# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d991504a-9906-4ee3-9eef-31a014df1fd7/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 Cs2NaSmCl6 / Fm-3m (225) / materials id 580541](https://mdr.nims.go.jp/datasets/4a8b88a8-231f-4594-b5e8-88435f7c4743)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>   4</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   4</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </c></rc>    <rc><c>  24</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/POSCAR-unitcell Cs Na Sm Cl   1.0    10.7649148500000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.7649148500000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.7649148500000003 Cs Na Sm Cl   8   4   4  24Direct   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7471944100000000   0.0000000000000000  0.5000000000000000  0.2528055900000000   0.7471944100000000  0.5000000000000000  0.0000000000000000   0.2528055900000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.2471944100000000  0.0000000000000000   0.0000000000000000  0.7528055900000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.2471944100000000   0.0000000000000000  0.0000000000000000  0.7528055900000000   0.7471944100000000  0.0000000000000000  0.5000000000000000   0.2528055900000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.7471944100000000  0.5000000000000000   0.0000000000000000  0.2528055900000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2471944100000000   0.5000000000000000  0.5000000000000000  0.7528055900000000   0.2471944100000000  0.5000000000000000  0.5000000000000000   0.7528055900000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.2471944100000000  0.5000000000000000   0.5000000000000000  0.7528055900000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7471944100000000   0.5000000000000000  0.0000000000000000  0.2528055900000000   0.2471944100000000  0.0000000000000000  0.0000000000000000   0.7528055900000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.7471944100000000  0.0000000000000000   0.5000000000000000  0.2528055900000000  0.0000000000000000vasp-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     2     2     2 0.000 0.000 0.000