200000000  0.1192635800000000  0.2500000000000000   0.2385271500000000  0.1192635800000000  0.2500000000000000   0.1192635800000000  0.8807364200000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5262447500000000  0.0524895200000000  0.2500000000000000   0.5262447500000000  0.4737552500000000  0.2500000000000000   0.4737552500000000  0.5262447500000000  0.7500000000000000   0.0524895200000000  0.5262447500000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.9475104800000000  0.4737552500000000  0.2500000000000000   0.4737552500000000  0.9475104800000000  0.7500000000000000   0.4180153700000000  0.2090076800000000  0.9571862000000000   0.7909923200000000  0.2090076800000000  0.9571862000000000   0.7909923200000000  0.5819846300000000  0.9571862000000000   0.2090076800000000  0.4180153700000000  0.4571862000000000   0.2090076800000000  0.7909923200000000  0.0428138000000000   0.5819846300000000  0.7909923200000000  0.4571862000000000   0.2090076800000000  0.7909923200000000  0.4571862000000000   0.4180153700000000  0.2090076800000000  0.5428138000000000   0.7909923200000000  0.5819846300000000  0.5428138000000000   0.2090076800000000  0.4180153700000000  0.0428138000000000   0.5819846300000000  0.7909923200000000  0.0428138000000000   0.7909923200000000  0.2090076800000000  0.5428138000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 312.390000     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     2     2 0.000 0.000 0.000