# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/822466d1-66ba-4357-a2f1-3ab4e79c6440/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 CsNdHgSe3 / Cmcm (63) / materials id 510065](https://mdr.nims.go.jp/datasets/80fa8fc9-b86b-4247-8350-3d973ec73c97)

## 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>  24</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 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>  72</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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 Hg Nd Cs Se   1.0     4.3119473399999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.8030156399999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.1524544500000005 Hg Nd Cs Se   4   4   4  12Direct   0.0000000000000000  0.4591109000000000  0.7500000000000000   0.5000000000000000  0.0408891000000000  0.2500000000000000   0.5000000000000000  0.9591109000000000  0.7500000000000000   0.0000000000000000  0.5408891000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.2461700900000000  0.7500000000000000   0.0000000000000000  0.2538299100000000  0.2500000000000000   0.0000000000000000  0.7461700900000000  0.7500000000000000   0.5000000000000000  0.7538299100000000  0.2500000000000000   0.0000000000000000  0.3755577500000000  0.9517932400000000   0.5000000000000000  0.1244422500000000  0.0482067600000000   0.5000000000000000  0.1244422500000000  0.4517932400000000   0.0000000000000000  0.3755577500000000  0.5482067600000000   0.0000000000000000  0.0656130900000000  0.7500000000000000   0.5000000000000000  0.4343869100000000  0.2500000000000000   0.5000000000000000  0.8755577500000000  0.9517932400000000   0.0000000000000000  0.6244422500000000  0.0482067600000000   0.0000000000000000  0.6244422500000000  0.4517932400000000   0.5000000000000000  0.8755577500000000  0.5482067600000000   0.5000000000000000  0.5656130900000000  0.7500000000000000   0.0000000000000000  0.9343869100000000  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     5     1     2 0.000 0.000 0.000