# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7dcd8739-8b86-4236-9c49-25fa62ce56e4/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 CsHg5Cl11 / C2/m (12) / materials id 568628](https://mdr.nims.go.jp/datasets/f594dc47-66ba-4d04-ac6e-aff93798d39a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     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>  40</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </c></rc>    <rc><c>  88</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 Hg Cl   1.0    11.4747053200000000    0.0000000000000000    0.0319827800000000     0.0000000000000000   14.2384896899999998    0.0000000000000000    -3.1960446299999998    0.0000000000000000    5.9052161500000002 Cs Hg Cl   2  10  22Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.8134132500000000  0.1646844400000000  0.3217527800000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.1865867500000000  0.8353155600000000  0.6782472200000000   0.1865867500000000  0.1646844400000000  0.6782472200000000   0.8134132500000000  0.8353155600000000  0.3217527800000000   0.3134132500000000  0.6646844400000000  0.3217527800000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.6865867500000000  0.3353155600000000  0.6782472200000000   0.6865867500000000  0.6646844400000000  0.6782472200000000   0.3134132500000000  0.3353155600000000  0.3217527800000000   0.2975202000000000  0.8748580200000000  0.0596524700000000   0.5783916800000000  0.2809316400000000  0.3054498800000000   0.5783916800000000  0.7190683600000001  0.3054498800000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.4216083200000000  0.7190683600000001  0.6945501199999999   0.2975202000000000  0.1251419800000000  0.0596524700000000   0.3511509300000000  0.0000000000000000  0.6144038500000000   0.6488490700000000  0.0000000000000000  0.3855961500000000   0.7024798000000000  0.8748580200000000  0.9403475300000000   0.4216083200000000  0.2809316400000000  0.6945501199999999   0.7024798000000000  0.1251419800000000  0.9403475300000000   0.7975202000000000  0.3748580200000000  0.0596524700000000   0.0783916800000000  0.7809316400000000  0.3054498800000000   0.0783916800000000  0.2190683600000000  0.3054498800000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.9216083200000000  0.2190683600000000  0.6945501199999999   0.7975202000000000  0.6251419800000000  0.0596524700000000   0.8511509300000000  0.5000000000000000  0.6144038500000000   0.1488490700000000  0.5000000000000000  0.3855961500000000   0.2024798000000000  0.3748580200000000  0.9403475300000000   0.9216083200000000  0.7809316400000000  0.6945501199999999   0.2024798000000000  0.6251419800000000  0.9403475300000000vasp-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     1     3 0.000 0.000 0.000