# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4a27074e-2637-4811-8cc6-a7fcc8a87247/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 CsCuSe4 / P2_12_12_1 (19) / materials id 17095](https://mdr.nims.go.jp/datasets/63d66432-b57c-4a47-bb02-db77b1ffb35e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  96</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>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 Cu Se Cs   1.0     5.4187934999999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.7017322799999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.1499132000000003 Cu Se Cs   4  16   4Direct   0.9687032600000000  0.1277892900000000  0.9429212200000000   0.5312967399999999  0.8722107100000001  0.4429212200000000   0.0312967400000000  0.6277892899999999  0.5570787800000000   0.4687032600000000  0.3722107100000000  0.0570787800000000   0.6064924100000000  0.3980388400000000  0.5518076400000000   0.8935075900000000  0.6019611600000000  0.0518076400000000   0.3935075900000000  0.8980388400000000  0.9481923600000000   0.1064924100000000  0.1019611600000000  0.4481923600000000   0.8379578599999999  0.3767978100000000  0.1543766000000000   0.3379578600000000  0.1232021900000000  0.8456234000000000   0.1620421400000000  0.8767978100000000  0.3456234000000000   0.6620421400000001  0.6232021900000000  0.6543766000000000   0.6615223299999999  0.1317161000000000  0.4197100000000000   0.1615223300000000  0.3682839000000000  0.5802900000000000   0.3384776700000000  0.6317161000000000  0.0802900000000000   0.8384776700000001  0.8682839000000000  0.9197100000000000   0.1419474700000000  0.2016751800000000  0.0931184300000000   0.6419474700000001  0.2983248200000000  0.9068815700000000   0.8580525300000000  0.7016751800000001  0.4068815700000000   0.3580525300000000  0.7983248199999999  0.5931184300000000   0.6713020700000000  0.9528270500000000  0.1780410100000000   0.1713020700000000  0.5471729500000000  0.8219589899999999   0.3286979300000000  0.4528270500000000  0.3219589900000000   0.8286979300000000  0.0471729500000000  0.6780410100000001vasp-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     4     2     1 0.000 0.000 0.000