# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1ee0a647-1e12-444e-9ac3-52d1090fb609/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 CsPt2Se3 / R-3m (166) / materials id 573316](https://mdr.nims.go.jp/datasets/9d389ed2-59cd-4a44-9c93-3a5d4613529c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  48</c><c>Pt</c><c>    195.08000000</c><c>     10.00000000</c><c>  PAW_PBE Pt 04Feb2005                  </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 = 299.367900     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/POSCAR-unitcell Cs Pt Se   1.0     7.4407176300000000    0.0000000000000000    0.0000000000000000    -3.7203588100000000    6.4438504900000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   20.9997371199999989 Cs Pt Se   6  12  18Direct   0.6666666700000000  0.3333333300000000  0.5328063599999999   0.3333333300000000  0.6666666700000000  0.4671936400000000   0.3333333300000000  0.6666666700000000  0.8661396900000000   0.0000000000000000  0.0000000000000000  0.8005269699999999   0.0000000000000000  0.0000000000000000  0.1994730300000000   0.6666666700000000  0.3333333300000000  0.1338603100000000   0.6666666700000000  0.8333333300000000  0.3333333300000000   0.1666666700000000  0.3333333300000000  0.3333333300000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.1666666700000000  0.8333333300000000  0.3333333300000000   0.3333333300000000  0.1666666700000000  0.6666666700000000   0.8333333300000000  0.6666666700000000  0.6666666700000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.8333333300000000  0.1666666700000000  0.6666666700000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.8377350200000000  0.1622649800000000  0.3911685600000000   0.1622649800000000  0.8377350200000000  0.6088314400000000   0.8377350200000000  0.6754700400000000  0.3911685600000000   0.3245299600000000  0.1622649800000000  0.3911685600000000   0.6754700400000000  0.8377350200000000  0.6088314400000000   0.1622649800000000  0.3245299600000000  0.6088314400000000   0.5044016800000000  0.4955983200000000  0.7245018900000000   0.8289316500000000  0.1710683500000000  0.9421647700000000   0.5044016800000000  0.0088033800000000  0.7245018900000000   0.9911966200000000  0.4955983200000000  0.7245018900000000   0.3421367100000000  0.1710683500000000  0.9421647700000000   0.8289316500000000  0.6578632900000000  0.9421647700000000   0.1710683500000000  0.8289316500000000  0.0578352300000000   0.4955983200000000  0.5044016800000000  0.2754981100000000   0.1710683500000000  0.3421367100000000  0.0578352300000000   0.6578632900000000  0.8289316500000000  0.0578352300000000   0.0088033800000000  0.5044016800000000  0.2754981100000000   0.4955983200000000  0.9911966200000000  0.2754981100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 299.367900     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