# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9be67383-c00d-4203-9ac6-ad84f94ff9b8/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 Cs3Sb2Cl9 / P321 (150) / materials id 567196](https://mdr.nims.go.jp/datasets/f5925398-4b9d-45f7-82f5-2beecd9c61a3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  16</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  72</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 = 341.213600     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 Cs Sb Cl   1.0     7.5495317599999998    0.0000000000000000    0.0000000000000000    -3.7747658700000000    6.5380862899999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.2411714200000006 Cs Sb Cl   3   2   9Direct   0.3333333300000000  0.6666666700000000  0.3355982800000000   0.6666666700000000  0.3333333300000000  0.6644017200000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.8150070500000000   0.6666666700000000  0.3333333300000000  0.1849929500000000   0.5005943600000000  0.5005943600000000  0.0000000000000000   0.3468465600000000  0.1736990600000000  0.3353606600000000   0.0000000000000000  0.4994056400000000  0.0000000000000000   0.8268524700000000  0.6531534400000000  0.3353606600000000   0.1731475300000000  0.8263009400000000  0.6646393400000000   0.4994056400000000  0.0000000000000000  0.0000000000000000   0.1736990600000000  0.3468465600000000  0.6646393400000000   0.8263009400000000  0.1731475300000000  0.3353606600000000   0.6531534400000000  0.8268524700000000  0.6646393400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     3     3     2 0.000 0.000 0.000