# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/414eeef7-f689-4972-a9b7-9db601178d9a/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 CsTiCu3Se4 / P2_1/m (11) / materials id 570706](https://mdr.nims.go.jp/datasets/3d6698b2-8249-4029-b477-656be8b43af6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  16</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  48</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  64</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 = 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 Cs Ti Cu Se   1.0     5.7203105699999997    0.0000000000000000    0.0045284200000000     0.0000000000000000    7.6351820000000004    0.0000000000000000    -2.8467625499999998    0.0000000000000000    9.6911138599999997 Cs Ti Cu Se   2   2   6   8Direct   0.8026003200000000  0.2500000000000000  0.1192980100000000   0.1973996800000000  0.7500000000000000  0.8807019900000000   0.1482874800000000  0.7500000000000000  0.2950932300000000   0.8517125200000000  0.2500000000000000  0.7049067700000000   0.7204223599999999  0.5105660599999999  0.4984104000000000   0.6537783900000000  0.7500000000000000  0.3044020900000000   0.3462216100000000  0.2500000000000000  0.6955979100000000   0.2795776400000000  0.4894339400000000  0.5015896000000000   0.2795776400000000  0.0105660600000000  0.5015896000000000   0.7204223599999999  0.9894339400000000  0.4984104000000000   0.3883946600000000  0.4920213900000000  0.2863958400000000   0.6116053400000000  0.9920213900000000  0.7136041600000000   0.3883946600000000  0.0079786100000000  0.2863958400000000   0.6116053400000000  0.5079786100000000  0.7136041600000000   0.9728504600000000  0.2500000000000000  0.4909494400000000   0.0271495400000000  0.7500000000000000  0.5090505599999999   0.1970943100000000  0.2500000000000000  0.8953043300000000   0.8029056900000000  0.7500000000000000  0.1046956700000000vasp-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     3     2 0.000 0.000 0.000