# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a3508ada-20b1-47b5-be15-45b7c3f7df70/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 CsLaHgSe3 / Cmcm (63) / materials id 11124](https://mdr.nims.go.jp/datasets/3797f3a7-2df8-4477-a909-be0e2d140027)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <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>  24</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 303.165200     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 = 303.165200     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 Se Cs La Hg   1.0     4.3899285099999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.7211958299999992    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.3055537000000008 Se Cs La Hg  12   4   4   4Direct   0.0000000000000000  0.4346300200000000  0.7500000000000000   0.5000000000000000  0.0653699800000000  0.2500000000000000   0.5000000000000000  0.3748891400000000  0.0515507600000000   0.5000000000000000  0.3748891400000000  0.4484492400000000   0.0000000000000000  0.1251108600000000  0.5515507600000000   0.0000000000000000  0.1251108600000000  0.9484492400000000   0.5000000000000000  0.9346300200000000  0.7500000000000000   0.0000000000000000  0.5653699800000000  0.2500000000000000   0.0000000000000000  0.8748891400000001  0.0515507600000000   0.0000000000000000  0.8748891400000001  0.4484492400000000   0.5000000000000000  0.6251108599999999  0.5515507600000000   0.5000000000000000  0.6251108599999999  0.9484492400000000   0.0000000000000000  0.2455051200000000  0.2500000000000000   0.5000000000000000  0.2544948800000000  0.7500000000000000   0.5000000000000000  0.7455051200000000  0.2500000000000000   0.0000000000000000  0.7544948800000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0401929500000000  0.7500000000000000   0.5000000000000000  0.4598070500000000  0.2500000000000000   0.5000000000000000  0.5401929500000000  0.7500000000000000   0.0000000000000000  0.9598070500000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 303.165200     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     4     1     2 0.000 0.000 0.000