# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/070c28a6-c52e-4280-8c03-cc7117d04ff5/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 Cs2NaHoCl6 / Fm-3m (225) / materials id 542951](https://mdr.nims.go.jp/datasets/4ae2c6ea-781a-4642-9776-9fd95e502d68)

## 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>Ho</c><c>    164.93000000</c><c>      9.00000000</c><c>  PAW_PBE Ho_3 06Sep2000                </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 Ho Cl   1.0    10.6348153300000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.6348153300000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.6348153300000003 Cs Na Ho Cl   8   4   4  24Direct   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2563971400000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2563971400000000   0.0000000000000000  0.0000000000000000  0.2436028600000000   0.0000000000000000  0.2436028600000000  0.0000000000000000   0.0000000000000000  0.2563971400000000  0.5000000000000000   0.7436028600000000  0.0000000000000000  0.5000000000000000   0.2563971400000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.7563971400000000   0.0000000000000000  0.5000000000000000  0.7436028600000000   0.0000000000000000  0.7436028600000000  0.5000000000000000   0.0000000000000000  0.7563971400000000  0.0000000000000000   0.7436028600000000  0.5000000000000000  0.0000000000000000   0.7563971400000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.7563971400000000   0.5000000000000000  0.0000000000000000  0.7436028600000000   0.5000000000000000  0.2436028600000000  0.5000000000000000   0.5000000000000000  0.2563971400000000  0.0000000000000000   0.2436028600000000  0.0000000000000000  0.0000000000000000   0.7563971400000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2563971400000000   0.5000000000000000  0.5000000000000000  0.2436028600000000   0.5000000000000000  0.7436028600000000  0.0000000000000000   0.5000000000000000  0.7563971400000000  0.5000000000000000   0.2436028600000000  0.5000000000000000  0.5000000000000000vasp-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