# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d1edbcd8-1460-4940-a721-219f4eb31c61/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 Cs2Ti(CuSe2)2 / P4_2/mcm (132) / materials id 10489](https://mdr.nims.go.jp/datasets/cc5b6f78-a604-45fb-8dbd-b0332273eb9e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 479.242400     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 = 479.242400     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 Ti Cu Se Cs   1.0     5.7684814400000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.7684814400000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.1923589299999993 Ti Cu Se Cs   2   4   8   4Direct   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.7436178600000001  0.2563821400000000  0.1556055100000000   0.7436178600000001  0.7436178600000001  0.3443944900000000   0.2563821400000000  0.2563821400000000  0.6556055100000000   0.7436178600000001  0.7436178600000001  0.6556055100000000   0.2563821400000000  0.2563821400000000  0.3443944900000000   0.7436178600000001  0.2563821400000000  0.8443944900000000   0.2563821400000000  0.7436178600000001  0.8443944900000000   0.2563821400000000  0.7436178600000001  0.1556055100000000   0.7574491999999999  0.7574491999999999  0.0000000000000000   0.2425508000000000  0.7574491999999999  0.5000000000000000   0.7574491999999999  0.2425508000000000  0.5000000000000000   0.2425508000000000  0.2425508000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     3     3     1 0.000 0.000 0.000