# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1bd5cc7b-4f69-4e6f-ac71-10ae88e7c989/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 Cs2Ni3Se4 / Fmmm (69) / materials id 14336](https://mdr.nims.go.jp/datasets/1d077ebc-6e62-4a5d-9bdf-b4dc0892b6aa)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Ni</c><c>     58.69000000</c><c>     16.00000000</c><c>  PAW_PBE Ni_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>    <rc><c>  32</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 = 478.381800     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 Ni Se Cs   1.0     6.1132301399999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.4539352799999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.4261626100000004 Ni Se Cs  12  16   8Direct   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.5000000000000000  0.6673899599999999  0.1042455100000000   0.0000000000000000  0.3326100400000000  0.3957544900000000   0.0000000000000000  0.6673899599999999  0.3957544900000000   0.5000000000000000  0.3326100400000000  0.1042455100000000   0.5000000000000000  0.1673899600000000  0.6042455099999999   0.0000000000000000  0.8326100400000001  0.8957544900000000   0.0000000000000000  0.1673899600000000  0.8957544900000000   0.5000000000000000  0.8326100400000001  0.6042455099999999   0.0000000000000000  0.6673899599999999  0.6042455099999999   0.5000000000000000  0.3326100400000000  0.8957544900000000   0.5000000000000000  0.6673899599999999  0.8957544900000000   0.0000000000000000  0.3326100400000000  0.6042455099999999   0.0000000000000000  0.1673899600000000  0.1042455100000000   0.5000000000000000  0.8326100400000001  0.3957544900000000   0.5000000000000000  0.1673899600000000  0.3957544900000000   0.0000000000000000  0.8326100400000001  0.1042455100000000   0.0000000000000000  0.0000000000000000  0.3430373000000000   0.5000000000000000  0.0000000000000000  0.1569627000000000   0.0000000000000000  0.5000000000000000  0.8430373000000000   0.5000000000000000  0.5000000000000000  0.6569627000000000   0.5000000000000000  0.0000000000000000  0.8430373000000000   0.0000000000000000  0.0000000000000000  0.6569627000000000   0.5000000000000000  0.5000000000000000  0.3430373000000000   0.0000000000000000  0.5000000000000000  0.1569627000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 478.381800     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     2     1 0.000 0.000 0.000